diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index ed279b4aaf664a3faa1ab385f70d2e7e46b708dd..4b368ae4041497fe92917f96b7e16d8c057285c3 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -55,3 +55,17 @@ build-mpi-fortran: paths: - badges/ allow_failure: false + +build-mpi-voronoi: + stage: build + tags: + - linux + when: always + script: + - ./ci/build_mpi_voronoi.sh + artifacts: + name: pages + when: always + paths: + - badges/ + allow_failure: false diff --git a/CMakeLists.txt b/CMakeLists.txt index d62c7a06cba6c732bd7d372fb0a7a3517e0d3bd9..463423948252911c5a4ac0c9b5f49c1be5e911f7 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,6 +1,7 @@ cmake_minimum_required (VERSION 3.1) option(CM_ALL_VTK_OUTPUT "VTK output routine" OFF) +option(CM_ALL_VORONOI "Voronoi-based loadbalancing scheme (requires Voro++)" OFF) option(CM_ALL_FORTRAN "VTK output routine" OFF) enable_language(CXX) @@ -18,9 +19,35 @@ find_package(MPI REQUIRED) if(CM_ALL_VTK_OUTPUT) message("Using VTK output") FIND_PACKAGE(VTK REQUIRED) + if(NOT VTK_FOUND) + message(FATAL_ERROR "VTK not found, help CMake to find it by setting VTK_LIBRARY and VTK_INCLUDE_DIR") + endif() add_compile_options("-DALL_VTK_OUTPUT") endif(CM_ALL_VTK_OUTPUT) +if(CM_ALL_VORONOI) + find_package(VORO) + if(NOT VORO_FOUND) + message(STATUS "voro++ not found by cmake, trying to find voro++ in system") + find_library(CM_ALL_VORO_LIB voro++ PATH_SUFFIXES lib) + find_path(CM_ALL_VORO_INC "voro++.hh" PATH_SUFFIXES include) + if (CM_ALL_VORO_LIB AND CM_ALL_VORO_INC) + message(STATUS "voro++ found in system, using system version") + elseif(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/contrib/voro++) + message(STATUS "voro++ not found in system, compiling version in contrib/voro++") + add_subdirectory(contrib/voro++) + set(CM_ALL_VORO_INC ../contrib/voro++/include) + set(CM_ALL_VORO_LIB "-L../contrib/voro++/src -lvoro") + else() + message(FATAL_ERROR "no version of voro++ found, cannot use CM_ALL_VORONOI!") + endif() + else() + set(CM_ALL_VORO_INC ${VORO_INCLUDE_DIRS}) + set(CM_ALL_VORO_LIB ${VORO_LIBRARY_DIRS}) + endif() + add_compile_options("-DALL_VORONOI") +endif() + add_subdirectory(src) add_subdirectory(example) diff --git a/ci/build_mpi_voronoi.sh b/ci/build_mpi_voronoi.sh new file mode 100755 index 0000000000000000000000000000000000000000..18cafc1344a545c99c32496a27b845f6da26d03f --- /dev/null +++ b/ci/build_mpi_voronoi.sh @@ -0,0 +1,26 @@ +#!/bin/bash +source $(cd "$(dirname "$0")"; pwd -P)/ci_funcs.sh + +# create badge +create_badge "${BADGE_FILENAME}" build-mpi unknown "--color=#808080" +[[ ${BADGE_ONLY} ]] && pushbadge_exit "${BADGE_FILENAME}" 0 + +# load MPI environment +load_MPI + +# build +mkdir -p build && cd build + +if [[ $? == 0 ]]; then + + CC=mpicc CXX=mpicxx FC=mpif90 ${CMAKE} -DCM_ALL_VORONOI=ON .. + make VERBOSE=1 + + if [[ $? == 0 ]]; then + create_badge "${BADGE_FILENAME}" build-mpi passed --color=green + pushbadge_exit "${BADGE_FILENAME}" 0 + fi +fi + +create_badge "${BADGE_FILENAME}" build-mpi failed --color=red +pushbadge_exit "${BADGE_FILENAME}" 1 diff --git a/contrib/voro++/.gitignore b/contrib/voro++/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..259148fa18f9fb7ef58563f4ff15fc7b172339fb --- /dev/null +++ b/contrib/voro++/.gitignore @@ -0,0 +1,32 @@ +# Prerequisites +*.d + +# Compiled Object files +*.slo +*.lo +*.o +*.obj + +# Precompiled Headers +*.gch +*.pch + +# Compiled Dynamic libraries +*.so +*.dylib +*.dll + +# Fortran module files +*.mod +*.smod + +# Compiled Static libraries +*.lai +*.la +*.a +*.lib + +# Executables +*.exe +*.out +*.app diff --git a/contrib/voro++/CMakeLists.txt b/contrib/voro++/CMakeLists.txt new file mode 100644 index 0000000000000000000000000000000000000000..5f1637d9d6e5ae0e51816900755afadd6750e857 --- /dev/null +++ b/contrib/voro++/CMakeLists.txt @@ -0,0 +1,7 @@ +project(voro) +cmake_minimum_required(VERSION 2.8) + +include_directories (include) +add_subdirectory (src) + +install (DIRECTORY include/ DESTINATION include FILES_MATCHING PATTERN "*.hh") \ No newline at end of file diff --git a/contrib/voro++/examples/basic/Makefile b/contrib/voro++/examples/basic/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..0b042f986d8a8b8c71b04ff8a4b693b0a6f13d13 --- /dev/null +++ b/contrib/voro++/examples/basic/Makefile @@ -0,0 +1,31 @@ +# Voro++ makefile +# +# Author : Chris H. Rycroft (LBL / UC Berkeley) +# Email : chr@alum.mit.edu +# Date : August 30th 2011 + +# Load the common configuration file +include ../../config.mk + +# List of executables +EXECUTABLES=single_cell platonic random_points import + +# Makefile rules +all: $(EXECUTABLES) + +single_cell: single_cell.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o single_cell single_cell.cc -lvoro++ + +platonic: platonic.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o platonic platonic.cc -lvoro++ + +random_points: random_points.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o random_points random_points.cc -lvoro++ + +import: import.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o import import.cc -lvoro++ + +clean: + rm -f $(EXECUTABLES) + +.PHONY: all clean diff --git a/contrib/voro++/examples/basic/README b/contrib/voro++/examples/basic/README new file mode 100644 index 0000000000000000000000000000000000000000..b8da51075ad02131f64ce7234b6f129d12d2ba34 --- /dev/null +++ b/contrib/voro++/examples/basic/README @@ -0,0 +1,44 @@ +Voro++ basic example codes +========================== +These programs demonstrate some basic usage of the Voro++ library. + +1. single_cell.cc introduces the basic voronoicell class. It creates a simple +cell by cutting it with a number of random planes. It outputs the cell to a file +called single_cell.gnu, which can be visualized in gnuplot using the following +commands: + +set style data lines +splot 'single_cell.gnu' + +2. platonic.cc uses the voronoicell class to make the five Platonic solids, +which are output to files that can be visualized in gnuplot. + +3. random_points.cc introduces the container class, for holding particle +positions in a box. After creating a container, it adds a small number of +random points to the box. It then calculates the sum of the volumes of the +Voronoi cells, and compares it to the container volume - since the cells should +perfectly partition the container, these two should be identical to within +numerical accuracy. The code then saves the particle positions to +"random_points_p.gnu" and the Voronoi cells to "random_points_v.gnu". These can +be visualized in gnuplot using the command: + +splot 'random_points_p.gnu' u 2:3:4 with points, 'random_points_v.gnu' with lines + +4. import.cc demonstrates the ability of the code to import a list of particles +from a text file. The code imports a text file called 'pack_ten_cube' which +contains a thousand particles in a cube of side length 10. Each line of this +file has the form: + +<Numerical ID> <x coordinate> <y coordinate> <z coordinate> + +The code imports the particles into the container, and then saves the particles +and Voronoi cells in gnuplot and POV-Ray formats. To visualize the particles in +gnuplot, use the command: + +splot 'pack_ten_cube' u 2:3:4 with points, 'pack_ten_cube.gnu' with lines + +To create a POV-Ray rendering of the particles, the scene header file +import.pov must be used, which includes the output from the program. To render +an 800x600 image with antialiasing, use the command: + +povray +W800 +H600 +A0.01 +Oimport.png import.pov diff --git a/contrib/voro++/examples/basic/import.cc b/contrib/voro++/examples/basic/import.cc new file mode 100644 index 0000000000000000000000000000000000000000..0f5662686d7a38f06e57278421fe2f0656c5d782 --- /dev/null +++ b/contrib/voro++/examples/basic/import.cc @@ -0,0 +1,36 @@ +// File import example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-5,x_max=5; +const double y_min=-5,y_max=5; +const double z_min=0,z_max=10; + +// Set up the number of blocks that the container is divided into +const int n_x=6,n_y=6,n_z=6; + +int main() { + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + + //Randomly add particles into the container + con.import("pack_ten_cube"); + + // Save the Voronoi network of all the particles to text files + // in gnuplot and POV-Ray formats + con.draw_cells_gnuplot("pack_ten_cube.gnu"); + con.draw_cells_pov("pack_ten_cube_v.pov"); + + // Output the particles in POV-Ray format + con.draw_particles_pov("pack_ten_cube_p.pov"); +} diff --git a/contrib/voro++/examples/basic/import.pov b/contrib/voro++/examples/basic/import.pov new file mode 100644 index 0000000000000000000000000000000000000000..f6a5ce2dae9209c5430946c707e228da3f36acfe --- /dev/null +++ b/contrib/voro++/examples/basic/import.pov @@ -0,0 +1,35 @@ +#version 3.6; + +// Right-handed coordinate system in which the z-axis points upwards +camera { + location <30,-50,25> + sky z + right -0.24*x*image_width/image_height + up 0.24*z + look_at <0,0,4.5> +} + +// White background +background{rgb 1} + +// Two lights with slightly different colors +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-12,12> color rgb <0.38,0.40,0.40>} + +// Radius of the Voronoi cell network +#declare r=0.08; + +// Radius of the particles +#declare s=0.5; + +// Particles +union{ +#include "pack_ten_cube_p.pov" + pigment{rgb 0.95} finish{reflection 0.1 specular 0.3 ambient 0.42} +} + +// Voronoi cells +union{ +#include "pack_ten_cube_v.pov" + pigment{rgb <1,0.4,0.45>} finish{specular 0.5 ambient 0.42} +} diff --git a/contrib/voro++/examples/basic/pack_ten_cube b/contrib/voro++/examples/basic/pack_ten_cube new file mode 100644 index 0000000000000000000000000000000000000000..6f3f3945ae15441b08f43dcffffc3bd5618ed404 --- /dev/null +++ b/contrib/voro++/examples/basic/pack_ten_cube @@ -0,0 +1,1000 @@ +23 1.777747557 -3.492096799 0.4999833772 +9 -1.504573524 4.5003357507 0.499881119 +14 -3.593346295 -4.079478798 0.4996447752 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+1000 -0.20067931 2.163537647 8.576889586 +998 -0.831590021 -2.080974616 9.317990532 +994 -2.093629351 -3.021839841 8.880745724 +989 4.500002198 -3.39950078 8.1275595 +996 -1.980374672 1.424254016 8.737942194 +993 4.500010695 3.509580542 8.936973656 +997 3.930587835 0.431726975 8.710245516 +990 -0.183949164 3.317686018 8.472233888 +999 -2.786339984 -0.200038612 8.964692098 +992 0.553129847 1.620738631 8.947201684 +985 4.297770052 4.5000146144 8.65360408 +995 3.369822948 -3.515511354 8.399149886 +987 2.642179778 4.5000268747 8.436795444 diff --git a/contrib/voro++/examples/basic/platonic.cc b/contrib/voro++/examples/basic/platonic.cc new file mode 100644 index 0000000000000000000000000000000000000000..4e8aa5bd92255a3485943781c427d342251c94ca --- /dev/null +++ b/contrib/voro++/examples/basic/platonic.cc @@ -0,0 +1,86 @@ +// Platonic solids example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Golden ratio constants +const double Phi=0.5*(1+sqrt(5.0)); +const double phi=0.5*(1-sqrt(5.0)); + +int main() { + voronoicell v; + + // Create a tetrahedron + v.init(-2,2,-2,2,-2,2); + v.plane(1,1,1); + v.plane(1,-1,-1); + v.plane(-1,1,-1); + v.plane(-1,-1,1); + + v.draw_gnuplot(0,0,0,"tetrahedron.gnu"); + + // Create a cube. Since this is the default shape + // we don't need to do any plane cutting. + v.init(-1,1,-1,1,-1,1); + v.draw_gnuplot(0,0,0,"cube.gnu"); + + // Create an octahedron + v.init(-2,2,-2,2,-2,2); + v.plane(1,1,1); + v.plane(-1,1,1); + v.plane(1,-1,1); + v.plane(-1,-1,1); + v.plane(1,1,-1); + v.plane(-1,1,-1); + v.plane(1,-1,-1); + v.plane(-1,-1,-1); + + v.draw_gnuplot(0,0,0,"octahedron.gnu"); + + // Create a dodecahedron + v.init(-2,2,-2,2,-2,2); + v.plane(0,Phi,1); + v.plane(0,-Phi,1); + v.plane(0,Phi,-1); + v.plane(0,-Phi,-1); + v.plane(1,0,Phi); + v.plane(-1,0,Phi); + v.plane(1,0,-Phi); + v.plane(-1,0,-Phi); + v.plane(Phi,1,0); + v.plane(-Phi,1,0); + v.plane(Phi,-1,0); + v.plane(-Phi,-1,0); + + v.draw_gnuplot(0,0,0,"dodecahedron.gnu"); + + // Create an icosahedron + v.init(-2,2,-2,2,-2,2); + v.plane(1,1,1); + v.plane(-1,1,1); + v.plane(1,-1,1); + v.plane(-1,-1,1); + v.plane(1,1,-1); + v.plane(-1,1,-1); + v.plane(1,-1,-1); + v.plane(-1,-1,-1); + v.plane(0,phi,Phi); + v.plane(0,phi,-Phi); + v.plane(0,-phi,Phi); + v.plane(0,-phi,-Phi); + v.plane(Phi,0,phi); + v.plane(Phi,0,-phi); + v.plane(-Phi,0,phi); + v.plane(-Phi,0,-phi); + v.plane(phi,Phi,0); + v.plane(phi,-Phi,0); + v.plane(-phi,Phi,0); + v.plane(-phi,-Phi,0); + + v.draw_gnuplot(0,0,0,"icosahedron.gnu"); + +} diff --git a/contrib/voro++/examples/basic/random_points.cc b/contrib/voro++/examples/basic/random_points.cc new file mode 100644 index 0000000000000000000000000000000000000000..cc4a5acfbb98b66d025e1fbfb61913b1bb55d529 --- /dev/null +++ b/contrib/voro++/examples/basic/random_points.cc @@ -0,0 +1,54 @@ +// Voronoi calculation example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-1,x_max=1; +const double y_min=-1,y_max=1; +const double z_min=-1,z_max=1; +const double cvol=(x_max-x_min)*(y_max-y_min)*(x_max-x_min); + +// Set up the number of blocks that the container is divided into +const int n_x=6,n_y=6,n_z=6; + +// Set the number of particles that are going to be randomly introduced +const int particles=20; + +// This function returns a random double between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + int i; + double x,y,z; + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + + // Randomly add particles into the container + for(i=0;i<particles;i++) { + x=x_min+rnd()*(x_max-x_min); + y=y_min+rnd()*(y_max-y_min); + z=z_min+rnd()*(z_max-z_min); + con.put(i,x,y,z); + } + + // Sum up the volumes, and check that this matches the container volume + double vvol=con.sum_cell_volumes(); + printf("Container volume : %g\n" + "Voronoi volume : %g\n" + "Difference : %g\n",cvol,vvol,vvol-cvol); + + // Output the particle positions in gnuplot format + con.draw_particles("random_points_p.gnu"); + + // Output the Voronoi cells in gnuplot format + con.draw_cells_gnuplot("random_points_v.gnu"); +} diff --git a/contrib/voro++/examples/basic/single_cell.cc b/contrib/voro++/examples/basic/single_cell.cc new file mode 100644 index 0000000000000000000000000000000000000000..e2d4788bf711057232333881ea43b0a6d8e5d5b2 --- /dev/null +++ b/contrib/voro++/examples/basic/single_cell.cc @@ -0,0 +1,36 @@ +// Single Voronoi cell example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// This function returns a random floating point number between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + double x,y,z,rsq,r; + voronoicell v; + + // Initialize the Voronoi cell to be a cube of side length 2, centered + // on the origin + v.init(-1,1,-1,1,-1,1); + + // Cut the cell by 250 random planes which are all a distance 1 away + // from the origin, to make an approximation to a sphere + for(int i=0;i<250;i++) { + x=2*rnd()-1; + y=2*rnd()-1; + z=2*rnd()-1; + rsq=x*x+y*y+z*z; + if(rsq>0.01&&rsq<1) { + r=1/sqrt(rsq);x*=r;y*=r;z*=r; + v.plane(x,y,z,1); + } + } + + // Output the Voronoi cell to a file, in the gnuplot format + v.draw_gnuplot(0,0,0,"single_cell.gnu"); +} diff --git a/contrib/voro++/examples/custom/Makefile b/contrib/voro++/examples/custom/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..e2726e19b82bc451543c0c5087fee6dfe2ade472 --- /dev/null +++ b/contrib/voro++/examples/custom/Makefile @@ -0,0 +1,28 @@ +# Voro++ makefile +# +# Author : Chris H. Rycroft (LBL / UC Berkeley) +# Email : chr@alum.mit.edu +# Date : August 30th 2011 + +# Load the common configuration file +include ../../config.mk + +# List of executables +EXECUTABLES=cell_statistics custom_output radical + +# Makefile rules +all: $(EXECUTABLES) + +cell_statistics: cell_statistics.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o cell_statistics cell_statistics.cc -lvoro++ + +custom_output: custom_output.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o custom_output custom_output.cc -lvoro++ + +radical: radical.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o radical radical.cc -lvoro++ + +clean: + rm -f $(EXECUTABLES) + +.PHONY: all clean diff --git a/contrib/voro++/examples/custom/README b/contrib/voro++/examples/custom/README new file mode 100644 index 0000000000000000000000000000000000000000..b0dd6d3a504341fc48b8616b941d3a0649f7f2df --- /dev/null +++ b/contrib/voro++/examples/custom/README @@ -0,0 +1,27 @@ +Customized output examples +========================== +The output of Voro++ can be customized to contain a variety of statistics about +the Voronoi cells. Voro++ can also calculated the radical Voronoi tessellation +for polydisperse packings where the cutting plane positions are displaced +according to the particle radii. + +1. cell_statistics.cc constructs a simple Voronoi cell, and then demonstrates +the large number of routines in the voronoicell class that will compute +different statistics about the cell. + +2. custom_output.cc loads in a small monodisperse packing in a cube of side +length six from the file pack_six_cube. It then uses the basic output routine +print_all() to save the particle positions and Voronoi volumes to the file +packing.standard. The routine print_all_neighbor() is also demonstrated, saving +the particle positions, Voronoi volumes and neighbors to the file +packing.neighbor. Three customized outputs are then created using the +print_all_custom() routine. + +3. radical.cc loads in a small monodisperse packing from the file +pack_six_cube, and saves the Voronoi tessellation to pack_six_cube.gnu. It then +loads in a polydisperse packing in the same geometry from the file +pack_six_cube_poly, and it saves the radical Voronoi tessellation to +pack_six_cube_poly.gnu. These can be overlaid in gnuplot using the commands: + +set style data lines +splot 'pack_six_cube.gnu', 'pack_six_cube_poly.gnu' diff --git a/contrib/voro++/examples/custom/cell_statistics.cc b/contrib/voro++/examples/custom/cell_statistics.cc new file mode 100644 index 0000000000000000000000000000000000000000..a96df2a6d4264a72143f5d574162221883275a0b --- /dev/null +++ b/contrib/voro++/examples/custom/cell_statistics.cc @@ -0,0 +1,52 @@ +// Simple cell statistics demonstration code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// This function returns a random floating point number between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + double x,y,z; + voronoicell v; + + // Initialize the Voronoi cell to be a cube of side length 2, centered + // on the origin + v.init(-1,1,-1,1,-1,1); + + // Remove one edge of the cell with a single plane cut + v.plane(1,1,0,2); + + // Output the Voronoi cell to a file in gnuplot format + v.draw_gnuplot(0,0,0,"simple_cell.gnu"); + + // Output vertex-based statistics + printf("Total vertices : %d\n",v.p); + printf("Vertex positions : ");v.output_vertices();puts(""); + printf("Vertex orders : ");v.output_vertex_orders();puts(""); + printf("Max rad. sq. vertex : %g\n\n",0.25*v.max_radius_squared()); + + // Output edge-based statistics + printf("Total edges : %d\n",v.number_of_edges()); + printf("Total edge distance : %g\n",v.total_edge_distance()); + printf("Face perimeters : ");v.output_face_perimeters();puts("\n"); + + // Output face-based statistics + printf("Total faces : %d\n",v.number_of_faces()); + printf("Surface area : %g\n",v.surface_area()); + printf("Face freq. table : ");v.output_face_freq_table();puts(""); + printf("Face orders : ");v.output_face_orders();puts(""); + printf("Face areas : ");v.output_face_areas();puts(""); + printf("Face normals : ");v.output_normals();puts(""); + printf("Face vertices : ");v.output_face_vertices();puts("\n"); + + // Output volume-based statistics + v.centroid(x,y,z); + printf("Volume : %g\n" + "Centroid vector : (%g,%g,%g)\n",v.volume(),x,y,z); + +} diff --git a/contrib/voro++/examples/custom/custom_output.cc b/contrib/voro++/examples/custom/custom_output.cc new file mode 100644 index 0000000000000000000000000000000000000000..2f3944242bc6a7579e70e93afc26e6a781700239 --- /dev/null +++ b/contrib/voro++/examples/custom/custom_output.cc @@ -0,0 +1,52 @@ +// Custom output example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-3,x_max=3; +const double y_min=-3,y_max=3; +const double z_min=0,z_max=6; + +// Set up the number of blocks that the container is divided +// into. +const int n_x=3,n_y=3,n_z=3; + +int main() { + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block. + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + + // Import the monodisperse test packing and output the Voronoi + // tessellation in gnuplot and POV-Ray formats. + con.import("pack_six_cube"); + + // Do a custom output routine to store the number of vertices, edges, + // and faces of each Voronoi cell + con.print_custom( + "ID=%i, pos=(%x,%y,%z), vertices=%w, edges=%g, faces=%s", + "packing.custom1"); + + // Do a custom output routine to store a variety of face-based + // statistics. Store the particle ID and position, the number of faces + // the total face area, the order of each face, the areas of each face, + // the vertices making up each face, and the neighboring particle (or + // wall) corresponding to each face. + con.print_custom("%i %q %s %F %a %f %t %l %n","packing.custom2"); + + // Do a custom output routine that outputs the particle IDs and + // positions, plus the volume and the centroid position relative to the + // particle center + con.print_custom("%i %q %v %c","packing.custom3"); + + // Also create POV-Ray output of the Voronoi cells for use in the + // rendering + con.draw_cells_pov("pack_six_cube_v.pov"); +} diff --git a/contrib/voro++/examples/custom/custom_output.pl b/contrib/voro++/examples/custom/custom_output.pl new file mode 100644 index 0000000000000000000000000000000000000000..3daf6b1f8fff79c6d49d2f9594110df941781892 --- /dev/null +++ b/contrib/voro++/examples/custom/custom_output.pl @@ -0,0 +1,24 @@ +#!/usr/bin/perl + +# Open the custom output from the custom_output.cc program +open A,"packing.custom1" or die "Can't open file \"packing.custom1\"\n"; + +# Open the POV-Ray file +open B,">custom_output_p.pov" or die "Can't open output file\n"; + +# Loop over all lines in the packing.custom1 file +while(<A>) { + + # Use a regular expression to get the particle position and the number + # of faces of the Voronoi cell. These will be stored in the variables + # $1 and $2. + m/pos=\((.*)\).*faces=(\d*)/; + + # Print a sphere to the POV-Ray file, giving it a different texture + # depending on the number of faces of the Voronoi cell + print B "sphere{<$1>,0.5 texture{t$2}}\n"; +} + +# Close the two files +close A; +close B; diff --git a/contrib/voro++/examples/custom/custom_output.pov b/contrib/voro++/examples/custom/custom_output.pov new file mode 100644 index 0000000000000000000000000000000000000000..dac853cc5f7e9357c1529f097a2ff6d40bd75fd3 --- /dev/null +++ b/contrib/voro++/examples/custom/custom_output.pov @@ -0,0 +1,56 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +// Increase tracing level for more accurate reflections +global_settings { + max_trace_level 64 +} + +// Right-handed coordinate system where the z-axis points upwards +camera { + location <30,-50,25> + sky z + right -0.15*x*image_width/image_height + up 0.15*z + look_at <0,0,2.8> +} + +// White background +background{rgb 1} + +// Two lights with slightly different colors +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-12,12> color rgb <0.43,0.45,0.45>} + +// The radius of the cylinders to be used when drawing the Voronoi cells +#declare r=0.06; + +// The radius of the particles +#declare s=0.5; + +// Different colors for the particles +#declare f1=finish{reflection 0.17 specular 0.3 ambient 0.42} +#declare t8=texture{pigment{rgb <0.6,0.6,0.6>} finish{f1}} +#declare t9=texture{pigment{rgb <0.7,0.3,1>} finish{f1}} +#declare t10=texture{pigment{rgb <0.3,0.7,1>} finish{f1}} +#declare t11=texture{pigment{rgb <0.2,0.9,0.9>} finish{f1}} +#declare t12=texture{pigment{rgb <0.3,1,0.7>} finish{f1}} +#declare t13=texture{pigment{rgb <0.7,1,0.3>} finish{f1}} +#declare t14=texture{pigment{rgb <0.9,0.9,0.2>} finish{f1}} +#declare t15=texture{pigment{rgb <1,0.7,0.3>} finish{f1}} +#declare t16=texture{pigment{rgb <1,0.3,0.7>} finish{f1}} +#declare t17=texture{pigment{rgb <0.9,0.2,0.9>} finish{f1}} +#declare t18=texture{pigment{rgb <1,1,1>} finish{f1}} + +// The particle packing +union{ +#include "custom_output_p.pov" +} + +// The computed Voronoi cells +union{ +#include "pack_six_cube_v.pov" + texture{T_Silver_4B} +} diff --git a/contrib/voro++/examples/custom/pack_six_cube b/contrib/voro++/examples/custom/pack_six_cube new file mode 100644 index 0000000000000000000000000000000000000000..066f2067f01d48db8eb779015d8f3652213280d7 --- /dev/null +++ b/contrib/voro++/examples/custom/pack_six_cube @@ -0,0 +1,216 @@ +1 -1.633531566 1.0081779456 0.4997643894 +2 -2.3175495108 2.50004343396 0.4998098766 +3 -0.0883292022000002 2.49998487024 0.49997382 +4 -0.5905249392 2.1141400272 1.2739520638 +5 -1.6354550196 0.00777687119999992 0.4998135702 +6 2.50024371 1.7052004254 1.1066620646 +7 1.6163377164 0.378218796 0.4996352686 +8 0.6450816684 1.8136706778 0.4991881638 +9 1.3723354464 2.50001343222 0.4998503506 +10 -2.49477600042 -2.4994533834 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-0.1588704822 5.057989534 +215 -2.50001512608 1.3339185534 5.148295084 +216 -1.0131713934 2.5000168179 5.230870194 diff --git a/contrib/voro++/examples/custom/pack_six_cube.pov b/contrib/voro++/examples/custom/pack_six_cube.pov new file mode 100644 index 0000000000000000000000000000000000000000..84364abce4d4ca2fbfa037fe8cc11a985667e95c --- /dev/null +++ b/contrib/voro++/examples/custom/pack_six_cube.pov @@ -0,0 +1,35 @@ +#version 3.6; + +// Right-handed coordinate system where the z-axis points upwards +camera { + location <30,-50,25> + sky z + right -0.15*x*image_width/image_height + up 0.15*z + look_at <0,0,2.8> +} + +// White background +background{rgb 1} + +// Two lights with slightly different colors +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-12,12> color rgb <0.43,0.45,0.45>} + +// The radius of the cylinders to be used when drawing the Voronoi cells +#declare r=0.08; + +// The radius of the particles +#declare s=0.5; + +// The particle packing +union{ +#include "pack_six_cube_p.pov" + pigment{rgb <0.92,0.65,1>} finish{reflection 0.17 specular 0.3 ambient 0.42} +} + +// The computed Voronoi cells +union{ +#include "pack_six_cube_v.pov" + pigment{rgb <0.7,0.95,1>} finish{specular 0.5 ambient 0.42} +} diff --git a/contrib/voro++/examples/custom/pack_six_cube_poly b/contrib/voro++/examples/custom/pack_six_cube_poly new file mode 100644 index 0000000000000000000000000000000000000000..73bcdf20d0a2cd0c0bdbaa385d67beb49f773e7f --- /dev/null +++ b/contrib/voro++/examples/custom/pack_six_cube_poly @@ -0,0 +1,159 @@ +1 2.2943224014 -1.0464559164 0.705670375 0.7060563124 +2 -2.2131251616 -0.2534282466 0.4179088816 0.4179333901 +3 0.4986979062 -2.2939091778 0.7059446546 0.7062197784 +4 -1.1363949942 2.51662017456 0.4833167708 0.4835316314 +5 2.5828525206 -2.5704232026 0.4170765074 0.4171853937 +6 2.5312613994 0.0813363383999999 0.4686585474 0.4687482872 +7 0.5270681202 0.1822394328 0.4566503184 0.4566702648 +8 -1.8090864528 -2.4784758522 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5.104615992 0.2664296597 +151 -2.5832557326 -1.4049308712 5.751830462 0.4167636988 +152 1.5354658446 -0.00829035900000008 5.96063277 0.6640629242 +153 -1.7109245526 -1.0595021664 5.944676482 0.5411024747 +154 2.6796552096 2.1823488846 5.31882093 0.3203466498 +155 -0.3250549086 1.5328440306 5.45032619 0.5047825301 +156 -1.026100956 1.520969247 6.202284836 0.5233534934 +157 1.2170797572 -0.7873677756 5.30232077 0.3354648203 +158 0.5536985856 2.295029025 5.731413028 0.6438728258 +159 2.5065769272 0.6006610446 6.121709486 0.4934687094 +160 -2.0501973498 -0.0777889722000005 6.039149584 0.501875366 diff --git a/contrib/voro++/examples/custom/pack_six_cube_poly.pov b/contrib/voro++/examples/custom/pack_six_cube_poly.pov new file mode 100644 index 0000000000000000000000000000000000000000..40c3b67391c6bccd25e9fe6699903879d17d9271 --- /dev/null +++ b/contrib/voro++/examples/custom/pack_six_cube_poly.pov @@ -0,0 +1,33 @@ +#version 3.6; + +// Right-handed coordinate system where the z-axis points upwards +camera { + location <30,-50,25> + sky z + right -0.15*x*image_width/image_height + up 0.15*z + look_at <0,0,2.8> +} + +// White background +background{rgb 1} + +// Two lights with slightly different colors +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-12> color rgb <0.43,0.45,0.45>} + +// The radius of the cylinders to be used when drawing the Voronoi cells +#declare r=0.08; + +// The polydisperse particle packing +union{ +#include "pack_six_cube_poly_p.pov" + pigment{rgb <0.92,0.65,1>} finish{reflection 0.17 specular 0.3 ambient 0.42} +} + +// The Voronoi cells for the packing, computed using the radical Voronoi +// tessellation +union{ +#include "pack_six_cube_poly_v.pov" + pigment{rgb <0.7,0.95,1>} finish{specular 0.5 ambient 0.42} +} diff --git a/contrib/voro++/examples/custom/radical.cc b/contrib/voro++/examples/custom/radical.cc new file mode 100644 index 0000000000000000000000000000000000000000..8ce9bd7326ec9c6f677126b691488f3ecbf00f21 --- /dev/null +++ b/contrib/voro++/examples/custom/radical.cc @@ -0,0 +1,43 @@ +// Radical Voronoi tessellation example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-3,x_max=3; +const double y_min=-3,y_max=3; +const double z_min=0,z_max=6; + +// Set up the number of blocks that the container is divided +// into. +const int n_x=3,n_y=3,n_z=3; + +int main() { + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block. Import + // the monodisperse test packing and output the Voronoi + // tessellation in gnuplot and POV-Ray formats. + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + con.import("pack_six_cube"); + con.draw_cells_gnuplot("pack_six_cube.gnu"); + con.draw_cells_pov("pack_six_cube_v.pov"); + con.draw_particles_pov("pack_six_cube_p.pov"); + + // Create a container for polydisperse particles using the same + // geometry as above. Import the polydisperse test packing and + // output the Voronoi radical tessellation in gnuplot and POV-Ray + // formats. + container_poly conp(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + conp.import("pack_six_cube_poly"); + conp.draw_cells_gnuplot("pack_six_cube_poly.gnu"); + conp.draw_cells_pov("pack_six_cube_poly_v.pov"); + conp.draw_particles_pov("pack_six_cube_poly_p.pov"); +} diff --git a/contrib/voro++/examples/degenerate/Makefile b/contrib/voro++/examples/degenerate/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..61bad1c3bc24fd4f46a7522c3f560140c1f87c53 --- /dev/null +++ b/contrib/voro++/examples/degenerate/Makefile @@ -0,0 +1,25 @@ +# Voro++ makefile +# +# Author : Chris H. Rycroft (LBL / UC Berkeley) +# Email : chr@alum.mit.edu +# Date : August 30th 2011 + +# Load the common configuration file +include ../../config.mk + +# List of executables +EXECUTABLES=degenerate degenerate2 + +# Makefile rules +all: degenerate degenerate2 + +degenerate: $(SOURCE) degenerate.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o degenerate degenerate.cc -lvoro++ + +degenerate2: $(SOURCE) degenerate2.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o degenerate2 degenerate2.cc -lvoro++ + +clean: + rm -f $(EXECUTABLES) + +.PHONY: all clean diff --git a/contrib/voro++/examples/degenerate/README b/contrib/voro++/examples/degenerate/README new file mode 100644 index 0000000000000000000000000000000000000000..f81b2977c70b04e45486b26c3a6698127d9598ea --- /dev/null +++ b/contrib/voro++/examples/degenerate/README @@ -0,0 +1,21 @@ +Examples of degenerate vertex support +===================================== +Voronoi cells are irregular polyhedra whose faces are made by random plane cuts +due to neighboring particles, and typically all the vertices of these polyhedra +have order 3, since creating higher order vertices can only occur if a plane +cut intersects an existing vertex. + +In order to make the code robust for handling very large systems, Voro++ +correctly handles these cases, by taking the approach that if a plane is within +a particular numerical tolerance of an existing vertex, it treats the plane as +perfectly intersecting that vertex, and it recomputes the cell topology +accordingly, allowing it to have perfect representations of objects such as an +octahedron. These example codes demonstrate this support: + +1. higher_test.cc - this code creates an object by cutting with planes aligned +in a conical arragement along the positive and negative axes in the x, y, and z +directions. This results in six very high order vertices, and often many order +four vertices. + +2. higher_test2.cc - this code creates an approximation to a sphere, by cutting +with many different planes aligned in locally random conical arrangements. diff --git a/contrib/voro++/examples/degenerate/degenerate.cc b/contrib/voro++/examples/degenerate/degenerate.cc new file mode 100644 index 0000000000000000000000000000000000000000..c997b02a00f2ad19736b9cbf2f7ee385d344451a --- /dev/null +++ b/contrib/voro++/examples/degenerate/degenerate.cc @@ -0,0 +1,48 @@ +// Degenerate Voronoi cell example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +const double pi=3.1415926535897932384626433832795; + +// The number of planes to be cut around each coordinate axis +const int n=32; +const double step=2*pi/n; + +// The angle (in radians) of the cutting planes from horizontal +const double theta=pi/4-0.25; + +int main() { + double x,y,z,phi; + voronoicell v; + + // Initialize the Voronoi cell to be a cube of side length 2, centered + // on the origin + v.init(-1,1,-1,1,-1,1); + + // Plane cutting + for(phi=0;phi<2*pi-0.5*step;phi+=step) { + x=cos(theta);y=cos(phi)*sin(theta);z=sin(phi)*sin(theta); + v.plane(x,y,z,1); + v.plane(-x,y,z,1); + v.plane(y,x,z,1); + v.plane(y,-x,z,1); + v.plane(y,z,x,1); + v.plane(y,z,-x,1); + } + + // Check that the relation table is correct, and that there are no + // duplicate edges + v.check_relations(); + v.check_duplicates(); + + // Output the Voronoi cell to a file in Gnuplot format + v.draw_gnuplot(0,0,0,"degenerate.gnu"); + + // Output the Voronoi cell to a file in POV-Ray format + v.draw_pov(0,0,0,"degenerate_v.pov"); +} diff --git a/contrib/voro++/examples/degenerate/degenerate.pov b/contrib/voro++/examples/degenerate/degenerate.pov new file mode 100644 index 0000000000000000000000000000000000000000..74edc85293a1bd9001aa2488cff97411b3555633 --- /dev/null +++ b/contrib/voro++/examples/degenerate/degenerate.pov @@ -0,0 +1,33 @@ +#version 3.6; + +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <15,10,-30> + right 0.04*x*image_width/image_height + up 0.04*y + look_at <0,0,0> +} + +background{rgb 1} + +light_source{<-4,35,-20> color rgb <0.72,0.7,0.7>} +light_source{<20,5,-10> color rgb <0.4,0.42,0.42>} + +#declare r=0.01; + +union{ +#include "degenerate_v.pov" + texture{T_Gold_3C} +} + +sphere{<0,0,0>,0.5-r + pigment{rgb <0.1,0.15,0.4>} + finish{reflection 0.25 specular 0.4 ambient 0.6} +} diff --git a/contrib/voro++/examples/degenerate/degenerate2.cc b/contrib/voro++/examples/degenerate/degenerate2.cc new file mode 100644 index 0000000000000000000000000000000000000000..6165d605d14516390afd4ca3aaf698e75669809b --- /dev/null +++ b/contrib/voro++/examples/degenerate/degenerate2.cc @@ -0,0 +1,64 @@ +// Degenerate vertex example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +const double pi=3.1415926535897932384626433832795; + +// The total number of points to create as degenerate vertices +const int points=100; + +// The number of planes that will be cut around each point +const int n=64; +const double step=2*pi/n; + +// The angle (in radians) of the cutting planes from horizontal +const double theta=0.04; + +// This function returns a random floating point number between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + double x,y,z,rsq,r,phi; + voronoicell v; + int n=0; + + // Initialize the Voronoi cell to be a cube of side length 2, centered on + // the origin + v.init(-1,1,-1,1,-1,1); + + // Plane cutting + while(n<points) { + + // Choose a random point + x=2*rnd()-1; + y=2*rnd()-1; + z=2*rnd()-1; + + // Skip it if it's outside the unit sphere or too close to the + // origin + rsq=x*x+y*y+z*z; + if(rsq<0.01||rsq>1) continue; + + // Rescale the point so that it has modulus 1, and then apply + // plane cuts around this point + r=1/sqrt(rsq);x*=r;y*=r;z*=r; + rsq=sqrt(x*x+y*y);r=z/rsq; + for(phi=rnd()*step;phi<2*pi;phi+=step) + v.plane(x*cos(theta)+sin(theta)*(-y*cos(phi)/rsq-x*r*sin(phi)), + y*cos(theta)+sin(theta)*(x*cos(phi)/rsq-y*r*sin(phi)), + z*cos(theta)+sin(theta)*rsq*sin(phi),1); + n++; + } + + // Output the Voronoi cell to a file in Gnuplot format + v.draw_gnuplot(0,0,0,"degenerate2.gnu"); + + // Optional POV-Ray output + v.draw_pov(0,0,0,"degenerate2_v.pov"); + v.draw_pov_mesh(0,0,0,"degenerate2_m.pov"); +} diff --git a/contrib/voro++/examples/degenerate/degenerate2.pov b/contrib/voro++/examples/degenerate/degenerate2.pov new file mode 100644 index 0000000000000000000000000000000000000000..a734a5ea1c5eb8713d576be761e3d60f2a2c324b --- /dev/null +++ b/contrib/voro++/examples/degenerate/degenerate2.pov @@ -0,0 +1,32 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <1,2.5,-5> + right 0.2*x*image_width/image_height + up 0.2*y + look_at <0,0,0> +} + +background{rgb 1} + +light_source{<-0.8,3,-2> color rgb <0.77,0.75,0.75>} +light_source{<2.5,1.2,-1.2> color rgb <0.38,0.40,0.40>} + +#declare r=0.002; + +union{ +#include "degenerate2_m.pov" + pigment{rgb <1,0.2,0.25>} finish{specular 0.2 ambient 0.42} +} + +union{ +#include "degenerate2_v.pov" + texture{T_Gold_3C} +} diff --git a/contrib/voro++/examples/extra/Makefile b/contrib/voro++/examples/extra/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..89e6517affe0023d0036ed7b5f31feedc272ad46 --- /dev/null +++ b/contrib/voro++/examples/extra/Makefile @@ -0,0 +1,34 @@ +# Voro++ makefile +# +# Author : Chris H. Rycroft (LBL / UC Berkeley) +# Email : chr@alum.mit.edu +# Date : August 30th 2011 + +# Load the common configuration file +include ../../config.mk + +# List of executables +EXECUTABLES=box_cut cut_region superellipsoid irregular + +# Makefile rules +all: $(EXECUTABLES) + +box_cut: box_cut.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o box_cut box_cut.cc -lvoro++ + +cut_region: cut_region.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o cut_region cut_region.cc -lvoro++ + +superellipsoid: superellipsoid.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o superellipsoid superellipsoid.cc -lvoro++ + +irregular: irregular.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o irregular irregular.cc -lvoro++ + +finite_sys: finite_sys.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o finite_sys finite_sys.cc -lvoro++ + +clean: + rm -f $(EXECUTABLES) + +.PHONY: all clean diff --git a/contrib/voro++/examples/extra/README b/contrib/voro++/examples/extra/README new file mode 100644 index 0000000000000000000000000000000000000000..85ce45a944deed0d4697546a1153cd87ba577b33 --- /dev/null +++ b/contrib/voro++/examples/extra/README @@ -0,0 +1,27 @@ +Extra examples +============== +This directory contains miscellaneous extra examples of the code. + +box_cut.cc - this creates a large Voronoi cell, and then cuts the cell by a +group of points within a small box, to demonstrate space that particles within +a block can possibly affect. Different topologies are visible depending on +whether a face, edge, or corner of the box is aligned with the cell. + +cut_region.cc - this program demonstrates the plane_intersects() routine for +determining whether a plane has any intersection with a Voronoi cell. The +program creates a test Voronoi cell, saves it to "cell.gnu", and then maps out +the region of space which can possibly influence it and saves an outline of it +to "cell_cut_region.gnu". These can be visualized in gnuplot using: + +splot 'cell.gnu' with lines, 'cell_cut_region.gnu' with dots + +superellipsoid.cc - this creates a cell in the shape of a superellipsoid +(satisfying the equation x^4+y^4+z^4=1) and outputs the results in gnuplot +format to "superellipsoid.gnu". + +irregular.cc - this code makes use of a wall class as a method of handling a +Voronoi tessellation for an irregular group of particles. Each Voronoi cell is +initialized to be a dodecahedron surronding the particle, which is then cut. +This stops Voronoi cells from extending a long way out to the computational +boundaries. The output can be visualized using the POV-Ray header file +irregular.pov. diff --git a/contrib/voro++/examples/extra/box_cut.cc b/contrib/voro++/examples/extra/box_cut.cc new file mode 100644 index 0000000000000000000000000000000000000000..7eb0916c5e93c7042045cdeed25853ab576abd19 --- /dev/null +++ b/contrib/voro++/examples/extra/box_cut.cc @@ -0,0 +1,32 @@ +// Box cutting example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Parameters controlling the center of the test box +const double cx=1.5,cy=1.5,cz=1.5; + +int main() { + double x,y,z; + voronoicell v; + + // Initialize the Voronoi cell to be a cube of side length 16, centered + // on the origin + v.init(-8,8,-8,8,-8,8); + + // Cut by a grid of points in a box of width one, centered on + // (cx,cy,cz) + for(x=cx-0.5;x<cx+0.55;x+=0.1) for(y=cy-0.5;y<cy+0.55;y+=0.1) + for(z=cz-0.5;z<cz+0.55;z+=0.1) v.plane(x,y,z); + + // Output the Voronoi cell in gnuplot format + v.draw_gnuplot(0,0,0,"box_cut.gnu"); + + // Now make a small file that contains the test box + v.init(cx-0.5,cx+0.5,cy-0.5,cy+0.5,cz-0.5,cz+0.5); + v.draw_gnuplot(0,0,0,"box_cut.points"); +} diff --git a/contrib/voro++/examples/extra/cut_region.cc b/contrib/voro++/examples/extra/cut_region.cc new file mode 100644 index 0000000000000000000000000000000000000000..3b8b10bcf70b4029a4033d6cf44e57b34ea51ed2 --- /dev/null +++ b/contrib/voro++/examples/extra/cut_region.cc @@ -0,0 +1,72 @@ +// Cell cutting region example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +const double pi=3.1415926535897932384626433832795; + +// This constant sets the tolerance in the bisection search algorithm +const double tolwidth=1e-7; + +// This constant determines the density of points to test +const double theta_step=pi/200; + +int main() { + double x,y,z,r,rmin,rmax; + double theta,phi,phi_step; + voronoicell v; + FILE *fp=safe_fopen("cell_cut_region.gnu","w"); + + // Initialize the Voronoi cell to be an octahedron and make a single + // plane cut to add some variation + v.init_octahedron(1); + v.plane(0.4,0.3,1,0.1); + + // Output the cell in gnuplot format + v.draw_gnuplot(0,0,0,"cell.gnu"); + + // Now test over direction vectors from the center of the sphere. For + // each vector, carry out a search to find the maximum distance along + // that vector that a plane will intersect with cell, and save it to + // the output file. + for(theta=theta_step*0.5;theta<pi;theta+=theta_step) { + phi_step=2*pi/(int(2*pi*sin(theta)/theta_step)+1); + for(phi=phi_step*0.5;phi<2*pi;phi+=phi_step) { + + // Calculate a direction to look along + x=sin(theta)*cos(phi); + y=sin(theta)*sin(phi); + z=cos(theta); + + // Now carry out a bisection search. Here, we initialize + // a minimum and a maximum guess for the distance + // along this vector. Keep multiplying rmax by two until + // the plane no longer makes a cut. + rmin=0;rmax=1; + while (v.plane_intersects(x,y,z,rmax)) rmax*=2; + + // We now know that the distance is somewhere between + // rmin and rmax. Test the point halfway in-between + // these two. If it intersects, then move rmin to this + // point; otherwise, move rmax there. At each stage the + // bounding interval is divided by two. Exit when the + // width of the interval is smaller than the tolerance. + while (rmax-rmin>tolwidth) { + r=(rmax+rmin)*0.5; + if (v.plane_intersects(x,y,z,r)) rmin=r; + else rmax=r; + } + + // Output this point to file + r=(rmax+rmin)*0.5; + x*=r;y*=r;z*=r; + fprintf(fp,"%g %g %g\n",x,y,z); + } + } + + fclose(fp); +} diff --git a/contrib/voro++/examples/extra/irregular.cc b/contrib/voro++/examples/extra/irregular.cc new file mode 100644 index 0000000000000000000000000000000000000000..3f9dd9df1bbab8b992eb9c49bfdff30a6655ac4c --- /dev/null +++ b/contrib/voro++/examples/extra/irregular.cc @@ -0,0 +1,70 @@ +// Irregular packing example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-6,x_max=6; +const double y_min=-6,y_max=6; +const double z_min=-3,z_max=9; + +// Golden ratio constants +const double Phi=0.5*(1+sqrt(5.0)); +const double phi=0.5*(1-sqrt(5.0)); + +// Set up the number of blocks that the container is divided +// into. +const int n_x=5,n_y=5,n_z=5; + +// Create a wall class that, whenever called, will replace the Voronoi cell +// with a prescribed shape, in this case a dodecahedron +class wall_initial_shape : public wall { + public: + wall_initial_shape() { + + // Create a dodecahedron + v.init(-2,2,-2,2,-2,2); + v.plane(0,Phi,1);v.plane(0,-Phi,1);v.plane(0,Phi,-1); + v.plane(0,-Phi,-1);v.plane(1,0,Phi);v.plane(-1,0,Phi); + v.plane(1,0,-Phi);v.plane(-1,0,-Phi);v.plane(Phi,1,0); + v.plane(-Phi,1,0);v.plane(Phi,-1,0);v.plane(-Phi,-1,0); + }; + bool point_inside(double x,double y,double z) {return true;} + bool cut_cell(voronoicell &c,double x,double y,double z) { + + // Set the cell to be equal to the dodecahedron + c=v; + return true; + } + bool cut_cell(voronoicell_neighbor &c,double x,double y,double z) { + + // Set the cell to be equal to the dodecahedron + c=v; + return true; + } + private: + voronoicell v; +}; + +int main() { + + // Create a container with the geometry given above. This is bigger + // than the particle packing itself. + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + + // Create the "initial shape" wall class and add it to the container + wall_initial_shape(wis); + con.add_wall(wis); + + // Import the irregular particle packing + con.import("pack_irregular"); + + // Save the particles and Voronoi cells in POV-Ray format + con.draw_particles_pov("irregular_p.pov"); + con.draw_cells_pov("irregular_v.pov"); +} diff --git a/contrib/voro++/examples/extra/irregular.pov b/contrib/voro++/examples/extra/irregular.pov new file mode 100644 index 0000000000000000000000000000000000000000..ac461b267ba015a9c1049eb9661422b96f183de4 --- /dev/null +++ b/contrib/voro++/examples/extra/irregular.pov @@ -0,0 +1,34 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +camera { + location <0,-50,15> + sky z + right -0.25*x*image_width/image_height + up 0.25*y + look_at <0,0,0> +} + +background{rgb 1} + +light_source{<-16,-30,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-16,8> color rgb <0.43,0.45,0.45>} + +#declare r=0.05; +#declare s=0.5; + +#declare particles=union { +#include "irregular_p.pov" + pigment{rgb 0.9} finish{reflection 0.2 specular 0.25 ambient 0.28 metallic} +} + +union{particles translate <-4,0,0>} +union{particles translate <4,0,0>} + +union{ +#include "irregular_v.pov" + translate <4,0,0> + pigment{rgb <0.7,0.3,0.9>} finish{specular 0.5 ambient 0.42} +} diff --git a/contrib/voro++/examples/extra/pack_irregular b/contrib/voro++/examples/extra/pack_irregular new file mode 100644 index 0000000000000000000000000000000000000000..a9e845351a36a30a2351280f93afbb0b73afcb0c --- /dev/null +++ b/contrib/voro++/examples/extra/pack_irregular @@ -0,0 +1,90 @@ +72 -0.147483 -0.558693 -3.18934 +9 -2.41157 -1.29774 -1.06982 +80 -1.47859 -1.8335 -1.36336 +65 -0.711941 -2.41131 -1.64334 +64 -0.4797 -1.21197 -2.50408 +20 -1.42529 -0.939487 -1.80822 +40 -1.23958 0.407091 -1.66298 +79 -2.15132 0.907402 -1.59593 +66 -1.53942 -0.324634 -1.02788 +0 -0.413499 0.327672 -2.81041 +7 0.539113 0.879889 -1.70334 +10 -0.531341 -0.241038 -1.12169 +22 -0.697165 -0.321415 -2.10456 +59 0.392636 -0.224244 -2.07623 +67 0.763622 0.563918 -2.62516 +36 -0.30969 0.754975 -1.08361 +45 1.579 0.889521 -1.4745 +47 1.4156 -0.647419 -1.48749 +84 2.28022 0.210077 -1.69046 +15 0.77776 1.81164 -1.68825 +42 -0.18009 1.616 -1.8986 +54 0.560998 2.64828 -1.1852 +23 -1.87416 -2.33337 0.0595857 +41 -1.44546 -1.42998 0.0496244 +3 0.648987 -2.47874 -0.114855 +5 -0.539766 -1.84268 0.146595 +52 0.0605186 -2.7285 0.762346 +87 0.506043 -1.30521 0.122018 +56 0.125353 -1.8152 -0.649339 +27 1.23838 -1.98443 0.524113 +11 -1.7844 -0.395658 0.171453 +13 -1.56182 0.417102 0.228077 +53 -1.05622 0.840323 0.989743 +21 -1.73028 0.613184 -0.737932 +24 -2.70227 0.360208 -0.694108 +43 -2.26163 0.0972097 0.905263 +2 -0.846054 0.37304 -0.320826 +8 0.881191 0.180836 -0.691522 +83 0.220646 -0.586568 -0.560328 +32 -0.929809 -0.630924 -0.2915 +57 -0.740037 -0.0210996 0.59228 +50 0.224453 -0.1255 0.328453 +49 -0.337601 -0.932723 0.508691 +74 2.15102 -0.586216 -0.812645 +85 2.74671 0.216964 -0.805714 +82 1.07437 0.400501 0.359586 +55 -1.95062 2.07317 0.607831 +86 -1.52454 1.40705 -0.00434567 +69 -2.21193 1.06183 0.646364 +89 -0.387785 2.20094 -0.16407 +61 -0.849347 1.52048 -0.733213 +68 -0.635487 1.68349 0.655008 +70 0.495467 2.5636 0.133158 +18 0.305068 1.94276 0.946142 +76 0.987675 1.2686 -0.403397 +14 1.59053 2.0932 0.386613 +26 1.08147 2.78732 0.911973 +44 1.96939 1.24919 -0.592929 +46 2.94129 1.02209 0.994683 +19 1.18461 2.24248 -0.516429 +88 2.2082 1.30683 0.376432 +39 -1.12068 -1.89589 2.01622 +37 -1.35954 -1.23596 1.02763 +17 -0.390062 -2.44346 1.60836 +78 0.309306 -1.49032 2.25291 +71 0.465111 -1.82342 1.13741 +60 -2.51128 -0.741988 1.52195 +62 -2.26236 0.132924 1.93737 +77 -1.58329 0.16374 2.79988 +16 -1.40954 -0.246268 1.30018 +34 -1.34135 -0.920726 2.03534 +28 0.465115 0.780311 1.96134 +31 -0.530333 0.808298 2.08415 +35 -0.443838 -0.132428 2.41211 +51 0.76714 0.0380576 2.56075 +63 0.424234 -0.520687 1.23131 +73 -0.487922 -0.869208 1.49529 +29 -0.0885648 0.57667 1.05946 +1 1.53919 -0.840006 2.01191 +12 1.61355 -0.981671 1.0564 +75 1.46049 0.694938 1.91717 +58 -1.67927 1.51233 1.39003 +33 -1.05848 1.00787 2.90952 +4 -0.110568 1.67679 1.82049 +6 -0.822763 1.82494 1.80562 +81 0.694696 2.26858 2.02688 +25 0.235788 1.78411 2.77166 +30 0.783889 1.06523 1.04789 +38 2.09077 1.30555 1.4377 +48 1.28628 1.88704 1.31663 diff --git a/contrib/voro++/examples/extra/superellipsoid.cc b/contrib/voro++/examples/extra/superellipsoid.cc new file mode 100644 index 0000000000000000000000000000000000000000..d81978d64ec414d7e82761997f6c47e1a23da4d3 --- /dev/null +++ b/contrib/voro++/examples/extra/superellipsoid.cc @@ -0,0 +1,41 @@ +// Superellipsoid example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// This function returns a random floating point number between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + double x,y,z,rsq,r; + voronoicell v; + + // Initialize the Voronoi cell to be a cube of side length 2, centered + // on the origin + v.init(-1,1,-1,1,-1,1); + + // Cut the cell by 5000 random planes that are scaled to create a + // superellipsoid + for(int i=0;i<5000;i++) { + x=2*rnd()-1; + y=2*rnd()-1; + z=2*rnd()-1; + rsq=x*x*x*x+y*y*y*y+z*z*z*z; + if(rsq>0.01&&rsq<1) { + r=1/sqrt(sqrt(rsq)); + x*=r;y*=r;z*=r; + v.plane(x*x*x,y*y*y,z*z*z,x*x*x*x+y*y*y*y+z*z*z*z); + } + } + + // Output the Voronoi cell to a file, in the gnuplot format + v.draw_gnuplot(0,0,0,"superellipsoid.gnu"); + + // Output the Voronoi cell to a file in POV-Ray formats + v.draw_pov(0,0,0,"superellipsoid_v.pov"); + v.draw_pov_mesh(0,0,0,"superellipsoid_m.pov"); +} diff --git a/contrib/voro++/examples/extra/superellipsoid.pov b/contrib/voro++/examples/extra/superellipsoid.pov new file mode 100644 index 0000000000000000000000000000000000000000..4429e89bde478e2ce588b5e1169f19a1fc8e09f5 --- /dev/null +++ b/contrib/voro++/examples/extra/superellipsoid.pov @@ -0,0 +1,32 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <1,2.5,-5> + right 0.23*x*image_width/image_height + up 0.23*y + look_at <0,0,0> +} + +background{rgb 1} + +light_source{<-0.8,3,-2> color rgb <0.77,0.75,0.65>} +light_source{<2.5,1.2,-1.2> color rgb <0.38,0.30,0.40>} + +#declare r=0.006; + +union{ +#include "superellipsoid_m.pov" + texture{T_Gold_3C} +} + +union{ +#include "superellipsoid_v.pov" + texture{T_Silver_3C} +} diff --git a/contrib/voro++/examples/interface/Makefile b/contrib/voro++/examples/interface/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3522ac04339bf77e8dcd401bf11834f17ab8c20b --- /dev/null +++ b/contrib/voro++/examples/interface/Makefile @@ -0,0 +1,31 @@ +# Voro++ makefile +# +# Author : Chris H. Rycroft (LBL / UC Berkeley) +# Email : chr@alum.mit.edu +# Date : August 30th 2011 + +# Load the common configuration file +include ../../config.mk + +# List of executables +EXECUTABLES=loops polygons odd_even find_voro_cell + +# Makefile rules +all: $(EXECUTABLES) + +loops: loops.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o loops loops.cc -lvoro++ + +polygons: polygons.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o polygons polygons.cc -lvoro++ + +odd_even: odd_even.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o odd_even odd_even.cc -lvoro++ + +find_voro_cell: find_voro_cell.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o find_voro_cell find_voro_cell.cc -lvoro++ + +clean: + rm -f $(EXECUTABLES) + +.PHONY: all clean diff --git a/contrib/voro++/examples/interface/README b/contrib/voro++/examples/interface/README new file mode 100644 index 0000000000000000000000000000000000000000..85e358f5b6921e36744cf6dca3b9556ffcae60ee --- /dev/null +++ b/contrib/voro++/examples/interface/README @@ -0,0 +1,52 @@ +C++ interface output examples +============================= +Since version 0.4, Voro++ has contained many routines that allow for programs +to directly analyze features of a single Voronoi cell, and Voronoi cells in a +particle packing. These example codes demonstrate this functionality. + +1. odd_even.cc constructs a single Voronoi cell using random planes, in the +same manner as the basic single_cell.cc example. It then calls several routines +to gain information about the computed cell's faces. Using this information it +constructs a POV-Ray scene in which the faces are colored white or black +depending on whether the have an odd or even number of sides. The POV-Ray +header file odd_even.pov can be used to visualize the result. + +2. loops.cc demonstrates the loop classes, that can be used to iterate over a +certain subset of particles within a container. It demonstrates the +c_loop_order class, which can loop over a specific pre-computed list of +particles. It also demonstrates the c_loop_subset class, which can loop over +particles in a certain region of the container. These classes are used to +compute Voronoi cells in two interlocking tori. The POV-Ray header file +loops.pov can be used to visualize the result. + +3. polygons.cc demonstrates how routines can be used to find all faces in a +Voronoi tessellation that have a specific number of sides. The routine also +demonstrates the pre_container class, that can aid in correctly configuring the +underlying grid that the code uses, in cases whether the amount of input data +is not known a priori. When run, the code generates POV-Ray scenes of all +quadrilateral, pentagonal, and hexagonal faces in a Voronoi tessellation. The +can be visualized using the POV-Ray header files polygons4.pov, polygons5.pov, +and polygons6.pov. + +4. find_voro_cell.cc demonstrates the find_voronoi_cell routine. For a given +position vector, this routine will return the Voronoi cell that the vector is +within. The code creates a unit cube and randomly adds twenty particles to it. +It carries out a number of find_voronoi_cell calls for a slice through the +cube, creating a file with vectors from each sample point to the particle whose +Voronoi cell contains the point. The results can be visualized in Gnuplot with + +splot 'find_voro_cell_v.gnu' w l t 'Voronoi cells', 'find_voro_cell.vec' w vec t 'Voronoi cell vectors', 'find_voro_cell_p.gnu' w p u 2:3:4 t 'Particles' + +The example also uses the find_voronoi_cell routine to estimate the size of +each Voronoi cell. It scans a grid covering the entire container, making +find_voronoi_cell calls at each location. The number of times each Voronoi cell +is returned gives an estimate of its volume. These sampled volumes, as well as +the exact calculated voulmes are saved to 'find_voro_cell.vol'. A graph +comparing the two can be plotted in Gnuplot with + +set xlabel 'Calculated volume' +set ylabel 'Sampled volume' +plot [0:0.1] [0:0.1] 'find_voro_cell.vol' u 5:6 + +Altering the size of scanning grid alters who accurate the sampled volumes will +match the calculated results. diff --git a/contrib/voro++/examples/interface/find_voro_cell.cc b/contrib/voro++/examples/interface/find_voro_cell.cc new file mode 100644 index 0000000000000000000000000000000000000000..096a51df55773708ad9f19e54ad0b997b1dddba5 --- /dev/null +++ b/contrib/voro++/examples/interface/find_voro_cell.cc @@ -0,0 +1,89 @@ +// Example code demonstrating find_voronoi_cell function +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// The sampling distance for the grids of find_voronoi_cell calls +const double h=0.05; + +// The cube of the sampling distance, corresponding the amount of volume +// associated with a sample point +const double hcube=h*h*h; + +// Set the number of particles that are going to be randomly introduced +const int particles=20; + +// This function returns a random double between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + int i; + double x,y,z,r,rx,ry,rz; + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block + container con(0,1,0,1,0,1,5,5,5,false,false,false,8); + + // Randomly add particles into the container + for(i=0;i<particles;i++) { + x=rnd(); + y=rnd(); + z=rnd(); + con.put(i,x,y,z); + } + + // Output the particle positions in gnuplot format + con.draw_particles("find_voro_cell_p.gnu"); + + // Scan a 2D slice in the container, and for each point in the slice, + // find the Voronoi cell that the point is in. Store a vector + FILE *f1=safe_fopen("find_voro_cell.vec","w"); + for(x=0.5*h;x<1;x+=h) for(y=0.5*h;y<1;y+=h) { + if(con.find_voronoi_cell(x,y,0.5,rx,ry,rz,i)) + fprintf(f1,"%g %g %g %g %g %g %g\n",x,y,0.5,rx-x,ry-y,rz-0.5, + sqrt((rx-x)*(rx-x)+(ry-y)*(ry-y)+(rz-0.5)*(rz-0.5))); + else fprintf(stderr,"# find_voronoi_cell error for %g %g 0.5\n",x,y); + } + fclose(f1); + + // Create a blank array for storing the sampled Voronoi volumes + int samp_v[particles]; + for(i=0;i<particles;i++) samp_v[i]=0; + + // Scan over a grid covering the entire container, finding which + // Voronoi cell each point is in, and tallying the result as a method + // of sampling the volume of each Voronoi cell + for(z=0.5*h;z<1;z+=h) for(y=0.5*h;y<1;y+=h) for(x=0.5*h;x<1;x+=h) { + if(con.find_voronoi_cell(x,y,z,rx,ry,rz,i)) samp_v[i]++; + else fprintf(stderr,"# find_voronoi_cell error for %g %g %g\n",x,y,z); + } + + // Output the Voronoi cells in gnuplot format and a file with the + // comparisons between the Voronoi cell volumes and the sampled volumes + f1=safe_fopen("find_voro_cell.vol","w"); + FILE *f2=safe_fopen("find_voro_cell_v.gnu","w"); + c_loop_all cla(con); + voronoicell c; + if(cla.start()) do if (con.compute_cell(c,cla)) { + + // Get the position and ID information for the particle + // currently being considered by the loop. Ignore the radius + // information. + cla.pos(i,x,y,z,r); + + // Save and entry to the .vol file, storing both the computed + // Voronoi cell volume, and the sampled volume based on the + // number of grid points that were inside the cell + fprintf(f1,"%d %g %g %g %g %g\n",i,x,y,z,c.volume(),samp_v[i]*hcube); + + // Draw the Voronoi cell + c.draw_gnuplot(x,y,z,f2); + } while (cla.inc()); + fclose(f1); + fclose(f2); +} diff --git a/contrib/voro++/examples/interface/loops.cc b/contrib/voro++/examples/interface/loops.cc new file mode 100644 index 0000000000000000000000000000000000000000..2fa3c38cd7a32b9717742e30f8cf94f4d2dca890 --- /dev/null +++ b/contrib/voro++/examples/interface/loops.cc @@ -0,0 +1,81 @@ +// Example code demonstrating the loop classes +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Constants determining the configuration of the tori +const double dis=1.25,mjrad=2.5,mirad=0.95,trad=mjrad+mirad; + +// Set the number of particles that are going to be randomly introduced +const int particles=100000; + +// This function returns a random double between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + int i; + double x,y,z,r; + voronoicell c; + + // Create a container as a non-periodic 10 by 10 by 10 box + container con(-5,5,-5,5,-5,5,26,26,26,false,false,false,8); + particle_order po; + + // Randomly add particles into the container + for(i=0;i<particles;i++) { + x=10*rnd()-5; + y=10*rnd()-5; + z=10*rnd()-5; + + // If the particle lies within the first torus, store it in the + // ordering class when adding to the container + r=sqrt((x-dis)*(x-dis)+y*y); + if((r-mjrad)*(r-mjrad)+z*z<mirad) con.put(po,i,x,y,z); + else con.put(i,x,y,z); + } + + // Compute Voronoi cells for the first torus. Here, the points + // previously stored in the ordering class are looped over. + FILE *f1=safe_fopen("loops1_m.pov","w"); + FILE *f2=safe_fopen("loops1_v.pov","w"); + c_loop_order clo(con,po); + if(clo.start()) do if(con.compute_cell(c,clo)) { + + // Get the position of the current particle under consideration + clo.pos(x,y,z); + + // Save a POV-Ray mesh to one file and a cylinder/sphere + // representation to the other file + c.draw_pov_mesh(x,y,z,f1); + c.draw_pov(x,y,z,f2); + } while (clo.inc()); + fclose(f1); + fclose(f2); + + // Compute Voronoi cells for the second torus. Here, the subset loop is + // used to search over the blocks overlapping the torus, and then each + // particle is individually tested. + f1=safe_fopen("loops2_m.pov","w"); + f2=safe_fopen("loops2_v.pov","w"); + c_loop_subset cls(con); + cls.setup_box(-dis-trad,-dis+trad,-mirad,mirad,-trad,trad,false); + if(cls.start()) do { + + // Get the position of the current particle under consideration + cls.pos(x,y,z); + + // Test whether this point is within the torus, and if so, + // compute and save the Voronoi cell + r=sqrt((x+dis)*(x+dis)+z*z); + if((r-mjrad)*(r-mjrad)+y*y<mirad&&con.compute_cell(c,cls)) { + c.draw_pov_mesh(x,y,z,f1); + c.draw_pov(x,y,z,f2); + } + } while (cls.inc()); + fclose(f1); + fclose(f2); +} diff --git a/contrib/voro++/examples/interface/loops.pov b/contrib/voro++/examples/interface/loops.pov new file mode 100644 index 0000000000000000000000000000000000000000..953b2918622b3b7facae70acaa6812823fc60093 --- /dev/null +++ b/contrib/voro++/examples/interface/loops.pov @@ -0,0 +1,44 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <2,-40,30> + sky z + right -0.155*x*image_width/image_height + up 0.155*z + look_at <0,0,0> +} + +background{rgb 1} + +light_source{<-8,-20,30> color rgb <0.79,0.75,0.75>} +light_source{<25,-12,12> color rgb <0.36,0.40,0.40>} + +#declare r=0.02; +#declare s=0.2; + +union{ +#include "loops1_m.pov" + pigment{rgb <0.9,0.6,0.3>} finish{reflection 0.185 specular 0.3 ambient 0.42} +} + +union{ +#include "loops1_v.pov" + pigment{rgb <0.9,0.4,0.45>} finish{specular 0.5 ambient 0.42} +} + +union{ +#include "loops2_m.pov" + pigment{rgb <0.5,0.65,0.75>} finish{reflection 0.185 specular 0.3 ambient 0.42} +} + +union{ +#include "loops2_v.pov" + pigment{rgb <0.42,0.42,0.75>} finish{specular 0.5 ambient 0.42} +} diff --git a/contrib/voro++/examples/interface/odd_even.cc b/contrib/voro++/examples/interface/odd_even.cc new file mode 100644 index 0000000000000000000000000000000000000000..192c3af11b92556ee01a5d5d24e3245d385ab84c --- /dev/null +++ b/contrib/voro++/examples/interface/odd_even.cc @@ -0,0 +1,56 @@ +// Odd/even face coloring code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include <vector> +using namespace std; + +#include "voro++.hh" +using namespace voro; + +// This function returns a random floating point number between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + unsigned int i; + double x,y,z,rsq,r; + voronoicell v; + + // Initialize the Voronoi cell to be a cube of side length 2, centered + // on the origin + v.init(-1,1,-1,1,-1,1); + + // Cut the cell by 250 random planes which are all a distance 1 away + // from the origin, to make an approximation to a sphere + for(i=0;i<250;i++) { + x=2*rnd()-1; + y=2*rnd()-1; + z=2*rnd()-1; + rsq=x*x+y*y+z*z; + if(rsq>0.01&&rsq<1) { + r=1/sqrt(rsq);x*=r;y*=r;z*=r; + v.plane(x,y,z,1); + } + } + + // Calculate the orders of the faces and the normal vectors + vector<int> f_vert; + vector<double> nor; + v.face_orders(f_vert); + v.normals(nor); + + // Output POV-Ray planes with textures based on whether a face is + // composed of an odd or even number of edges + const char* parity[2]={"even","odd"}; + FILE *fp=safe_fopen("odd_even_pl.pov","w"); + for(i=0;i<f_vert.size();i++) + fprintf(fp,"plane{<%g,%g,%g>,0.5 texture{t_%s}}\n" + ,nor[3*i],nor[3*i+1],nor[3*i+2] + ,parity[f_vert[i]&1]); + fclose(fp); + + // Save the Voronoi cell as a spheres and cylinders + v.draw_pov(0,0,0,"odd_even_v.pov"); +} diff --git a/contrib/voro++/examples/interface/odd_even.pov b/contrib/voro++/examples/interface/odd_even.pov new file mode 100644 index 0000000000000000000000000000000000000000..669ede81c34c21c484fdf1eeb6c6d425f37ca8e1 --- /dev/null +++ b/contrib/voro++/examples/interface/odd_even.pov @@ -0,0 +1,38 @@ +#version 3.6; + +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <15,-30,10> + sky z + right -0.033*x*image_width/image_height + up 0.033*y + look_at <0,0,0> +} + +background{rgb 1} + +light_source{<-4,-20,35> color rgb <0.72,0.7,0.7>} +light_source{<20,-10,5> color rgb <0.4,0.42,0.42>} + +#declare r=0.01; + +#declare f1=finish{reflection 0.17 specular 0.3 ambient 0.42} +#declare t_odd=texture{pigment{rgb <0.8,0.8,0.8>} finish{f1}} +#declare t_even=texture{pigment{rgb <0.2,0.2,0.2>} finish{f1}} + +intersection{ +#include "odd_even_pl.pov" +} + +union{ +#include "odd_even_v.pov" + pigment{rgb <0.9,0.1,0.15>} + finish{reflection 0.25 specular 0.4 ambient 0.3} +} diff --git a/contrib/voro++/examples/interface/pack_six_cube b/contrib/voro++/examples/interface/pack_six_cube new file mode 100644 index 0000000000000000000000000000000000000000..066f2067f01d48db8eb779015d8f3652213280d7 --- /dev/null +++ b/contrib/voro++/examples/interface/pack_six_cube @@ -0,0 +1,216 @@ +1 -1.633531566 1.0081779456 0.4997643894 +2 -2.3175495108 2.50004343396 0.4998098766 +3 -0.0883292022000002 2.49998487024 0.49997382 +4 -0.5905249392 2.1141400272 1.2739520638 +5 -1.6354550196 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0.476099514 -2.5000387746 5.50763995 +210 1.7492949126 1.983260724 5.445238122 +211 -0.2060036316 -0.2676090414 5.524777266 +212 2.3083762086 -1.7742526776 5.702449874 +213 1.3510895334 -2.1388098024 5.829978542 +214 -2.1305990952 -0.1588704822 5.057989534 +215 -2.50001512608 1.3339185534 5.148295084 +216 -1.0131713934 2.5000168179 5.230870194 diff --git a/contrib/voro++/examples/interface/polygons.cc b/contrib/voro++/examples/interface/polygons.cc new file mode 100644 index 0000000000000000000000000000000000000000..29174280d1cf8d9ec23595e5e6c1165a95b1ccb6 --- /dev/null +++ b/contrib/voro++/examples/interface/polygons.cc @@ -0,0 +1,107 @@ +// Direct C++ interface example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include <vector> +using namespace std; + +#include "voro++.hh" +using namespace voro; + +void draw_polygon(FILE *fp,vector<int> &f_vert,vector<double> &v,int j); + +int main() { + unsigned int i,j; + int id,nx,ny,nz; + double x,y,z; + voronoicell_neighbor c; + vector<int> neigh,f_vert; + vector<double> v; + + // Create a pre-container class to import the input file and guess the + // best computational grid size to use. + pre_container pcon(-3,3,-3,3,0,6,false,false,false); + pcon.import("pack_six_cube"); + pcon.guess_optimal(nx,ny,nz); + + // Set up the container class and import the particles from the + // pre-container + container con(-3,3,-3,3,0,6,nx,ny,nz,false,false,false,8); + pcon.setup(con); + + // Open the output files + FILE *fp4=safe_fopen("polygons4_v.pov","w"), + *fp5=safe_fopen("polygons5_v.pov","w"), + *fp6=safe_fopen("polygons6_v.pov","w"); + + // Loop over all particles in the container and compute each Voronoi + // cell + c_loop_all cl(con); + if(cl.start()) do if(con.compute_cell(c,cl)) { + cl.pos(x,y,z);id=cl.pid(); + + // Gather information about the computed Voronoi cell + c.neighbors(neigh); + c.face_vertices(f_vert); + c.vertices(x,y,z,v); + + // Loop over all faces of the Voronoi cell + for(i=0,j=0;i<neigh.size();i++) { + + // Draw all quadrilaterals, pentagons, and hexagons. + // Skip if the neighbor information is smaller than + // this particle's ID, to avoid double counting. This + // also removes faces that touch the walls, since the + // neighbor information is set to negative numbers for + // these cases. + if(neigh[i]>id) { + switch(f_vert[j]) { + case 4: draw_polygon(fp4,f_vert,v,j); + break; + case 5: draw_polygon(fp5,f_vert,v,j); + break; + case 6: draw_polygon(fp6,f_vert,v,j); + } + } + + // Skip to the next entry in the face vertex list + j+=f_vert[j]+1; + } + } while (cl.inc()); + + // Close the output files + fclose(fp4); + fclose(fp5); + fclose(fp6); + + // Draw the outline of the domain + con.draw_domain_pov("polygons_d.pov"); +} + +void draw_polygon(FILE *fp,vector<int> &f_vert,vector<double> &v,int j) { + static char s[6][128]; + int k,l,n=f_vert[j]; + + // Create POV-Ray vector strings for each of the vertices + for(k=0;k<n;k++) { + l=3*f_vert[j+k+1]; + sprintf(s[k],"<%g,%g,%g>",v[l],v[l+1],v[l+2]); + } + + // Draw the interior of the polygon + fputs("union{\n",fp); + for(k=2;k<n;k++) fprintf(fp,"\ttriangle{%s,%s,%s}\n",s[0],s[k-1],s[k]); + fputs("\ttexture{t1}\n}\n",fp); + + // Draw the outline of the polygon + fputs("union{\n",fp); + for(k=0;k<n;k++) { + l=(k+1)%n; + fprintf(fp,"\tcylinder{%s,%s,r}\n\tsphere{%s,r}\n", + s[k],s[l],s[l]); + } + fputs("\ttexture{t2}\n}\n",fp); +} + diff --git a/contrib/voro++/examples/interface/polygons4.pov b/contrib/voro++/examples/interface/polygons4.pov new file mode 100644 index 0000000000000000000000000000000000000000..ae3ac1475115ab5c841d39b1b205ef17a9abf23c --- /dev/null +++ b/contrib/voro++/examples/interface/polygons4.pov @@ -0,0 +1,38 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <30,-50,25> + sky z + up 0.15*z + right -0.15*x*image_width/image_height + look_at <0,0,2.8> +} + +background{rgb 1} + +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-12,12> color rgb <0.43,0.45,0.45>} + +#declare r=0.06; +#declare rr=0.08; + +#declare f1=finish{reflection 0.15 specular 0.3 ambient 0.42} + +#declare t1=texture{pigment{rgbft <0.9,0.5,0.3,0,0.4>} finish{f1}} +#declare t2=texture{pigment{rgb <0.9,0.35,0.25>} finish{f1}} + +union{ +#include "polygons4_v.pov" +} + +union{ +#include "polygons_d.pov" + texture{T_Silver_4B} +} diff --git a/contrib/voro++/examples/interface/polygons5.pov b/contrib/voro++/examples/interface/polygons5.pov new file mode 100644 index 0000000000000000000000000000000000000000..3c0159e3f88b9e83d053c614f72a5c073ae8a67e --- /dev/null +++ b/contrib/voro++/examples/interface/polygons5.pov @@ -0,0 +1,38 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <30,-50,25> + sky z + up 0.15*z + right -0.15*x*image_width/image_height + look_at <0,0,2.8> +} + +background{rgb 1} + +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-12,12> color rgb <0.43,0.45,0.45>} + +#declare r=0.06; +#declare rr=0.08; + +#declare f1=finish{reflection 0.15 specular 0.3 ambient 0.42} + +#declare t1=texture{pigment{rgbft <0.3,0.9,0.7,0,0.4>} finish{f1}} +#declare t2=texture{pigment{rgb <0.1,0.5,0.3>} finish{f1}} + +union{ +#include "polygons5_v.pov" +} + +union{ +#include "polygons_d.pov" + texture{T_Silver_4B} +} diff --git a/contrib/voro++/examples/interface/polygons6.pov b/contrib/voro++/examples/interface/polygons6.pov new file mode 100644 index 0000000000000000000000000000000000000000..b70bc0b96e13fcccdb87400628cdb17c26f76749 --- /dev/null +++ b/contrib/voro++/examples/interface/polygons6.pov @@ -0,0 +1,38 @@ +#version 3.6; +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <30,-50,25> + sky z + up 0.15*z + right -0.15*x*image_width/image_height + look_at <0,0,2.8> +} + +background{rgb 1} + +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<25,-12,12> color rgb <0.43,0.45,0.45>} + +#declare r=0.06; +#declare rr=0.08; + +#declare f1=finish{reflection 0.15 specular 0.3 ambient 0.42} + +#declare t1=texture{pigment{rgbft <0.3,0.7,0.9,0,0.4>} finish{f1}} +#declare t2=texture{pigment{rgb <0.3,0.4,0.9>} finish{f1}} + +union{ +#include "polygons6_v.pov" +} + +union{ +#include "polygons_d.pov" + texture{T_Silver_4B} +} diff --git a/contrib/voro++/examples/timing/README b/contrib/voro++/examples/timing/README new file mode 100644 index 0000000000000000000000000000000000000000..9afd47aaf7ac5e72336eadbda15244aed5a5b9a2 --- /dev/null +++ b/contrib/voro++/examples/timing/README @@ -0,0 +1,12 @@ +Timing examples +=============== +These codes and scripts can be used to test the code's performance. The program +timing_test.cc creates a container with 100000 particles, and then times the +computation of all the cells in the container, using the dummy function +compute_all_cells(). + +The code will compile and run in the usual way, but it can also be tuned using +the preprocessor macro NNN to configure the grid size. The perl script +timing_test.pl will compile and run the program multiple times for NNN in the +range 10 to 40. For each value of NNN, it carries out three runs, and prints a +mean and standard deviation of times. diff --git a/contrib/voro++/examples/timing/timing_test.cc b/contrib/voro++/examples/timing/timing_test.cc new file mode 100644 index 0000000000000000000000000000000000000000..d889a240fd51c33b4c9c14482d66dcff2d124b13 --- /dev/null +++ b/contrib/voro++/examples/timing/timing_test.cc @@ -0,0 +1,60 @@ +// Timing test example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include <ctime> +using namespace std; + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-1,x_max=1; +const double y_min=-1,y_max=1; +const double z_min=-1,z_max=1; + +// Set up the number of blocks that the container is divided into. If the +// preprocessor variable NNN hasn't been passed to the code, then initialize it +// to a good value. Otherwise, use the value that has been passed. +#ifndef NNN +#define NNN 26 +#endif +const int n_x=NNN,n_y=NNN,n_z=NNN; + +// Set the number of particles that are going to be randomly introduced +const int particles=100000; + +// This function returns a random double between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + clock_t start,end; + int i;double x,y,z; + + // Create a container with the geometry given above, and make it + // periodic in each of the three coordinates. Allocate space for eight + // particles within each computational block. + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + true,true,true,8); + + //Randomly add particles into the container + for(i=0;i<particles;i++) { + x=x_min+rnd()*(x_max-x_min); + y=y_min+rnd()*(y_max-y_min); + z=z_min+rnd()*(z_max-z_min); + con.put(i,x,y,z); + } + + // Store the initial clock time + start=clock(); + + // Carry out a dummy computation of all cells in the entire container + con.compute_all_cells(); + + // Calculate the elapsed time and print it + end=clock(); + double runtime=double(end-start)/CLOCKS_PER_SEC; + printf("%g\n",runtime); +} diff --git a/contrib/voro++/examples/timing/timing_test.pl b/contrib/voro++/examples/timing/timing_test.pl new file mode 100644 index 0000000000000000000000000000000000000000..f1ff487f8e8bd3fbf22824a25c126692fa715620 --- /dev/null +++ b/contrib/voro++/examples/timing/timing_test.pl @@ -0,0 +1,42 @@ +#!/usr/bin/perl + +# The range of grid sizes to consider +@range=(10..40); + +# The number of trials to consider. If this is set to one, the time for a +# single trial will be outputted. For higher values, the mean of all the trials +# will be outputted, along with the standard deviation. +$tries=3; + +# The flags to pass for code optimization +$opt="-O3"; + +foreach $r (@range) { + + # Compile the code with the current grid size + system "g++ $opt -I../../src -DNNN=$r -o timing_test " + ."-L../../src timing_test.cc -lvoro++"; + + # Carry out the trials for this grid size + $st=$stt=0; + foreach $t (1..$tries) { + + # Run the code, and output the timing information to the + # "time_temp" file. + system "./timing_test >time_temp"; + + # Read the "time_temp" file to find the duration of the run + open F,"time_temp" or die "Can't open timing file: $!"; + ($t)=split ' ',<F>; + $st+=$t;$stt+=$t*$t; + close F; + } + + # Compute the mean and variance and print to standard output + $st/=$tries; + $stt=$stt/$tries-$st*$st;$stt=$stt>0?sqrt($stt):0; + print "$r $st $stt\n"; +} + +# Delete the temporary timing file +unlink "time_temp"; diff --git a/contrib/voro++/examples/walls/Makefile b/contrib/voro++/examples/walls/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..569605fd7ada03f57bbc01c2c97d1eb8ef3b857b --- /dev/null +++ b/contrib/voro++/examples/walls/Makefile @@ -0,0 +1,31 @@ +# Voro++ makefile +# +# Author : Chris H. Rycroft (LBL / UC Berkeley) +# Email : chr@alum.mit.edu +# Date : August 30th 2011 + +# Load the common configuration file +include ../../config.mk + +# List of executables +EXECUTABLES=cylinder tetrahedron frustum torus + +# Makefile rules +all: $(EXECUTABLES) + +cylinder: cylinder.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o cylinder cylinder.cc -lvoro++ + +tetrahedron: tetrahedron.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o tetrahedron tetrahedron.cc -lvoro++ + +frustum: frustum.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o frustum frustum.cc -lvoro++ + +torus: torus.cc + $(CXX) $(CFLAGS) $(E_INC) $(E_LIB) -o torus torus.cc -lvoro++ + +clean: + rm -f $(EXECUTABLES) + +.PHONY: all clean diff --git a/contrib/voro++/examples/walls/README b/contrib/voro++/examples/walls/README new file mode 100644 index 0000000000000000000000000000000000000000..8903906dba6dc45eee127af8b7f78c12111b8604 --- /dev/null +++ b/contrib/voro++/examples/walls/README @@ -0,0 +1,47 @@ +Wall support +============ +The structure of Voro++ makes it easy to handle complicated boundary conditions +by adding in additional plane cuts due to walls. The code has built-in support +for plane, cylindrical, and spherical walls, and extra ones can be easily coded +as derived C++ classes. + +1. cylinder.cc - this example creates a cylinder wall object, and imports a +test packing from "pack_cylinder". It outputs POV-Ray files for particles at +cylinder_p.pov, and Voronoi cells at cylinder_v.pov. These can be rendered +using the scene file cylinder.pov with the command: + +povray +W600 +H800 +A0.3 +Ocylinder.png cylinder.pov + +2. frustum.cc - this example creates a frustum by making use of a cone wall +object. It fills the frustum with 500 random points, and outputs the +Voronoi cells in gnuplot format. Due to the conical wall being approximated +with plane cuts, some inaccuracies can be seen. + +3. tetrahedron.cc - this example creates a tetrahedron with four planes, and +randomly inserts particles into it, using the point_inside() function to +determine whether the points are within the walls. It outputs the particles to +tetrahedron_p.gnu, and the Voronoi cells to tetrahedron_v.gnu. These can be +visualized in gnuplot using: + +splot 'tetrahedron_p.gnu' with points, 'tetrahedron_v.gnu' with lines + +Currently, the curved walls are made by a single approximating plane cut. This +provides good results when particles are pressed against the walls, but is +inaccurate it the particles are sparse. It would be possible to improve this by +approximating the curved surface with a sequence of planes rather than just +one. + +The code currently only supports walls which lead to convex computational +domains, since a non-convex domain would lead to non-convex cells. To correctly +handle these cases, the easiest way would be to divide the domain into several +convex sub-domains, carry out a calculation in each, and then glue the cells +that cross the divisions. Native support for non-convex domains may be added in +a later version. + +4. torus.cc - this example shows how to create a custom wall object, derived +from the pure virtual "wall" class. A routine is written that can cut a Voronoi +cell in response to a torus centered on the origin that is aligned with the xy +plane. The program writes POV-Ray files of the particles and Voronoi cells, and +these can be rendered using the following command: + +povray +W800 +H600 +A0.3 +Otorus.png torus.pov diff --git a/contrib/voro++/examples/walls/cylinder.cc b/contrib/voro++/examples/walls/cylinder.cc new file mode 100644 index 0000000000000000000000000000000000000000..0e82d78345fe92aae8799aa67bdcf118cedca4a3 --- /dev/null +++ b/contrib/voro++/examples/walls/cylinder.cc @@ -0,0 +1,37 @@ +// Cylindrical wall example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-6.5,x_max=6.5; +const double y_min=-6.5,y_max=6.5; +const double z_min=0,z_max=18.5; + +// Set the computational grid size +const int n_x=7,n_y=7,n_z=14; + +int main() { + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block. + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + + // Add a cylindrical wall to the container + wall_cylinder cyl(0,0,0,0,0,1,6); + con.add_wall(cyl); + + // Import the particles from a file + con.import("pack_cylinder"); + + // Output the particle positions in POV-Ray format + con.draw_particles_pov("cylinder_p.pov"); + + // Output the Voronoi cells in POV-Ray format + con.draw_cells_pov("cylinder_v.pov"); +} diff --git a/contrib/voro++/examples/walls/cylinder.pov b/contrib/voro++/examples/walls/cylinder.pov new file mode 100644 index 0000000000000000000000000000000000000000..d880e611cc9ad6a988282ca7410b65ec94315b25 --- /dev/null +++ b/contrib/voro++/examples/walls/cylinder.pov @@ -0,0 +1,35 @@ +#version 3.6; + +// Right-handed coordinate system in which the z axis points upwards +camera { + location <20,-50,30> + sky z + right -0.4*x*image_width/image_height + up 0.4*z + look_at <0,0,9.25> +} + +// White background +background{rgb 1} + +// Two lights with slightly different colors +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<20,-15,5> color rgb <0.38,0.40,0.40>} + +// Radius of the Voronoi cell network, and the particle radius +#declare r=0.08; +#declare s=0.5; + +// Particles +union{ +#include "cylinder_p.pov" +scale <1,-1,1> + pigment{rgb <1,0.95,0.5>} finish{reflection 0.1 specular 0.3 ambient 0.42} +} + +// Voronoi cells +union{ +#include "cylinder_v.pov" +scale <1,-1,1> +pigment{rgb <0.5,0.8,1>} finish{specular 0.5 ambient 0.42} +} diff --git a/contrib/voro++/examples/walls/frustum.cc b/contrib/voro++/examples/walls/frustum.cc new file mode 100644 index 0000000000000000000000000000000000000000..925ded31fd42c730aacd917cbe2684ffed46b7b3 --- /dev/null +++ b/contrib/voro++/examples/walls/frustum.cc @@ -0,0 +1,49 @@ +// Frustum example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +const double pi=3.1415926535897932384626433832795; + +int main() { + int i=0; + double x,y,z,evol,vvol; + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block. + container con(-1.2,1.2,-1.2,1.2,0,1,14,14,7, + false,false,false,8); + + // Add a cylindrical wall to the container + wall_cone cone(0,0,2,0,0,-1,atan(0.5)); + con.add_wall(cone); + + // Place particles in a regular grid within the frustum, for points + // which are within the wall boundaries + for(z=0.1;z<1;z+=0.2) for(y=-0.85;y<1;y+=0.2) for(x=-0.95;x<1;x+=0.2) { + if (con.point_inside(x,y,z)) { + con.put(i,x,y,z);i++; + } + } + + // Output the particle positions and Voronoi cells in Gnuplot format + con.draw_particles("frustum_p.gnu"); + con.draw_cells_gnuplot("frustum_v.gnu"); + + // Output the particle positions and Voronoi cells in POV-Ray format + con.draw_particles_pov("frustum_p.pov"); + con.draw_cells_pov("frustum_v.pov"); + + // Compute the volume of the Voronoi cells and compare it to the + // exact frustum volume + evol=pi*1*(0.5*0.5+0.5*1+1*1)/3; + vvol=con.sum_cell_volumes(); + printf("Exact frustum volume : %g\n" + "Voronoi cell volume : %g\n" + "Difference : %g\n",evol,vvol,vvol-evol); +} diff --git a/contrib/voro++/examples/walls/frustum.pov b/contrib/voro++/examples/walls/frustum.pov new file mode 100644 index 0000000000000000000000000000000000000000..b4b7a2b6d8fed75d4368389a65f698789dc3279f --- /dev/null +++ b/contrib/voro++/examples/walls/frustum.pov @@ -0,0 +1,35 @@ +#version 3.6; + +// Right-handed coordinate system in which the z-axis points upwards +camera { + location <20,-50,30> + sky z + right -0.3*x*image_width/image_height + up 0.3*z + look_at <0,0,3> +} + +// White background +background{rgb 1} + +// Two lights with slightly different colors +light_source{<-8,-20,30> color rgb <0.77,0.75,0.75>} +light_source{<20,-15,5> color rgb <0.38,0.40,0.40>} + +// Radius of the Voronoi cell network, and the particle radius +#declare r=0.025; +#declare s=0.1; + +// Particles +union{ +#include "frustum_p.pov" + scale 10 + pigment{rgb <0.4,0.85,0.95>} finish{reflection 0.1 specular 0.3 ambient 0.42 metallic} +} + +// Voronoi cells +union{ +#include "frustum_v.pov" + scale 10 + pigment{rgb <0.5,0.5,0.51>} finish{specular 0.3 ambient 0.42 reflection 0.4 metallic} +} diff --git a/contrib/voro++/examples/walls/pack_cylinder b/contrib/voro++/examples/walls/pack_cylinder new file mode 100644 index 0000000000000000000000000000000000000000..03ca8aefe2c810455002918d47e977109f3a442e --- /dev/null +++ b/contrib/voro++/examples/walls/pack_cylinder @@ -0,0 +1,2300 @@ +27 -4.82756807832 2.6359046352 1.36596377715 +8 -2.4000578652 1.3234302624 0.49927231629 +7 1.5086870196 -3.2432993736 0.499689806 +6 -1.5135912696 -4.4558817888 0.4995967223 +5 5.044296732 -2.1923010072 0.49923775718 +1 -0.5210734944 -4.5739418232 0.49954443708 +3 -4.2865799892 -3.4461795972 0.49977831224 +2 -0.533211255599999 5.47425601788 0.49973963199 +30 -4.5685881228 3.0624931488 0.49960011401 +11 3.5600928072 -4.1927254572 0.49977450203 +14 1.431874878 4.30573422 0.49942347601 +15 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10.9569 -1.40844 diff --git a/contrib/voro++/examples/walls/tetrahedron.cc b/contrib/voro++/examples/walls/tetrahedron.cc new file mode 100644 index 0000000000000000000000000000000000000000..eadfb8afecdd872525891ffefb67313f2ef7b6a1 --- /dev/null +++ b/contrib/voro++/examples/walls/tetrahedron.cc @@ -0,0 +1,59 @@ +// Tetrahedron example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Set up constants for the container geometry +const double x_min=-2,x_max=2; +const double y_min=-2,y_max=2; +const double z_min=-2,z_max=2; + +// Set up the number of blocks that the container is divided +// into +const int n_x=7,n_y=7,n_z=7; + +// Set the number of particles that are going to be randomly +// introduced +const int particles=64; + +// This function returns a random double between 0 and 1 +double rnd() {return double(rand())/RAND_MAX;} + +int main() { + int i=0; + double x,y,z; + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for 8 + // particles within each computational block. + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + + // Add four plane walls to the container to make a tetrahedron + wall_plane p1(1,1,1,1);con.add_wall(p1); + wall_plane p2(-1,-1,1,1);con.add_wall(p2); + wall_plane p3(1,-1,-1,1);con.add_wall(p3); + wall_plane p4(-1,1,-1,1);con.add_wall(p4); + + // Randomly insert particles into the container, checking that they lie + // inside the tetrahedron + while(i<particles) { + x=x_min+rnd()*(x_max-x_min); + y=y_min+rnd()*(y_max-y_min); + z=z_min+rnd()*(z_max-z_min); + if (con.point_inside(x,y,z)) { + con.put(i,x,y,z);i++; + } + } + + // Output the particle positions and the Voronoi cells in Gnuplot and + // POV-Ray formats + con.draw_particles("tetrahedron_p.gnu"); + con.draw_cells_gnuplot("tetrahedron_v.gnu"); + con.draw_particles_pov("tetrahedron_p.pov"); + con.draw_cells_pov("tetrahedron_v.pov"); +} diff --git a/contrib/voro++/examples/walls/tetrahedron.pov b/contrib/voro++/examples/walls/tetrahedron.pov new file mode 100644 index 0000000000000000000000000000000000000000..b327925fe0c4886fae77a622c189ca6665f59c11 --- /dev/null +++ b/contrib/voro++/examples/walls/tetrahedron.pov @@ -0,0 +1,38 @@ +#version 3.6; + +#include "colors.inc" +#include "metals.inc" +#include "textures.inc" + +global_settings { + max_trace_level 64 +} + +camera { + location <20,30,-50> + right 0.26*x*image_width/image_height + up 0.26*y + look_at <0,-2,0> +} + +background{rgb 1} + +light_source{<-8,30,-20> color rgb <0.77,0.75,0.75>} +light_source{<20,5,-15> color rgb <0.38,0.40,0.40>} + +#declare r=0.025; +#declare s=0.07; + +union{ +#include "tetrahedron_p.pov" + scale 5 + rotate <0,-65,0> + texture{T_Silver_3C} +} + +union{ +#include "tetrahedron_v.pov" + scale 5 + rotate <0,-65,0> + pigment{rgb <0.3,0.3,0.9>} finish{phong 0.9 ambient 0.42 reflection 0.1} +} diff --git a/contrib/voro++/examples/walls/torus.cc b/contrib/voro++/examples/walls/torus.cc new file mode 100644 index 0000000000000000000000000000000000000000..7948a84a40fd4ad5702e391400c1fd16f61023dd --- /dev/null +++ b/contrib/voro++/examples/walls/torus.cc @@ -0,0 +1,111 @@ +// Custom wall class example code +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +#include "voro++.hh" +using namespace voro; + +// Major and minor torus radii +const double arad=9,brad=3.5; + +// The outer radius of the torus, that determines how big the container should +// be +const double crad=arad+brad; + +// Set up constants for the container geometry +const double x_min=-crad-0.5,x_max=crad+0.5; +const double y_min=-crad-0.5,y_max=crad+0.5; +const double z_min=-brad-0.5,z_max=brad+0.5; + +// Set the computational grid size +const int n_x=10,n_y=10,n_z=3; + +// This class creates a custom toroidal wall object that is centered on the +// origin and is aligned with the xy plane. It is derived from the pure virtual +// "wall" class. The "wall" class contains virtual functions for cutting the +// Voronoi cell in response to a wall, and for telling whether a given point is +// inside the wall or not. In this derived class, specific implementations of +// these functions are given. +class wall_torus : public wall { + public: + + // The wall constructor initializes constants for the major and + // minor axes of the torus. It also initializes the wall ID + // number that is used when the plane cuts are made. This is + // only tracked with the voronoicell_neighbor class and is + // ignored otherwise. It can be omitted, and then an arbitrary + // value of -99 is used. + wall_torus(double imjr,double imnr,int iw_id=-99) + : w_id(iw_id), mjr(imjr), mnr(imnr) {}; + + // This returns true if a given vector is inside the torus, and + // false if it is outside. For the current example, this + // routine is not needed, but in general it would be, for use + // with the point_inside() routine in the container class. + bool point_inside(double x,double y,double z) { + double temp=sqrt(x*x+y*y)-mjr; + return temp*temp+z*z<mnr*mnr; + } + + // This template takes a reference to a voronoicell or + // voronoicell_neighbor object for a particle at a vector + // (x,y,z), and makes a plane cut to to the object to account + // for the toroidal wall + template<class vc_class> + inline bool cut_cell_base(vc_class &c,double x,double y,double z) { + double orad=sqrt(x*x+y*y); + double odis=orad-mjr; + double ot=odis*odis+z*z; + + // Unless the particle is within 1% of the major + // radius, then a plane cut is made + if(ot>0.01*mnr) { + ot=2*mnr/sqrt(ot)-2; + z*=ot; + odis*=ot/orad; + x*=odis; + y*=odis; + return c.nplane(x,y,z,w_id); + } + return true; + } + + // These virtual functions are called during the cell + // computation in the container class. They call instances of + // the template given above. + bool cut_cell(voronoicell &c,double x, + double y,double z) {return cut_cell_base(c,x,y,z);} + bool cut_cell(voronoicell_neighbor &c,double x, + double y,double z) {return cut_cell_base(c,x,y,z);} + private: + // The ID number associated with the wall + const int w_id; + // The major radius of the torus + const double mjr; + // The minor radius of the torus + const double mnr; +}; + +int main() { + + // Create a container with the geometry given above, and make it + // non-periodic in each of the three coordinates. Allocate space for + // eight particles within each computational block. + container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z, + false,false,false,8); + + // Add the custom toroidal wall to the container + wall_torus tor(arad,brad); + con.add_wall(tor); + + // Import the particles from a file + con.import("pack_torus"); + + // Output the particle positions in POV-Ray format + con.draw_particles_pov("torus_p.pov"); + + // Output the Voronoi cells in POV-Ray format + con.draw_cells_pov("torus_v.pov"); +} diff --git a/contrib/voro++/examples/walls/torus.pov b/contrib/voro++/examples/walls/torus.pov new file mode 100644 index 0000000000000000000000000000000000000000..95cb5137f1123981e7bb73c4ade6f623ea255058 --- /dev/null +++ b/contrib/voro++/examples/walls/torus.pov @@ -0,0 +1,46 @@ +#version 3.6; + +// Increase the trace level for more accurate reflections +global_settings { + max_trace_level 64 +} + +// Right-handed coordinate system in which the z-axis points upwards +camera { + location <0,-40,34> + sky z + right -0.4*x*image_width/image_height + up 0.4*z + look_at <0,0,-1.31> +} + +// White background +background{rgb 1} + +// Two lights with slightly different colors +light_source{<-16,-20,43> color rgb <0.72,0.69,0.69>} +light_source{<30,-15,12> color rgb <0.34,0.37,0.37>} + +// Radius of the Voronoi cell network, and the particle radius +#declare r=0.06; +#declare s=0.5; + +// Particles +union{ + #include "torus_p.pov" + pigment{rgb 0.97} + finish{reflection 0.1 ambient 0.30 specular 0.3} +} + +// Voronoi cells, using a radial pigment map +union{ + #include "torus_v.pov" + pigment{radial pigment_map { + [0 rgb <0.5,0.7,1>] + [0.25 rgb <0.38,0.82,0.92>] + [0.5 rgb <0.5,0.7,1>] + [0.75 rgb <0.65,0.4,1>] + [1 rgb <0.5,0.7,1>]} + rotate <270,0,0>} + finish{specular 0.3 ambient 0.3 reflection 0.1} +} diff --git a/contrib/voro++/include/c_loops.hh b/contrib/voro++/include/c_loops.hh new file mode 100644 index 0000000000000000000000000000000000000000..67bc5a44b711200fbbdd97274258a5545dc7ff67 --- /dev/null +++ b/contrib/voro++/include/c_loops.hh @@ -0,0 +1,456 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file c_loops.hh + * \brief Header file for the loop classes. */ + +#ifndef VOROPP_C_LOOPS_HH +#define VOROPP_C_LOOPS_HH + +#include "config.hh" + +namespace voro { + +/** A type associated with a c_loop_subset class, determining what type of + * geometrical region to loop over. */ +enum c_loop_subset_mode { + sphere, + box, + no_check +}; + +/** \brief A class for storing ordering information when particles are added to + * a container. + * + * When particles are added to a container class, they are sorted into an + * internal computational grid of blocks. The particle_order class provides a + * mechanism for remembering which block particles were sorted into. The import + * and put routines in the container class have variants that also take a + * particle_order class. Each time they are called, they will store the block + * that the particle was sorted into, plus the position of the particle within + * the block. The particle_order class can used by the c_loop_order class to + * specifically loop over the particles that have their information stored + * within it. */ +class particle_order { + public: + /** A pointer to the array holding the ordering. */ + int *o; + /** A pointer to the next position in the ordering array in + * which to store an entry. */ + int *op; + /** The current memory allocation for the class, set to the + * number of entries which can be stored. */ + int size; + /** The particle_order constructor allocates memory to store the + * ordering information. + * \param[in] init_size the initial amount of memory to + * allocate. */ + particle_order(int init_size=init_ordering_size) + : o(new int[init_size<<1]),op(o),size(init_size) {} + /** The particle_order destructor frees the dynamically allocated + * memory used to store the ordering information. */ + ~particle_order() { + delete [] o; + } + /** Adds a record to the order, corresponding to the memory + * address of where a particle was placed into the container. + * \param[in] ijk the block into which the particle was placed. + * \param[in] q the position within the block where the + * particle was placed. */ + inline void add(int ijk,int q) { + if(op==o+size) add_ordering_memory(); + *(op++)=ijk;*(op++)=q; + } + private: + void add_ordering_memory(); +}; + +/** \brief Base class for looping over particles in a container. + * + * This class forms the base of all classes that can loop over a subset of + * particles in a contaner in some order. When initialized, it stores constants + * about the corresponding container geometry. It also contains a number of + * routines for interrogating which particle currently being considered by the + * loop, which are common between all of the derived classes. */ +class c_loop_base { + public: + /** The number of blocks in the x direction. */ + const int nx; + /** The number of blocks in the y direction. */ + const int ny; + /** The number of blocks in the z direction. */ + const int nz; + /** A constant, set to the value of nx multiplied by ny, which + * is used in the routines that step through blocks in + * sequence. */ + const int nxy; + /** A constant, set to the value of nx*ny*nz, which is used in + * the routines that step through blocks in sequence. */ + const int nxyz; + /** The number of floating point numbers per particle in the + * associated container data structure. */ + const int ps; + /** A pointer to the particle position information in the + * associated container data structure. */ + double **p; + /** A pointer to the particle ID information in the associated + * container data structure. */ + int **id; + /** A pointer to the particle counts in the associated + * container data structure. */ + int *co; + /** The current x-index of the block under consideration by the + * loop. */ + int i; + /** The current y-index of the block under consideration by the + * loop. */ + int j; + /** The current z-index of the block under consideration by the + * loop. */ + int k; + /** The current index of the block under consideration by the + * loop. */ + int ijk; + /** The index of the particle under consideration within the current + * block. */ + int q; + /** The constructor copies several necessary constants from the + * base container class. + * \param[in] con the container class to use. */ + template<class c_class> + c_loop_base(c_class &con) : nx(con.nx), ny(con.ny), nz(con.nz), + nxy(con.nxy), nxyz(con.nxyz), ps(con.ps), + p(con.p), id(con.id), co(con.co) {} + /** Returns the position vector of the particle currently being + * considered by the loop. + * \param[out] (x,y,z) the position vector of the particle. */ + inline void pos(double &x,double &y,double &z) { + double *pp=p[ijk]+ps*q; + x=*(pp++);y=*(pp++);z=*pp; + } + /** Returns the ID, position vector, and radius of the particle + * currently being considered by the loop. + * \param[out] pid the particle ID. + * \param[out] (x,y,z) the position vector of the particle. + * \param[out] r the radius of the particle. If no radius + * information is available the default radius + * value is returned. */ + inline void pos(int &pid,double &x,double &y,double &z,double &r) { + pid=id[ijk][q]; + double *pp=p[ijk]+ps*q; + x=*(pp++);y=*(pp++);z=*pp; + r=ps==3?default_radius:*(++pp); + } + /** Returns the x position of the particle currently being + * considered by the loop. */ + inline double x() {return p[ijk][ps*q];} + /** Returns the y position of the particle currently being + * considered by the loop. */ + inline double y() {return p[ijk][ps*q+1];} + /** Returns the z position of the particle currently being + * considered by the loop. */ + inline double z() {return p[ijk][ps*q+2];} + /** Returns the ID of the particle currently being considered + * by the loop. */ + inline int pid() {return id[ijk][q];} +}; + +/** \brief Class for looping over all of the particles in a container. + * + * This is one of the simplest loop classes, that scans the computational + * blocks in order, and scans all the particles within each block in order. */ +class c_loop_all : public c_loop_base { + public: + /** The constructor copies several necessary constants from the + * base container class. + * \param[in] con the container class to use. */ + template<class c_class> + c_loop_all(c_class &con) : c_loop_base(con) {} + /** Sets the class to consider the first particle. + * \return True if there is any particle to consider, false + * otherwise. */ + inline bool start() { + i=j=k=ijk=q=0; + while(co[ijk]==0) if(!next_block()) return false; + return true; + } + /** Finds the next particle to test. + * \return True if there is another particle, false if no more + * particles are available. */ + inline bool inc() { + q++; + if(q>=co[ijk]) { + q=0; + do { + if(!next_block()) return false; + } while(co[ijk]==0); + } + return true; + } + private: + /** Updates the internal variables to find the next + * computational block with any particles. + * \return True if another block is found, false if there are + * no more blocks. */ + inline bool next_block() { + ijk++; + i++; + if(i==nx) { + i=0;j++; + if(j==ny) { + j=0;k++; + if(ijk==nxyz) return false; + } + } + return true; + } +}; + +/** \brief Class for looping over a subset of particles in a container. + * + * This class can loop over a subset of particles in a certain geometrical + * region within the container. The class can be set up to loop over a + * rectangular box or sphere. It can also rectangular group of internal + * computational blocks. */ +class c_loop_subset : public c_loop_base { + public: + /** The current mode of operation, determining whether tests + * should be applied to particles to ensure they are within a + * certain geometrical object. */ + c_loop_subset_mode mode; + /** The constructor copies several necessary constants from the + * base container class. + * \param[in] con the container class to use. */ + template<class c_class> + c_loop_subset(c_class &con) : c_loop_base(con), ax(con.ax), ay(con.ay), az(con.az), + sx(con.bx-ax), sy(con.by-ay), sz(con.bz-az), xsp(con.xsp), ysp(con.ysp), zsp(con.zsp), + xperiodic(con.xperiodic), yperiodic(con.yperiodic), zperiodic(con.zperiodic) {} + void setup_sphere(double vx,double vy,double vz,double r,bool bounds_test=true); + void setup_box(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax,bool bounds_test=true); + void setup_intbox(int ai_,int bi_,int aj_,int bj_,int ak_,int bk_); + bool start(); + /** Finds the next particle to test. + * \return True if there is another particle, false if no more + * particles are available. */ + inline bool inc() { + do { + q++; + while(q>=co[ijk]) {q=0;if(!next_block()) return false;} + } while(mode!=no_check&&out_of_bounds()); + return true; + } + private: + const double ax,ay,az,sx,sy,sz,xsp,ysp,zsp; + const bool xperiodic,yperiodic,zperiodic; + double px,py,pz,apx,apy,apz; + double v0,v1,v2,v3,v4,v5; + int ai,bi,aj,bj,ak,bk; + int ci,cj,ck,di,dj,dk,inc1,inc2; + inline int step_mod(int a,int b) {return a>=0?a%b:b-1-(b-1-a)%b;} + inline int step_div(int a,int b) {return a>=0?a/b:-1+(a+1)/b;} + inline int step_int(double a) {return a<0?int(a)-1:int(a);} + void setup_common(); + bool next_block(); + bool out_of_bounds(); +}; + +/** \brief Class for looping over all of the particles specified in a + * pre-assembled particle_order class. + * + * The particle_order class can be used to create a specific order of particles + * within the container. This class can then loop over these particles in this + * order. The class is particularly useful in cases where the ordering of the + * output must match the ordering of particles as they were inserted into the + * container. */ +class c_loop_order : public c_loop_base { + public: + /** A reference to the ordering class to use. */ + particle_order &vo; + /** A pointer to the current position in the ordering class. */ + int *cp; + /** A pointer to the end position in the ordering class. */ + int *op; + /** The constructor copies several necessary constants from the + * base class, and sets up a reference to the ordering class to + * use. + * \param[in] con the container class to use. + * \param[in] vo_ the ordering class to use. */ + template<class c_class> + c_loop_order(c_class &con,particle_order &vo_) + : c_loop_base(con), vo(vo_), nx(con.nx), nxy(con.nxy) {} + /** Sets the class to consider the first particle. + * \return True if there is any particle to consider, false + * otherwise. */ + inline bool start() { + cp=vo.o;op=vo.op; + if(cp!=op) { + ijk=*(cp++);decode(); + q=*(cp++); + return true; + } else return false; + } + /** Finds the next particle to test. + * \return True if there is another particle, false if no more + * particles are available. */ + inline bool inc() { + if(cp==op) return false; + ijk=*(cp++);decode(); + q=*(cp++); + return true; + } + private: + /** The number of computational blocks in the x direction. */ + const int nx; + /** The number of computational blocks in a z-slice. */ + const int nxy; + /** Takes the current block index and computes indices in the + * x, y, and z directions. */ + inline void decode() { + k=ijk/nxy; + int ijkt=ijk-nxy*k; + j=ijkt/nx; + i=ijkt-j*nx; + } +}; + +/** \brief A class for looping over all particles in a container_periodic or + * container_periodic_poly class. + * + * Since the container_periodic and container_periodic_poly classes have a + * fundamentally different memory organization, the regular loop classes cannot + * be used with them. */ +class c_loop_all_periodic : public c_loop_base { + public: + /** The constructor copies several necessary constants from the + * base periodic container class. + * \param[in] con the periodic container class to use. */ + template<class c_class> + c_loop_all_periodic(c_class &con) : c_loop_base(con), ey(con.ey), ez(con.ez), wy(con.wy), wz(con.wz), + ijk0(nx*(ey+con.oy*ez)), inc2(2*nx*con.ey+1) {} + /** Sets the class to consider the first particle. + * \return True if there is any particle to consider, false + * otherwise. */ + inline bool start() { + i=0; + j=ey; + k=ez; + ijk=ijk0; + q=0; + while(co[ijk]==0) if(!next_block()) return false; + return true; + } + /** Finds the next particle to test. + * \return True if there is another particle, false if no more + * particles are available. */ + inline bool inc() { + q++; + if(q>=co[ijk]) { + q=0; + do { + if(!next_block()) return false; + } while(co[ijk]==0); + } + return true; + } + private: + /** The lower y index (inclusive) of the primary domain within + * the block structure. */ + int ey; + /** The lower y index (inclusive) of the primary domain within + * the block structure. */ + int ez; + /** The upper y index (exclusive) of the primary domain within + * the block structure. */ + int wy; + /** The upper z index (exclusive) of the primary domain within + * the block structure. */ + int wz; + /** The index of the (0,0,0) block within the block structure. + */ + int ijk0; + /** A value to increase ijk by when the z index is increased. + */ + int inc2; + /** Updates the internal variables to find the next + * computational block with any particles. + * \return True if another block is found, false if there are + * no more blocks. */ + inline bool next_block() { + i++; + if(i==nx) { + i=0;j++; + if(j==wy) { + j=ey;k++; + if(k==wz) return false; + ijk+=inc2; + } else ijk++; + } else ijk++; + return true; + } +}; + +/** \brief Class for looping over all of the particles specified in a + * pre-assembled particle_order class, for use with container_periodic classes. + * + * The particle_order class can be used to create a specific order of particles + * within the container. This class can then loop over these particles in this + * order. The class is particularly useful in cases where the ordering of the + * output must match the ordering of particles as they were inserted into the + * container. */ +class c_loop_order_periodic : public c_loop_base { + public: + /** A reference to the ordering class to use. */ + particle_order &vo; + /** A pointer to the current position in the ordering class. */ + int *cp; + /** A pointer to the end position in the ordering class. */ + int *op; + /** The constructor copies several necessary constants from the + * base class, and sets up a reference to the ordering class to + * use. + * \param[in] con the container class to use. + * \param[in] vo_ the ordering class to use. */ + template<class c_class> + c_loop_order_periodic(c_class &con,particle_order &vo_) + : c_loop_base(con), vo(vo_), nx(con.nx), oxy(con.nx*con.oy) {} + /** Sets the class to consider the first particle. + * \return True if there is any particle to consider, false + * otherwise. */ + inline bool start() { + cp=vo.o;op=vo.op; + if(cp!=op) { + ijk=*(cp++);decode(); + q=*(cp++); + return true; + } else return false; + } + /** Finds the next particle to test. + * \return True if there is another particle, false if no more + * particles are available. */ + inline bool inc() { + if(cp==op) return false; + ijk=*(cp++);decode(); + q=*(cp++); + return true; + } + private: + /** The number of computational blocks in the x direction. */ + const int nx; + /** The number of computational blocks in a z-slice. */ + const int oxy; + /** Takes the current block index and computes indices in the + * x, y, and z directions. */ + inline void decode() { + k=ijk/oxy; + int ijkt=ijk-oxy*k; + j=ijkt/nx; + i=ijkt-j*nx; + } +}; + +} + +#endif diff --git a/contrib/voro++/include/cell.hh b/contrib/voro++/include/cell.hh new file mode 100644 index 0000000000000000000000000000000000000000..408a61691813eca0a948d12a3ce3aa8f0713f664 --- /dev/null +++ b/contrib/voro++/include/cell.hh @@ -0,0 +1,514 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file cell.hh + * \brief Header file for the voronoicell and related classes. */ + +#ifndef VOROPP_CELL_HH +#define VOROPP_CELL_HH + +#include <vector> + +#include "config.hh" +#include "common.hh" + +namespace voro { + +/** \brief A class representing a single Voronoi cell. + * + * This class represents a single Voronoi cell, as a collection of vertices + * that are connected by edges. The class contains routines for initializing + * the Voronoi cell to be simple shapes such as a box, tetrahedron, or octahedron. + * It the contains routines for recomputing the cell based on cutting it + * by a plane, which forms the key routine for the Voronoi cell computation. + * It contains numerous routine for computing statistics about the Voronoi cell, + * and it can output the cell in several formats. + * + * This class is not intended for direct use, but forms the base of the + * voronoicell and voronoicell_neighbor classes, which extend it based on + * whether neighboring particle ID information needs to be tracked. */ +class voronoicell_base { + public: + /** This holds the current size of the arrays ed and nu, which + * hold the vertex information. If more vertices are created + * than can fit in this array, then it is dynamically extended + * using the add_memory_vertices routine. */ + int current_vertices; + /** This holds the current maximum allowed order of a vertex, + * which sets the size of the mem, mep, and mec arrays. If a + * vertex is created with more vertices than this, the arrays + * are dynamically extended using the add_memory_vorder routine. + */ + int current_vertex_order; + /** This sets the size of the main delete stack. */ + int current_delete_size; + /** This sets the size of the auxiliary delete stack. */ + int current_delete2_size; + /** This sets the total number of vertices in the current cell. + */ + int p; + /** This is the index of particular point in the cell, which is + * used to start the tracing routines for plane intersection + * and cutting. These routines will work starting from any + * point, but it's often most efficient to start from the last + * point considered, since in many cases, the cell construction + * algorithm may consider many planes with similar vectors + * concurrently. */ + int up; + /** This is a two dimensional array that holds information + * about the edge connections of the vertices that make up the + * cell. The two dimensional array is not allocated in the + * usual method. To account for the fact the different vertices + * have different orders, and thus require different amounts of + * storage, the elements of ed[i] point to one-dimensional + * arrays in the mep[] array of different sizes. + * + * More specifically, if vertex i has order m, then ed[i] + * points to a one-dimensional array in mep[m] that has 2*m+1 + * entries. The first m elements hold the neighboring edges, so + * that the jth edge of vertex i is held in ed[i][j]. The next + * m elements hold a table of relations which is redundant but + * helps speed up the computation. It satisfies the relation + * ed[ed[i][j]][ed[i][m+j]]=i. The final entry holds a back + * pointer, so that ed[i+2*m]=i. The back pointers are used + * when rearranging the memory. */ + int **ed; + /** This array holds the order of the vertices in the Voronoi + * cell. This array is dynamically allocated, with its current + * size held by current_vertices. */ + int *nu; + /** This in an array with size 3*current_vertices for holding + * the positions of the vertices. */ + double *pts; + voronoicell_base(); + ~voronoicell_base(); + void init_base(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax); + void init_octahedron_base(double l); + void init_tetrahedron_base(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3); + void translate(double x,double y,double z); + void draw_pov(double x,double y,double z,FILE *fp=stdout); + /** Outputs the cell in POV-Ray format, using cylinders for edges + * and spheres for vertices, to a given file. + * \param[in] (x,y,z) a displacement to add to the cell's + * position. + * \param[in] filename the name of the file to write to. */ + inline void draw_pov(double x,double y,double z,const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_pov(x,y,z,fp); + fclose(fp); + }; + void draw_pov_mesh(double x,double y,double z,FILE *fp=stdout); + /** Outputs the cell in POV-Ray format as a mesh2 object to a + * given file. + * \param[in] (x,y,z) a displacement to add to the cell's + * position. + * \param[in] filename the name of the file to write to. */ + inline void draw_pov_mesh(double x,double y,double z,const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_pov_mesh(x,y,z,fp); + fclose(fp); + } + void draw_gnuplot(double x,double y,double z,FILE *fp=stdout); + /** Outputs the cell in Gnuplot format a given file. + * \param[in] (x,y,z) a displacement to add to the cell's + * position. + * \param[in] filename the name of the file to write to. */ + inline void draw_gnuplot(double x,double y,double z,const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_gnuplot(x,y,z,fp); + fclose(fp); + } + double volume(); + double max_radius_squared(); + double total_edge_distance(); + double surface_area(); + void centroid(double &cx,double &cy,double &cz); + int number_of_faces(); + int number_of_edges(); + void vertex_orders(std::vector<int> &v); + void output_vertex_orders(FILE *fp=stdout); + void vertices(std::vector<double> &v); + void output_vertices(FILE *fp=stdout); + void vertices(double x,double y,double z,std::vector<double> &v); + void output_vertices(double x,double y,double z,FILE *fp=stdout); + void face_areas(std::vector<double> &v); + /** Outputs the areas of the faces. + * \param[in] fp the file handle to write to. */ + inline void output_face_areas(FILE *fp=stdout) { + std::vector<double> v;face_areas(v); + voro_print_vector(v,fp); + } + void face_orders(std::vector<int> &v); + /** Outputs a list of the number of sides of each face. + * \param[in] fp the file handle to write to. */ + inline void output_face_orders(FILE *fp=stdout) { + std::vector<int> v;face_orders(v); + voro_print_vector(v,fp); + } + void face_freq_table(std::vector<int> &v); + /** Outputs a */ + inline void output_face_freq_table(FILE *fp=stdout) { + std::vector<int> v;face_freq_table(v); + voro_print_vector(v,fp); + } + void face_vertices(std::vector<int> &v); + /** Outputs the */ + inline void output_face_vertices(FILE *fp=stdout) { + std::vector<int> v;face_vertices(v); + voro_print_face_vertices(v,fp); + } + void face_perimeters(std::vector<double> &v); + /** Outputs a list of the perimeters of each face. + * \param[in] fp the file handle to write to. */ + inline void output_face_perimeters(FILE *fp=stdout) { + std::vector<double> v;face_perimeters(v); + voro_print_vector(v,fp); + } + void normals(std::vector<double> &v); + /** Outputs a list of the perimeters of each face. + * \param[in] fp the file handle to write to. */ + inline void output_normals(FILE *fp=stdout) { + std::vector<double> v;normals(v); + voro_print_positions(v,fp); + } + /** Outputs a custom string of information about the Voronoi + * cell to a file. It assumes the cell is at (0,0,0) and has a + * the default_radius associated with it. + * \param[in] format the custom format string to use. + * \param[in] fp the file handle to write to. */ + inline void output_custom(const char *format,FILE *fp=stdout) {output_custom(format,0,0,0,0,default_radius,fp);} + void output_custom(const char *format,int i,double x,double y,double z,double r,FILE *fp=stdout); + template<class vc_class> + bool nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id); + bool plane_intersects(double x,double y,double z,double rsq); + bool plane_intersects_guess(double x,double y,double z,double rsq); + void construct_relations(); + void check_relations(); + void check_duplicates(); + void print_edges(); + /** Returns a list of IDs of neighboring particles + * corresponding to each face. + * \param[out] v a reference to a vector in which to return the + * results. If no neighbor information is + * available, a blank vector is returned. */ + virtual void neighbors(std::vector<int> &v) {v.clear();} + /** This is a virtual function that is overridden by a routine + * to print a list of IDs of neighboring particles + * corresponding to each face. By default, when no neighbor + * information is available, the routine does nothing. + * \param[in] fp the file handle to write to. */ + virtual void output_neighbors(FILE *fp=stdout) {} + /** This a virtual function that is overridden by a routine to + * print the neighboring particle IDs for a given vertex. By + * default, when no neighbor information is available, the + * routine does nothing. + * \param[in] i the vertex to consider. */ + virtual void print_edges_neighbors(int i) {}; + /** This is a simple inline function for picking out the index + * of the next edge counterclockwise at the current vertex. + * \param[in] a the index of an edge of the current vertex. + * \param[in] p the number of the vertex. + * \return 0 if a=nu[p]-1, or a+1 otherwise. */ + inline int cycle_up(int a,int p) {return a==nu[p]-1?0:a+1;} + /** This is a simple inline function for picking out the index + * of the next edge clockwise from the current vertex. + * \param[in] a the index of an edge of the current vertex. + * \param[in] p the number of the vertex. + * \return nu[p]-1 if a=0, or a-1 otherwise. */ + inline int cycle_down(int a,int p) {return a==0?nu[p]-1:a-1;} + protected: + /** This a one dimensional array that holds the current sizes + * of the memory allocations for them mep array.*/ + int *mem; + /** This is a one dimensional array that holds the current + * number of vertices of order p that are stored in the mep[p] + * array. */ + int *mec; + /** This is a two dimensional array for holding the information + * about the edges of the Voronoi cell. mep[p] is a + * one-dimensional array for holding the edge information about + * all vertices of order p, with each vertex holding 2*p+1 + * integers of information. The total number of vertices held + * on mep[p] is stored in mem[p]. If the space runs out, the + * code allocates more using the add_memory() routine. */ + int **mep; + inline void reset_edges(); + template<class vc_class> + void check_memory_for_copy(vc_class &vc,voronoicell_base* vb); + void copy(voronoicell_base* vb); + private: + /** This is the delete stack, used to store the vertices which + * are going to be deleted during the plane cutting procedure. + */ + int *ds,*stacke; + /** This is the auxiliary delete stack, which has size set by + * current_delete2_size. */ + int *ds2,*stacke2; + /** This stores the current memory allocation for the marginal + * cases. */ + int current_marginal; + /** This stores the total number of marginal points which are + * currently in the buffer. */ + int n_marg; + /** This array contains a list of the marginal points, and also + * the outcomes of the marginal tests. */ + int *marg; + /** The x coordinate of the normal vector to the test plane. */ + double px; + /** The y coordinate of the normal vector to the test plane. */ + double py; + /** The z coordinate of the normal vector to the test plane. */ + double pz; + /** The magnitude of the normal vector to the test plane. */ + double prsq; + template<class vc_class> + void add_memory(vc_class &vc,int i,int *stackp2); + template<class vc_class> + void add_memory_vertices(vc_class &vc); + template<class vc_class> + void add_memory_vorder(vc_class &vc); + void add_memory_ds(int *&stackp); + void add_memory_ds2(int *&stackp2); + template<class vc_class> + inline bool collapse_order1(vc_class &vc); + template<class vc_class> + inline bool collapse_order2(vc_class &vc); + template<class vc_class> + inline bool delete_connection(vc_class &vc,int j,int k,bool hand); + template<class vc_class> + inline bool search_for_outside_edge(vc_class &vc,int &up); + template<class vc_class> + inline void add_to_stack(vc_class &vc,int lp,int *&stackp2); + inline bool plane_intersects_track(double x,double y,double z,double rs,double g); + inline void normals_search(std::vector<double> &v,int i,int j,int k); + inline bool search_edge(int l,int &m,int &k); + inline int m_test(int n,double &ans); + int check_marginal(int n,double &ans); + friend class voronoicell; + friend class voronoicell_neighbor; +}; + +/** \brief Extension of the voronoicell_base class to represent a Voronoi + * cell without neighbor information. + * + * This class is an extension of the voronoicell_base class, in cases when + * is not necessary to track the IDs of neighboring particles associated + * with each face of the Voronoi cell. */ +class voronoicell : public voronoicell_base { + public: + using voronoicell_base::nplane; + /** Copies the information from another voronoicell class into + * this class, extending memory allocation if necessary. + * \param[in] c the class to copy. */ + inline void operator=(voronoicell &c) { + voronoicell_base* vb((voronoicell_base*) &c); + check_memory_for_copy(*this,vb);copy(vb); + } + /** Cuts a Voronoi cell using by the plane corresponding to the + * perpendicular bisector of a particle. + * \param[in] (x,y,z) the position of the particle. + * \param[in] rsq the modulus squared of the vector. + * \param[in] p_id the plane ID, ignored for this case where no + * neighbor tracking is enabled. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool nplane(double x,double y,double z,double rsq,int p_id) { + return nplane(*this,x,y,z,rsq,0); + } + /** Cuts a Voronoi cell using by the plane corresponding to the + * perpendicular bisector of a particle. + * \param[in] (x,y,z) the position of the particle. + * \param[in] p_id the plane ID, ignored for this case where no + * neighbor tracking is enabled. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool nplane(double x,double y,double z,int p_id) { + double rsq=x*x+y*y+z*z; + return nplane(*this,x,y,z,rsq,0); + } + /** Cuts a Voronoi cell using by the plane corresponding to the + * perpendicular bisector of a particle. + * \param[in] (x,y,z) the position of the particle. + * \param[in] rsq the modulus squared of the vector. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool plane(double x,double y,double z,double rsq) { + return nplane(*this,x,y,z,rsq,0); + } + /** Cuts a Voronoi cell using by the plane corresponding to the + * perpendicular bisector of a particle. + * \param[in] (x,y,z) the position of the particle. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool plane(double x,double y,double z) { + double rsq=x*x+y*y+z*z; + return nplane(*this,x,y,z,rsq,0); + } + /** Initializes the Voronoi cell to be rectangular box with the + * given dimensions. + * \param[in] (xmin,xmax) the minimum and maximum x coordinates. + * \param[in] (ymin,ymax) the minimum and maximum y coordinates. + * \param[in] (zmin,zmax) the minimum and maximum z coordinates. */ + inline void init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax) { + init_base(xmin,xmax,ymin,ymax,zmin,zmax); + } + /** Initializes the cell to be an octahedron with vertices at + * (l,0,0), (-l,0,0), (0,l,0), (0,-l,0), (0,0,l), and (0,0,-l). + * \param[in] l a parameter setting the size of the octahedron. + */ + inline void init_octahedron(double l) { + init_octahedron_base(l); + } + /** Initializes the cell to be a tetrahedron. + * \param[in] (x0,y0,z0) the coordinates of the first vertex. + * \param[in] (x1,y1,z1) the coordinates of the second vertex. + * \param[in] (x2,y2,z2) the coordinates of the third vertex. + * \param[in] (x3,y3,z3) the coordinates of the fourth vertex. + */ + inline void init_tetrahedron(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3) { + init_tetrahedron_base(x0,y0,z0,x1,y1,z1,x2,y2,z2,x3,y3,z3); + } + private: + inline void n_allocate(int i,int m) {}; + inline void n_add_memory_vertices(int i) {}; + inline void n_add_memory_vorder(int i) {}; + inline void n_set_pointer(int p,int n) {}; + inline void n_copy(int a,int b,int c,int d) {}; + inline void n_set(int a,int b,int c) {}; + inline void n_set_aux1(int k) {}; + inline void n_copy_aux1(int a,int b) {}; + inline void n_copy_aux1_shift(int a,int b) {}; + inline void n_set_aux2_copy(int a,int b) {}; + inline void n_copy_pointer(int a,int b) {}; + inline void n_set_to_aux1(int j) {}; + inline void n_set_to_aux2(int j) {}; + inline void n_allocate_aux1(int i) {}; + inline void n_switch_to_aux1(int i) {}; + inline void n_copy_to_aux1(int i,int m) {}; + inline void n_set_to_aux1_offset(int k,int m) {}; + inline void n_neighbors(std::vector<int> &v) {v.clear();}; + friend class voronoicell_base; +}; + +/** \brief Extension of the voronoicell_base class to represent a Voronoi cell + * with neighbor information. + * + * This class is an extension of the voronoicell_base class, in cases when the + * IDs of neighboring particles associated with each face of the Voronoi cell. + * It contains additional data structures mne and ne for storing this + * information. */ +class voronoicell_neighbor : public voronoicell_base { + public: + using voronoicell_base::nplane; + /** This two dimensional array holds the neighbor information + * associated with each vertex. mne[p] is a one dimensional + * array which holds all of the neighbor information for + * vertices of order p. */ + int **mne; + /** This is a two dimensional array that holds the neighbor + * information associated with each vertex. ne[i] points to a + * one-dimensional array in mne[nu[i]]. ne[i][j] holds the + * neighbor information associated with the jth edge of vertex + * i. It is set to the ID number of the plane that made the + * face that is clockwise from the jth edge. */ + int **ne; + voronoicell_neighbor(); + ~voronoicell_neighbor(); + void operator=(voronoicell &c); + void operator=(voronoicell_neighbor &c); + /** Cuts the Voronoi cell by a particle whose center is at a + * separation of (x,y,z) from the cell center. The value of rsq + * should be initially set to \f$x^2+y^2+z^2\f$. + * \param[in] (x,y,z) the normal vector to the plane. + * \param[in] rsq the distance along this vector of the plane. + * \param[in] p_id the plane ID (for neighbor tracking only). + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool nplane(double x,double y,double z,double rsq,int p_id) { + return nplane(*this,x,y,z,rsq,p_id); + } + /** This routine calculates the modulus squared of the vector + * before passing it to the main nplane() routine with full + * arguments. + * \param[in] (x,y,z) the vector to cut the cell by. + * \param[in] p_id the plane ID (for neighbor tracking only). + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool nplane(double x,double y,double z,int p_id) { + double rsq=x*x+y*y+z*z; + return nplane(*this,x,y,z,rsq,p_id); + } + /** This version of the plane routine just makes up the plane + * ID to be zero. It will only be referenced if neighbor + * tracking is enabled. + * \param[in] (x,y,z) the vector to cut the cell by. + * \param[in] rsq the modulus squared of the vector. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool plane(double x,double y,double z,double rsq) { + return nplane(*this,x,y,z,rsq,0); + } + /** Cuts a Voronoi cell using the influence of a particle at + * (x,y,z), first calculating the modulus squared of this + * vector before passing it to the main nplane() routine. Zero + * is supplied as the plane ID, which will be ignored unless + * neighbor tracking is enabled. + * \param[in] (x,y,z) the vector to cut the cell by. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool plane(double x,double y,double z) { + double rsq=x*x+y*y+z*z; + return nplane(*this,x,y,z,rsq,0); + } + void init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax); + void init_octahedron(double l); + void init_tetrahedron(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3); + void check_facets(); + virtual void neighbors(std::vector<int> &v); + virtual void print_edges_neighbors(int i); + virtual void output_neighbors(FILE *fp=stdout) { + std::vector<int> v;neighbors(v); + voro_print_vector(v,fp); + } + private: + int *paux1; + int *paux2; + inline void n_allocate(int i,int m) {mne[i]=new int[m*i];} + inline void n_add_memory_vertices(int i) { + int **pp=new int*[i]; + for(int j=0;j<current_vertices;j++) pp[j]=ne[j]; + delete [] ne;ne=pp; + } + inline void n_add_memory_vorder(int i) { + int **p2=new int*[i]; + for(int j=0;j<current_vertex_order;j++) p2[j]=mne[j]; + delete [] mne;mne=p2; + } + inline void n_set_pointer(int p,int n) { + ne[p]=mne[n]+n*mec[n]; + } + inline void n_copy(int a,int b,int c,int d) {ne[a][b]=ne[c][d];} + inline void n_set(int a,int b,int c) {ne[a][b]=c;} + inline void n_set_aux1(int k) {paux1=mne[k]+k*mec[k];} + inline void n_copy_aux1(int a,int b) {paux1[b]=ne[a][b];} + inline void n_copy_aux1_shift(int a,int b) {paux1[b]=ne[a][b+1];} + inline void n_set_aux2_copy(int a,int b) { + paux2=mne[b]+b*mec[b]; + for(int i=0;i<b;i++) ne[a][i]=paux2[i]; + } + inline void n_copy_pointer(int a,int b) {ne[a]=ne[b];} + inline void n_set_to_aux1(int j) {ne[j]=paux1;} + inline void n_set_to_aux2(int j) {ne[j]=paux2;} + inline void n_allocate_aux1(int i) {paux1=new int[i*mem[i]];} + inline void n_switch_to_aux1(int i) {delete [] mne[i];mne[i]=paux1;} + inline void n_copy_to_aux1(int i,int m) {paux1[m]=mne[i][m];} + inline void n_set_to_aux1_offset(int k,int m) {ne[k]=paux1+m;} + friend class voronoicell_base; +}; + +} + +#endif diff --git a/contrib/voro++/include/common.hh b/contrib/voro++/include/common.hh new file mode 100644 index 0000000000000000000000000000000000000000..25a28fa6d32a3b7128f54734ab0fe34fdfef5fe5 --- /dev/null +++ b/contrib/voro++/include/common.hh @@ -0,0 +1,67 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file common.hh + * \brief Header file for the small helper functions. */ + +#ifndef VOROPP_COMMON_HH +#define VOROPP_COMMON_HH + +#include <cstdio> +#include <cstdlib> +#include <vector> + +#include "config.hh" + +namespace voro { + +/** \brief Function for printing fatal error messages and exiting. + * + * Function for printing fatal error messages and exiting. + * \param[in] p a pointer to the message to print. + * \param[in] status the status code to return with. */ +inline void voro_fatal_error(const char *p,int status) { + fprintf(stderr,"voro++: %s\n",p); + exit(status); +} + +/** \brief Prints a vector of positions. + * + * Prints a vector of positions as bracketed triplets. + * \param[in] v the vector to print. + * \param[in] fp the file stream to print to. */ +inline void voro_print_positions(std::vector<double> &v,FILE *fp=stdout) { + if(v.size()>0) { + fprintf(fp,"(%g,%g,%g)",v[0],v[1],v[2]); + for(int k=3;(unsigned int) k<v.size();k+=3) { + fprintf(fp," (%g,%g,%g)",v[k],v[k+1],v[k+2]); + } + } +} + +/** \brief Opens a file and checks the operation was successful. + * + * Opens a file, and checks the return value to ensure that the operation + * was successful. + * \param[in] filename the file to open. + * \param[in] mode the cstdio fopen mode to use. + * \return The file handle. */ +inline FILE* safe_fopen(const char *filename,const char *mode) { + FILE *fp=fopen(filename,mode); + if(fp==NULL) { + fprintf(stderr,"voro++: Unable to open file '%s'\n",filename); + exit(VOROPP_FILE_ERROR); + } + return fp; +} + +void voro_print_vector(std::vector<int> &v,FILE *fp=stdout); +void voro_print_vector(std::vector<double> &v,FILE *fp=stdout); +void voro_print_face_vertices(std::vector<int> &v,FILE *fp=stdout); + +} + +#endif diff --git a/contrib/voro++/include/config.hh b/contrib/voro++/include/config.hh new file mode 100644 index 0000000000000000000000000000000000000000..093cd76cd8c486c08901ad2c93000e186a5740dd --- /dev/null +++ b/contrib/voro++/include/config.hh @@ -0,0 +1,127 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file config.hh + * \brief Master configuration file for setting various compile-time options. */ + +#ifndef VOROPP_CONFIG_HH +#define VOROPP_CONFIG_HH + +namespace voro { + +// These constants set the initial memory allocation for the Voronoi cell +/** The initial memory allocation for the number of vertices. */ +const int init_vertices=256; +/** The initial memory allocation for the maximum vertex order. */ +const int init_vertex_order=64; +/** The initial memory allocation for the number of regular vertices of order + * 3. */ +const int init_3_vertices=256; +/** The initial memory allocation for the number of vertices of higher order. + */ +const int init_n_vertices=8; +/** The initial buffer size for marginal cases used by the suretest class. */ +const int init_marginal=64; +/** The initial size for the delete stack. */ +const int init_delete_size=256; +/** The initial size for the auxiliary delete stack. */ +const int init_delete2_size=256; +/** The initial size for the wall pointer array. */ +const int init_wall_size=32; +/** The default initial size for the ordering class. */ +const int init_ordering_size=4096; +/** The initial size of the pre_container chunk index. */ +const int init_chunk_size=256; + +// If the initial memory is too small, the program dynamically allocates more. +// However, if the limits below are reached, then the program bails out. +/** The maximum memory allocation for the number of vertices. */ +const int max_vertices=16777216; +/** The maximum memory allocation for the maximum vertex order. */ +const int max_vertex_order=2048; +/** The maximum memory allocation for the any particular order of vertex. */ +const int max_n_vertices=16777216; +/** The maximum buffer size for marginal cases used by the suretest class. */ +const int max_marginal=16777216; +/** The maximum size for the delete stack. */ +const int max_delete_size=16777216; +/** The maximum size for the auxiliary delete stack. */ +const int max_delete2_size=16777216; +/** The maximum amount of particle memory allocated for a single region. */ +const int max_particle_memory=16777216; +/** The maximum size for the wall pointer array. */ +const int max_wall_size=2048; +/** The maximum size for the ordering class. */ +const int max_ordering_size=67108864; +/** The maximum size for the pre_container chunk index. */ +const int max_chunk_size=65536; + +/** The chunk size in the pre_container classes. */ +const int pre_container_chunk_size=1024; + +#ifndef VOROPP_VERBOSE +/** Voro++ can print a number of different status and debugging messages to + * notify the user of special behavior, and this macro sets the amount which + * are displayed. At level 0, no messages are printed. At level 1, messages + * about unusual cases during cell construction are printed, such as when the + * plane routine bails out due to floating point problems. At level 2, general + * messages about memory expansion are printed. At level 3, technical details + * about memory management are printed. */ +#define VOROPP_VERBOSE 0 +#endif + +/** If a point is within this distance of a cutting plane, then the code + * assumes that point exactly lies on the plane. */ +const double tolerance=1e-11; + +/** If a point is within this distance of a cutting plane, then the code stores + * whether this point is inside, outside, or exactly on the cutting plane in + * the marginal cases buffer, to prevent the test giving a different result on + * a subsequent evaluation due to floating point rounding errors. */ +const double tolerance2=2e-11; + +/** The square of the tolerance, used when deciding whether some squared + * quantities are large enough to be used. */ +const double tolerance_sq=tolerance*tolerance; + +/** A large number that is used in the computation. */ +const double large_number=1e30; + +/** A radius to use as a placeholder when no other information is available. */ +const double default_radius=0.5; + +/** The maximum number of shells of periodic images to test over. */ +const int max_unit_voro_shells=10; + +/** A guess for the optimal number of particles per block, used to set up the + * container grid. */ +const double optimal_particles=5.6; + +/** If this is set to 1, then the code reports any instances of particles being + * put outside of the container geometry. */ +#define VOROPP_REPORT_OUT_OF_BOUNDS 0 + +/** Voro++ returns this status code if there is a file-related error, such as + * not being able to open file. */ +#define VOROPP_FILE_ERROR 1 + +/** Voro++ returns this status code if there is a memory allocation error, if + * one of the safe memory limits is exceeded. */ +#define VOROPP_MEMORY_ERROR 2 + +/** Voro++ returns this status code if there is any type of internal error, if + * it detects that representation of the Voronoi cell is inconsistent. This + * status code will generally indicate a bug, and the developer should be + * contacted. */ +#define VOROPP_INTERNAL_ERROR 3 + +/** Voro++ returns this status code if it could not interpret the command line + * arguments passed to the command line utility. */ +#define VOROPP_CMD_LINE_ERROR 4 + +} + +#endif diff --git a/contrib/voro++/include/container.hh b/contrib/voro++/include/container.hh new file mode 100644 index 0000000000000000000000000000000000000000..2754288bf8f99edb9d2ae28ae410c69a5792680c --- /dev/null +++ b/contrib/voro++/include/container.hh @@ -0,0 +1,729 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file container.hh + * \brief Header file for the container_base and related classes. */ + +#ifndef VOROPP_CONTAINER_HH +#define VOROPP_CONTAINER_HH + +#include <cstdio> +#include <vector> + +#include "config.hh" +#include "common.hh" +#include "v_base.hh" +#include "cell.hh" +#include "c_loops.hh" +#include "v_compute.hh" +#include "rad_option.hh" + +namespace voro { + +/** \brief Pure virtual class from which wall objects are derived. + * + * This is a pure virtual class for a generic wall object. A wall object + * can be specified by deriving a new class from this and specifying the + * functions.*/ +class wall { + public: + virtual ~wall() {} + /** A pure virtual function for testing whether a point is + * inside the wall object. */ + virtual bool point_inside(double x,double y,double z) = 0; + /** A pure virtual function for cutting a cell without + * neighbor-tracking with a wall. */ + virtual bool cut_cell(voronoicell &c,double x,double y,double z) = 0; + /** A pure virtual function for cutting a cell with + * neighbor-tracking enabled with a wall. */ + virtual bool cut_cell(voronoicell_neighbor &c,double x,double y,double z) = 0; +}; + +/** \brief A class for storing a list of pointers to walls. + * + * This class stores a list of pointers to wall classes. It contains several + * simple routines that make use of the wall classes (such as telling whether a + * given position is inside all of the walls or not). It can be used by itself, + * but also forms part of container_base, for associating walls with this + * class. */ +class wall_list { + public: + /** An array holding pointers to wall objects. */ + wall **walls; + /** A pointer to the next free position to add a wall pointer. + */ + wall **wep; + wall_list(); + ~wall_list(); + /** Adds a wall to the list. + * \param[in] w the wall to add. */ + inline void add_wall(wall *w) { + if(wep==wel) increase_wall_memory(); + *(wep++)=w; + } + /** Adds a wall to the list. + * \param[in] w a reference to the wall to add. */ + inline void add_wall(wall &w) {add_wall(&w);} + void add_wall(wall_list &wl); + /** Determines whether a given position is inside all of the + * walls on the list. + * \param[in] (x,y,z) the position to test. + * \return True if it is inside, false if it is outside. */ + inline bool point_inside_walls(double x,double y,double z) { + for(wall **wp=walls;wp<wep;wp++) if(!((*wp)->point_inside(x,y,z))) return false; + return true; + } + /** Cuts a Voronoi cell by all of the walls currently on + * the list. + * \param[in] c a reference to the Voronoi cell class. + * \param[in] (x,y,z) the position of the cell. + * \return True if the cell still exists, false if the cell is + * deleted. */ + template<class c_class> + bool apply_walls(c_class &c,double x,double y,double z) { + for(wall **wp=walls;wp<wep;wp++) if(!((*wp)->cut_cell(c,x,y,z))) return false; + return true; + } + void deallocate(); + protected: + void increase_wall_memory(); + /** A pointer to the limit of the walls array, used to + * determine when array is full. */ + wall **wel; + /** The current amount of memory allocated for walls. */ + int current_wall_size; +}; + +/** \brief Class for representing a particle system in a three-dimensional + * rectangular box. + * + * This class represents a system of particles in a three-dimensional + * rectangular box. Any combination of non-periodic and periodic coordinates + * can be used in the three coordinate directions. The class is not intended + * for direct use, but instead forms the base of the container and + * container_poly classes that add specialized routines for computing the + * regular and radical Voronoi tessellations respectively. It contains routines + * that are commonly between these two classes, such as those for drawing the + * domain, and placing particles within the internal data structure. + * + * The class is derived from the wall_list class, which encapsulates routines + * for associating walls with the container, and the voro_base class, which + * encapsulates routines about the underlying computational grid. */ +class container_base : public voro_base, public wall_list { + public: + /** The minimum x coordinate of the container. */ + const double ax; + /** The maximum x coordinate of the container. */ + const double bx; + /** The minimum y coordinate of the container. */ + const double ay; + /** The maximum y coordinate of the container. */ + const double by; + /** The minimum z coordinate of the container. */ + const double az; + /** The maximum z coordinate of the container. */ + const double bz; + /** A boolean value that determines if the x coordinate in + * periodic or not. */ + const bool xperiodic; + /** A boolean value that determines if the y coordinate in + * periodic or not. */ + const bool yperiodic; + /** A boolean value that determines if the z coordinate in + * periodic or not. */ + const bool zperiodic; + /** This array holds the numerical IDs of each particle in each + * computational box. */ + int **id; + /** A two dimensional array holding particle positions. For the + * derived container_poly class, this also holds particle + * radii. */ + double **p; + /** This array holds the number of particles within each + * computational box of the container. */ + int *co; + /** This array holds the maximum amount of particle memory for + * each computational box of the container. If the number of + * particles in a particular box ever approaches this limit, + * more is allocated using the add_particle_memory() function. + */ + int *mem; + /** The amount of memory in the array structure for each + * particle. This is set to 3 when the basic class is + * initialized, so that the array holds (x,y,z) positions. If + * the container class is initialized as part of the derived + * class container_poly, then this is set to 4, to also hold + * the particle radii. */ + const int ps; + container_base(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_, + int init_mem,int ps_); + ~container_base(); + bool point_inside(double x,double y,double z); + void region_count(); + /** Initializes the Voronoi cell prior to a compute_cell + * operation for a specific particle being carried out by a + * voro_compute class. The cell is initialized to fill the + * entire container. For non-periodic coordinates, this is set + * by the position of the walls. For periodic coordinates, the + * space is equally divided in either direction from the + * particle's initial position. Plane cuts made by any walls + * that have been added are then applied to the cell. + * \param[in,out] c a reference to a voronoicell object. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within its block. + * \param[in] (ci,cj,ck) the coordinates of the block in the + * container coordinate system. + * \param[out] (i,j,k) the coordinates of the test block + * relative to the voro_compute + * coordinate system. + * \param[out] (x,y,z) the position of the particle. + * \param[out] disp a block displacement used internally by the + * compute_cell routine. + * \return False if the plane cuts applied by walls completely + * removed the cell, true otherwise. */ + template<class v_cell> + inline bool initialize_voronoicell(v_cell &c,int ijk,int q,int ci,int cj,int ck, + int &i,int &j,int &k,double &x,double &y,double &z,int &disp) { + double x1,x2,y1,y2,z1,z2,*pp=p[ijk]+ps*q; + x=*(pp++);y=*(pp++);z=*pp; + if(xperiodic) {x1=-(x2=0.5*(bx-ax));i=nx;} else {x1=ax-x;x2=bx-x;i=ci;} + if(yperiodic) {y1=-(y2=0.5*(by-ay));j=ny;} else {y1=ay-y;y2=by-y;j=cj;} + if(zperiodic) {z1=-(z2=0.5*(bz-az));k=nz;} else {z1=az-z;z2=bz-z;k=ck;} + c.init(x1,x2,y1,y2,z1,z2); + if(!apply_walls(c,x,y,z)) return false; + disp=ijk-i-nx*(j+ny*k); + return true; + } + /** Initializes parameters for a find_voronoi_cell call within + * the voro_compute template. + * \param[in] (ci,cj,ck) the coordinates of the test block in + * the container coordinate system. + * \param[in] ijk the index of the test block + * \param[out] (i,j,k) the coordinates of the test block + * relative to the voro_compute + * coordinate system. + * \param[out] disp a block displacement used internally by the + * find_voronoi_cell routine. */ + inline void initialize_search(int ci,int cj,int ck,int ijk,int &i,int &j,int &k,int &disp) { + i=xperiodic?nx:ci; + j=yperiodic?ny:cj; + k=zperiodic?nz:ck; + disp=ijk-i-nx*(j+ny*k); + } + /** Returns the position of a particle currently being computed + * relative to the computational block that it is within. It is + * used to select the optimal worklist entry to use. + * \param[in] (x,y,z) the position of the particle. + * \param[in] (ci,cj,ck) the block that the particle is within. + * \param[out] (fx,fy,fz) the position relative to the block. + */ + inline void frac_pos(double x,double y,double z,double ci,double cj,double ck, + double &fx,double &fy,double &fz) { + fx=x-ax-boxx*ci; + fy=y-ay-boxy*cj; + fz=z-az-boxz*ck; + } + /** Calculates the index of block in the container structure + * corresponding to given coordinates. + * \param[in] (ci,cj,ck) the coordinates of the original block + * in the current computation, relative + * to the container coordinate system. + * \param[in] (ei,ej,ek) the displacement of the current block + * from the original block. + * \param[in,out] (qx,qy,qz) the periodic displacement that + * must be added to the particles + * within the computed block. + * \param[in] disp a block displacement used internally by the + * find_voronoi_cell and compute_cell routines. + * \return The block index. */ + inline int region_index(int ci,int cj,int ck,int ei,int ej,int ek,double &qx,double &qy,double &qz,int &disp) { + if(xperiodic) {if(ci+ei<nx) {ei+=nx;qx=-(bx-ax);} else if(ci+ei>=(nx<<1)) {ei-=nx;qx=bx-ax;} else qx=0;} + if(yperiodic) {if(cj+ej<ny) {ej+=ny;qy=-(by-ay);} else if(cj+ej>=(ny<<1)) {ej-=ny;qy=by-ay;} else qy=0;} + if(zperiodic) {if(ck+ek<nz) {ek+=nz;qz=-(bz-az);} else if(ck+ek>=(nz<<1)) {ek-=nz;qz=bz-az;} else qz=0;} + return disp+ei+nx*(ej+ny*ek); + } + void draw_domain_gnuplot(FILE *fp=stdout); + /** Draws an outline of the domain in Gnuplot format. + * \param[in] filename the filename to write to. */ + inline void draw_domain_gnuplot(const char* filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_domain_gnuplot(fp); + fclose(fp); + } + void draw_domain_pov(FILE *fp=stdout); + /** Draws an outline of the domain in Gnuplot format. + * \param[in] filename the filename to write to. */ + inline void draw_domain_pov(const char* filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_domain_pov(fp); + fclose(fp); + } + /** Sums up the total number of stored particles. + * \return The number of particles. */ + inline int total_particles() { + int tp=*co; + for(int *cop=co+1;cop<co+nxyz;cop++) tp+=*cop; + return tp; + } + protected: + void add_particle_memory(int i); + bool put_locate_block(int &ijk,double &x,double &y,double &z); + inline bool put_remap(int &ijk,double &x,double &y,double &z); + inline bool remap(int &ai,int &aj,int &ak,int &ci,int &cj,int &ck,double &x,double &y,double &z,int &ijk); +}; + +/** \brief Extension of the container_base class for computing regular Voronoi + * tessellations. + * + * This class is an extension of the container_base class that has routines + * specifically for computing the regular Voronoi tessellation with no + * dependence on particle radii. */ +class container : public container_base, public radius_mono { + public: + container(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int init_mem); + void clear(); + void put(int n,double x,double y,double z); + void put(particle_order &vo,int n,double x,double y,double z); + void import(FILE *fp=stdin); + void import(particle_order &vo,FILE *fp=stdin); + /** Imports a list of particles from an open file stream into + * the container. Entries of four numbers (Particle ID, x + * position, y position, z position) are searched for. If the + * file cannot be successfully read, then the routine causes a + * fatal error. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(fp); + fclose(fp); + } + /** Imports a list of particles from an open file stream into + * the container. Entries of four numbers (Particle ID, x + * position, y position, z position) are searched for. In + * addition, the order in which particles are read is saved + * into an ordering class. If the file cannot be successfully + * read, then the routine causes a fatal error. + * \param[in,out] vo the ordering class to use. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(particle_order &vo,const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(vo,fp); + fclose(fp); + } + void compute_all_cells(); + double sum_cell_volumes(); + /** Dumps particle IDs and positions to a file. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+3*vl.q; + fprintf(fp,"%d %g %g %g\n",id[vl.ijk][vl.q],*pp,pp[1],pp[2]); + } while(vl.inc()); + } + /** Dumps all of the particle IDs and positions to a file. + * \param[in] fp a file handle to write to. */ + inline void draw_particles(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_particles(vl,fp); + } + /** Dumps all of the particle IDs and positions to a file. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_particles(fp); + fclose(fp); + } + /** Dumps particle positions in POV-Ray format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles_pov(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+3*vl.q; + fprintf(fp,"// id %d\nsphere{<%g,%g,%g>,s}\n", + id[vl.ijk][vl.q],*pp,pp[1],pp[2]); + } while(vl.inc()); + } + /** Dumps all particle positions in POV-Ray format. + * \param[in] fp a file handle to write to. */ + inline void draw_particles_pov(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_particles_pov(vl,fp); + } + /** Dumps all particle positions in POV-Ray format. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles_pov(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_particles_pov(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in gnuplot + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_gnuplot(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + pp=p[vl.ijk]+ps*vl.q; + c.draw_gnuplot(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Computes all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_gnuplot(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_cells_gnuplot(vl,fp); + } + /** Computes all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_gnuplot(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_cells_gnuplot(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_pov(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + fprintf(fp,"// cell %d\n",id[vl.ijk][vl.q]); + pp=p[vl.ijk]+ps*vl.q; + c.draw_pov(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_pov(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_cells_pov(vl,fp); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_pov(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_cells_pov(fp); + fclose(fp); + } + /** Computes the Voronoi cells and saves customized information + * about them. + * \param[in] vl the loop class to use. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void print_custom(c_loop &vl,const char *format,FILE *fp) { + int ijk,q;double *pp; + if(contains_neighbor(format)) { + voronoicell_neighbor c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],default_radius,fp); + } while(vl.inc()); + } else { + voronoicell c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],default_radius,fp); + } while(vl.inc()); + } + } + void print_custom(const char *format,FILE *fp=stdout); + void print_custom(const char *format,const char *filename); + bool find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid); + /** Computes the Voronoi cell for a particle currently being + * referenced by a loop class. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] vl the loop class to use. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell,class c_loop> + inline bool compute_cell(v_cell &c,c_loop &vl) { + return vc.compute_cell(c,vl.ijk,vl.q,vl.i,vl.j,vl.k); + } + /** Computes the Voronoi cell for given particle. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell> + inline bool compute_cell(v_cell &c,int ijk,int q) { + int k=ijk/nxy,ijkt=ijk-nxy*k,j=ijkt/nx,i=ijkt-j*nx; + return vc.compute_cell(c,ijk,q,i,j,k); + } + /** Computes the Voronoi cell for a ghost particle at a given + * location. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] (x,y,z) the location of the ghost particle. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell> + inline bool compute_ghost_cell(v_cell &c,double x,double y,double z) { + int ijk; + if(put_locate_block(ijk,x,y,z)) { + double *pp=p[ijk]+3*co[ijk]++; + *(pp++)=x;*(pp++)=y;*pp=z; + bool q=compute_cell(c,ijk,co[ijk]-1); + co[ijk]--; + return q; + } + return false; + } + private: + voro_compute<container> vc; + friend class voro_compute<container>; +}; + +/** \brief Extension of the container_base class for computing radical Voronoi + * tessellations. + * + * This class is an extension of container_base class that has routines + * specifically for computing the radical Voronoi tessellation that depends on + * the particle radii. */ +class container_poly : public container_base, public radius_poly { + public: + container_poly(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int init_mem); + void clear(); + void put(int n,double x,double y,double z,double r); + void put(particle_order &vo,int n,double x,double y,double z,double r); + void import(FILE *fp=stdin); + void import(particle_order &vo,FILE *fp=stdin); + /** Imports a list of particles from an open file stream into + * the container_poly class. Entries of five numbers (Particle + * ID, x position, y position, z position, radius) are searched + * for. If the file cannot be successfully read, then the + * routine causes a fatal error. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(fp); + fclose(fp); + } + /** Imports a list of particles from an open file stream into + * the container_poly class. Entries of five numbers (Particle + * ID, x position, y position, z position, radius) are searched + * for. In addition, the order in which particles are read is + * saved into an ordering class. If the file cannot be + * successfully read, then the routine causes a fatal error. + * \param[in,out] vo the ordering class to use. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(particle_order &vo,const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(vo,fp); + fclose(fp); + } + void compute_all_cells(); + double sum_cell_volumes(); + /** Dumps particle IDs, positions and radii to a file. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+4*vl.q; + fprintf(fp,"%d %g %g %g %g\n",id[vl.ijk][vl.q],*pp,pp[1],pp[2],pp[3]); + } while(vl.inc()); + } + /** Dumps all of the particle IDs, positions and radii to a + * file. + * \param[in] fp a file handle to write to. */ + inline void draw_particles(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_particles(vl,fp); + } + /** Dumps all of the particle IDs, positions and radii to a + * file. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_particles(fp); + fclose(fp); + } + /** Dumps particle positions in POV-Ray format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles_pov(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+4*vl.q; + fprintf(fp,"// id %d\nsphere{<%g,%g,%g>,%g}\n", + id[vl.ijk][vl.q],*pp,pp[1],pp[2],pp[3]); + } while(vl.inc()); + } + /** Dumps all the particle positions in POV-Ray format. + * \param[in] fp a file handle to write to. */ + inline void draw_particles_pov(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_particles_pov(vl,fp); + } + /** Dumps all the particle positions in POV-Ray format. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles_pov(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_particles_pov(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in gnuplot + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_gnuplot(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + pp=p[vl.ijk]+ps*vl.q; + c.draw_gnuplot(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Compute all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_gnuplot(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_cells_gnuplot(vl,fp); + } + /** Compute all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_gnuplot(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_cells_gnuplot(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_pov(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + fprintf(fp,"// cell %d\n",id[vl.ijk][vl.q]); + pp=p[vl.ijk]+ps*vl.q; + c.draw_pov(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_pov(FILE *fp=stdout) { + c_loop_all vl(*this); + draw_cells_pov(vl,fp); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_pov(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_cells_pov(fp); + fclose(fp); + } + /** Computes the Voronoi cells and saves customized information + * about them. + * \param[in] vl the loop class to use. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void print_custom(c_loop &vl,const char *format,FILE *fp) { + int ijk,q;double *pp; + if(contains_neighbor(format)) { + voronoicell_neighbor c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],pp[3],fp); + } while(vl.inc()); + } else { + voronoicell c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],pp[3],fp); + } while(vl.inc()); + } + } + /** Computes the Voronoi cell for a particle currently being + * referenced by a loop class. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] vl the loop class to use. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell,class c_loop> + inline bool compute_cell(v_cell &c,c_loop &vl) { + return vc.compute_cell(c,vl.ijk,vl.q,vl.i,vl.j,vl.k); + } + /** Computes the Voronoi cell for given particle. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell> + inline bool compute_cell(v_cell &c,int ijk,int q) { + int k=ijk/nxy,ijkt=ijk-nxy*k,j=ijkt/nx,i=ijkt-j*nx; + return vc.compute_cell(c,ijk,q,i,j,k); + } + /** Computes the Voronoi cell for a ghost particle at a given + * location. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] (x,y,z) the location of the ghost particle. + * \param[in] r the radius of the ghost particle. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell> + inline bool compute_ghost_cell(v_cell &c,double x,double y,double z,double r) { + int ijk; + if(put_locate_block(ijk,x,y,z)) { + double *pp=p[ijk]+4*co[ijk]++,tm=max_radius; + *(pp++)=x;*(pp++)=y;*(pp++)=z;*pp=r; + if(r>max_radius) max_radius=r; + bool q=compute_cell(c,ijk,co[ijk]-1); + co[ijk]--;max_radius=tm; + return q; + } + return false; + } + void print_custom(const char *format,FILE *fp=stdout); + void print_custom(const char *format,const char *filename); + bool find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid); + private: + voro_compute<container_poly> vc; + friend class voro_compute<container_poly>; +}; + +} + +#endif diff --git a/contrib/voro++/include/container_prd.hh b/contrib/voro++/include/container_prd.hh new file mode 100644 index 0000000000000000000000000000000000000000..ec69872817d2b24eacff4eaa88695738fe77455b --- /dev/null +++ b/contrib/voro++/include/container_prd.hh @@ -0,0 +1,654 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file container_prd.hh + * \brief Header file for the container_periodic_base and related classes. */ + +#ifndef VOROPP_CONTAINER_PRD_HH +#define VOROPP_CONTAINER_PRD_HH + +#include <cstdio> +#include <vector> + +#include "config.hh" +#include "common.hh" +#include "v_base.hh" +#include "cell.hh" +#include "c_loops.hh" +#include "v_compute.hh" +#include "unitcell.hh" +#include "rad_option.hh" + +namespace voro { + +/** \brief Class for representing a particle system in a 3D periodic + * non-orthogonal periodic domain. + * + * This class represents a particle system in a three-dimensional + * non-orthogonal periodic domain. The domain is defined by three periodicity + * vectors (bx,0,0), (bxy,by,0), and (bxz,byz,bz) that represent a + * parallelepiped. Internally, the class stores particles in the box 0<x<bx, + * 0<y<by, 0<z<bz, and constructs periodic images of particles that displaced + * by the three periodicity vectors when they are necessary for the + * computation. The internal memory structure for this class is significantly + * different from the container_base class in order to handle the dynamic + * construction of these periodic images. + * + * The class is derived from the unitcell class, which encapsulates information + * about the domain geometry, and the voro_base class, which encapsulates + * information about the underlying computational grid. */ +class container_periodic_base : public unitcell, public voro_base { + public: + /** The lower y index (inclusive) of the primary domain within + * the block structure. */ + int ey; + /** The lower z index (inclusive) of the primary domain within + * the block structure. */ + int ez; + /** The upper y index (exclusive) of the primary domain within + * the block structure. */ + int wy; + /** The upper z index (exclusive) of the primary domain within + * the block structure. */ + int wz; + /** The total size of the block structure (including images) in + * the y direction. */ + int oy; + /** The total size of the block structure (including images) in + * the z direction. */ + int oz; + /** The total number of blocks. */ + int oxyz; + /** This array holds the numerical IDs of each particle in each + * computational box. */ + int **id; + /** A two dimensional array holding particle positions. For the + * derived container_poly class, this also holds particle + * radii. */ + double **p; + /** This array holds the number of particles within each + * computational box of the container. */ + int *co; + /** This array holds the maximum amount of particle memory for + * each computational box of the container. If the number of + * particles in a particular box ever approaches this limit, + * more is allocated using the add_particle_memory() function. + */ + int *mem; + /** An array holding information about periodic image + * construction at a given location. */ + char *img; + /** The initial amount of memory to allocate for particles + * for each block. */ + const int init_mem; + /** The amount of memory in the array structure for each + * particle. This is set to 3 when the basic class is + * initialized, so that the array holds (x,y,z) positions. If + * the container class is initialized as part of the derived + * class container_poly, then this is set to 4, to also hold + * the particle radii. */ + const int ps; + container_periodic_base(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_, + int nx_,int ny_,int nz_,int init_mem_,int ps); + ~container_periodic_base(); + /** Prints all particles in the container, including those that + * have been constructed in image blocks. */ + inline void print_all_particles() { + int ijk,q; + for(ijk=0;ijk<oxyz;ijk++) for(q=0;q<co[ijk];q++) + printf("%d %g %g %g\n",id[ijk][q],p[ijk][ps*q],p[ijk][ps*q+1],p[ijk][ps*q+2]); + } + void region_count(); + /** Initializes the Voronoi cell prior to a compute_cell + * operation for a specific particle being carried out by a + * voro_compute class. The cell is initialized to be the + * pre-computed unit Voronoi cell based on planes formed by + * periodic images of the particle. + * \param[in,out] c a reference to a voronoicell object. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within its block. + * \param[in] (ci,cj,ck) the coordinates of the block in the + * container coordinate system. + * \param[out] (i,j,k) the coordinates of the test block + * relative to the voro_compute + * coordinate system. + * \param[out] (x,y,z) the position of the particle. + * \param[out] disp a block displacement used internally by the + * compute_cell routine. + * \return False if the plane cuts applied by walls completely + * removed the cell, true otherwise. */ + template<class v_cell> + inline bool initialize_voronoicell(v_cell &c,int ijk,int q,int ci,int cj,int ck,int &i,int &j,int &k,double &x,double &y,double &z,int &disp) { + c=unit_voro; + double *pp=p[ijk]+ps*q; + x=*(pp++);y=*(pp++);z=*pp; + i=nx;j=ey;k=ez; + return true; + } + /** Initializes parameters for a find_voronoi_cell call within + * the voro_compute template. + * \param[in] (ci,cj,ck) the coordinates of the test block in + * the container coordinate system. + * \param[in] ijk the index of the test block + * \param[out] (i,j,k) the coordinates of the test block + * relative to the voro_compute + * coordinate system. + * \param[out] disp a block displacement used internally by the + * find_voronoi_cell routine (but not needed + * in this instance.) */ + inline void initialize_search(int ci,int cj,int ck,int ijk,int &i,int &j,int &k,int &disp) { + i=nx;j=ey;k=ez; + } + /** Returns the position of a particle currently being computed + * relative to the computational block that it is within. It is + * used to select the optimal worklist entry to use. + * \param[in] (x,y,z) the position of the particle. + * \param[in] (ci,cj,ck) the block that the particle is within. + * \param[out] (fx,fy,fz) the position relative to the block. + */ + inline void frac_pos(double x,double y,double z,double ci,double cj,double ck,double &fx,double &fy,double &fz) { + fx=x-boxx*ci; + fy=y-boxy*(cj-ey); + fz=z-boxz*(ck-ez); + } + /** Calculates the index of block in the container structure + * corresponding to given coordinates. + * \param[in] (ci,cj,ck) the coordinates of the original block + * in the current computation, relative + * to the container coordinate system. + * \param[in] (ei,ej,ek) the displacement of the current block + * from the original block. + * \param[in,out] (qx,qy,qz) the periodic displacement that + * must be added to the particles + * within the computed block. + * \param[in] disp a block displacement used internally by the + * find_voronoi_cell and compute_cell routines + * (but not needed in this instance.) + * \return The block index. */ + inline int region_index(int ci,int cj,int ck,int ei,int ej,int ek,double &qx,double &qy,double &qz,int &disp) { + int qi=ci+(ei-nx),qj=cj+(ej-ey),qk=ck+(ek-ez); + int iv(step_div(qi,nx));if(iv!=0) {qx=iv*bx;qi-=nx*iv;} else qx=0; + create_periodic_image(qi,qj,qk); + return qi+nx*(qj+oy*qk); + } + void create_all_images(); + void check_compartmentalized(); + protected: + void add_particle_memory(int i); + void put_locate_block(int &ijk,double &x,double &y,double &z); + void put_locate_block(int &ijk,double &x,double &y,double &z,int &ai,int &aj,int &ak); + /** Creates particles within an image block by copying them + * from the primary domain and shifting them. If the given + * block is aligned with the primary domain in the z-direction, + * the routine calls the simpler create_side_image routine + * where the image block may comprise of particles from up to + * two primary blocks. Otherwise is calls the more complex + * create_vertical_image where the image block may comprise of + * particles from up to four primary blocks. + * \param[in] (di,dj,dk) the coordinates of the image block to + * create. */ + inline void create_periodic_image(int di,int dj,int dk) { + if(di<0||di>=nx||dj<0||dj>=oy||dk<0||dk>=oz) + voro_fatal_error("Constructing periodic image for nonexistent point",VOROPP_INTERNAL_ERROR); + if(dk>=ez&&dk<wz) { + if(dj<ey||dj>=wy) create_side_image(di,dj,dk); + } else create_vertical_image(di,dj,dk); + } + void create_side_image(int di,int dj,int dk); + void create_vertical_image(int di,int dj,int dk); + void put_image(int reg,int fijk,int l,double dx,double dy,double dz); + inline void remap(int &ai,int &aj,int &ak,int &ci,int &cj,int &ck,double &x,double &y,double &z,int &ijk); +}; + +/** \brief Extension of the container_periodic_base class for computing regular + * Voronoi tessellations. + * + * This class is an extension of the container_periodic_base that has routines + * specifically for computing the regular Voronoi tessellation with no + * dependence on particle radii. */ +class container_periodic : public container_periodic_base, public radius_mono { + public: + container_periodic(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_, + int nx_,int ny_,int nz_,int init_mem_); + void clear(); + void put(int n,double x,double y,double z); + void put(int n,double x,double y,double z,int &ai,int &aj,int &ak); + void put(particle_order &vo,int n,double x,double y,double z); + void import(FILE *fp=stdin); + void import(particle_order &vo,FILE *fp=stdin); + /** Imports a list of particles from an open file stream into + * the container. Entries of four numbers (Particle ID, x + * position, y position, z position) are searched for. If the + * file cannot be successfully read, then the routine causes a + * fatal error. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(fp); + fclose(fp); + } + /** Imports a list of particles from an open file stream into + * the container. Entries of four numbers (Particle ID, x + * position, y position, z position) are searched for. In + * addition, the order in which particles are read is saved + * into an ordering class. If the file cannot be successfully + * read, then the routine causes a fatal error. + * \param[in,out] vo the ordering class to use. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(particle_order &vo,const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(vo,fp); + fclose(fp); + } + void compute_all_cells(); + double sum_cell_volumes(); + /** Dumps particle IDs and positions to a file. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+3*vl.q; + fprintf(fp,"%d %g %g %g\n",id[vl.ijk][vl.q],*pp,pp[1],pp[2]); + } while(vl.inc()); + } + /** Dumps all of the particle IDs and positions to a file. + * \param[in] fp a file handle to write to. */ + inline void draw_particles(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_particles(vl,fp); + } + /** Dumps all of the particle IDs and positions to a file. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_particles(fp); + fclose(fp); + } + /** Dumps particle positions in POV-Ray format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles_pov(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+3*vl.q; + fprintf(fp,"// id %d\nsphere{<%g,%g,%g>,s}\n", + id[vl.ijk][vl.q],*pp,pp[1],pp[2]); + } while(vl.inc()); + } + /** Dumps all particle positions in POV-Ray format. + * \param[in] fp a file handle to write to. */ + inline void draw_particles_pov(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_particles_pov(vl,fp); + } + /** Dumps all particle positions in POV-Ray format. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles_pov(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_particles_pov(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in gnuplot + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_gnuplot(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + pp=p[vl.ijk]+ps*vl.q; + c.draw_gnuplot(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Computes all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_gnuplot(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_cells_gnuplot(vl,fp); + } + /** Compute all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_gnuplot(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_cells_gnuplot(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_pov(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + fprintf(fp,"// cell %d\n",id[vl.ijk][vl.q]); + pp=p[vl.ijk]+ps*vl.q; + c.draw_pov(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_pov(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_cells_pov(vl,fp); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_pov(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_cells_pov(fp); + fclose(fp); + } + /** Computes the Voronoi cells and saves customized information + * about them. + * \param[in] vl the loop class to use. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void print_custom(c_loop &vl,const char *format,FILE *fp) { + int ijk,q;double *pp; + if(contains_neighbor(format)) { + voronoicell_neighbor c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],default_radius,fp); + } while(vl.inc()); + } else { + voronoicell c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],default_radius,fp); + } while(vl.inc()); + } + } + void print_custom(const char *format,FILE *fp=stdout); + void print_custom(const char *format,const char *filename); + bool find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid); + /** Computes the Voronoi cell for a particle currently being + * referenced by a loop class. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] vl the loop class to use. + * \return True if the cell was computed. If the cell cannot be + * computed because it was removed entirely for some reason, + * then the routine returns false. */ + template<class v_cell,class c_loop> + inline bool compute_cell(v_cell &c,c_loop &vl) { + return vc.compute_cell(c,vl.ijk,vl.q,vl.i,vl.j,vl.k); + } + /** Computes the Voronoi cell for given particle. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return True if the cell was computed. If the cell cannot be + * computed because it was removed entirely for some reason, + * then the routine returns false. */ + template<class v_cell> + inline bool compute_cell(v_cell &c,int ijk,int q) { + int k(ijk/(nx*oy)),ijkt(ijk-(nx*oy)*k),j(ijkt/nx),i(ijkt-j*nx); + return vc.compute_cell(c,ijk,q,i,j,k); + } + /** Computes the Voronoi cell for a ghost particle at a given + * location. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] (x,y,z) the location of the ghost particle. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell> + inline bool compute_ghost_cell(v_cell &c,double x,double y,double z) { + int ijk; + put_locate_block(ijk,x,y,z); + double *pp=p[ijk]+3*co[ijk]++; + *(pp++)=x;*(pp++)=y;*(pp++)=z; + bool q=compute_cell(c,ijk,co[ijk]-1); + co[ijk]--; + return q; + } + private: + voro_compute<container_periodic> vc; + friend class voro_compute<container_periodic>; +}; + +/** \brief Extension of the container_periodic_base class for computing radical + * Voronoi tessellations. + * + * This class is an extension of container_periodic_base that has routines + * specifically for computing the radical Voronoi tessellation that depends + * on the particle radii. */ +class container_periodic_poly : public container_periodic_base, public radius_poly { + public: + container_periodic_poly(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_, + int nx_,int ny_,int nz_,int init_mem_); + void clear(); + void put(int n,double x,double y,double z,double r); + void put(int n,double x,double y,double z,double r,int &ai,int &aj,int &ak); + void put(particle_order &vo,int n,double x,double y,double z,double r); + void import(FILE *fp=stdin); + void import(particle_order &vo,FILE *fp=stdin); + /** Imports a list of particles from an open file stream into + * the container_poly class. Entries of five numbers (Particle + * ID, x position, y position, z position, radius) are searched + * for. If the file cannot be successfully read, then the + * routine causes a fatal error. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(fp); + fclose(fp); + } + /** Imports a list of particles from an open file stream into + * the container_poly class. Entries of five numbers (Particle + * ID, x position, y position, z position, radius) are searched + * for. In addition, the order in which particles are read is + * saved into an ordering class. If the file cannot be + * successfully read, then the routine causes a fatal error. + * \param[in,out] vo the ordering class to use. + * \param[in] filename the name of the file to open and read + * from. */ + inline void import(particle_order &vo,const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(vo,fp); + fclose(fp); + } + void compute_all_cells(); + double sum_cell_volumes(); + /** Dumps particle IDs, positions and radii to a file. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+4*vl.q; + fprintf(fp,"%d %g %g %g %g\n",id[vl.ijk][vl.q],*pp,pp[1],pp[2],pp[3]); + } while(vl.inc()); + } + /** Dumps all of the particle IDs, positions and radii to a + * file. + * \param[in] fp a file handle to write to. */ + inline void draw_particles(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_particles(vl,fp); + } + /** Dumps all of the particle IDs, positions and radii to a + * file. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles(const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + draw_particles(fp); + fclose(fp); + } + /** Dumps particle positions in POV-Ray format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_particles_pov(c_loop &vl,FILE *fp) { + double *pp; + if(vl.start()) do { + pp=p[vl.ijk]+4*vl.q; + fprintf(fp,"// id %d\nsphere{<%g,%g,%g>,%g}\n", + id[vl.ijk][vl.q],*pp,pp[1],pp[2],pp[3]); + } while(vl.inc()); + } + /** Dumps all the particle positions in POV-Ray format. + * \param[in] fp a file handle to write to. */ + inline void draw_particles_pov(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_particles_pov(vl,fp); + } + /** Dumps all the particle positions in POV-Ray format. + * \param[in] filename the name of the file to write to. */ + inline void draw_particles_pov(const char *filename) { + FILE *fp(safe_fopen(filename,"w")); + draw_particles_pov(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in gnuplot + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_gnuplot(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + pp=p[vl.ijk]+ps*vl.q; + c.draw_gnuplot(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Compute all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_gnuplot(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_cells_gnuplot(vl,fp); + } + /** Compute all Voronoi cells and saves the output in gnuplot + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_gnuplot(const char *filename) { + FILE *fp(safe_fopen(filename,"w")); + draw_cells_gnuplot(fp); + fclose(fp); + } + /** Computes Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] vl the loop class to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void draw_cells_pov(c_loop &vl,FILE *fp) { + voronoicell c;double *pp; + if(vl.start()) do if(compute_cell(c,vl)) { + fprintf(fp,"// cell %d\n",id[vl.ijk][vl.q]); + pp=p[vl.ijk]+ps*vl.q; + c.draw_pov(*pp,pp[1],pp[2],fp); + } while(vl.inc()); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] fp a file handle to write to. */ + inline void draw_cells_pov(FILE *fp=stdout) { + c_loop_all_periodic vl(*this); + draw_cells_pov(vl,fp); + } + /** Computes all Voronoi cells and saves the output in POV-Ray + * format. + * \param[in] filename the name of the file to write to. */ + inline void draw_cells_pov(const char *filename) { + FILE *fp(safe_fopen(filename,"w")); + draw_cells_pov(fp); + fclose(fp); + } + /** Computes the Voronoi cells and saves customized information + * about them. + * \param[in] vl the loop class to use. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ + template<class c_loop> + void print_custom(c_loop &vl,const char *format,FILE *fp) { + int ijk,q;double *pp; + if(contains_neighbor(format)) { + voronoicell_neighbor c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],pp[3],fp); + } while(vl.inc()); + } else { + voronoicell c; + if(vl.start()) do if(compute_cell(c,vl)) { + ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q; + c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],pp[3],fp); + } while(vl.inc()); + } + } + /** Computes the Voronoi cell for a particle currently being + * referenced by a loop class. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] vl the loop class to use. + * \return True if the cell was computed. If the cell cannot be + * computed because it was removed entirely for some reason, + * then the routine returns false. */ + template<class v_cell,class c_loop> + inline bool compute_cell(v_cell &c,c_loop &vl) { + return vc.compute_cell(c,vl.ijk,vl.q,vl.i,vl.j,vl.k); + } + /** Computes the Voronoi cell for given particle. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return True if the cell was computed. If the cell cannot be + * computed because it was removed entirely for some reason, + * then the routine returns false. */ + template<class v_cell> + inline bool compute_cell(v_cell &c,int ijk,int q) { + int k(ijk/(nx*oy)),ijkt(ijk-(nx*oy)*k),j(ijkt/nx),i(ijkt-j*nx); + return vc.compute_cell(c,ijk,q,i,j,k); + } + /** Computes the Voronoi cell for a ghost particle at a given + * location. + * \param[out] c a Voronoi cell class in which to store the + * computed cell. + * \param[in] (x,y,z) the location of the ghost particle. + * \param[in] r the radius of the ghost particle. + * \return True if the cell was computed. If the cell cannot be + * computed, if it is removed entirely by a wall or boundary + * condition, then the routine returns false. */ + template<class v_cell> + inline bool compute_ghost_cell(v_cell &c,double x,double y,double z,double r) { + int ijk; + put_locate_block(ijk,x,y,z); + double *pp=p[ijk]+4*co[ijk]++,tm=max_radius; + *(pp++)=x;*(pp++)=y;*(pp++)=z;*pp=r; + if(r>max_radius) max_radius=r; + bool q=compute_cell(c,ijk,co[ijk]-1); + co[ijk]--;max_radius=tm; + return q; + } + void print_custom(const char *format,FILE *fp=stdout); + void print_custom(const char *format,const char *filename); + bool find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid); + private: + voro_compute<container_periodic_poly> vc; + friend class voro_compute<container_periodic_poly>; +}; + +} + +#endif diff --git a/contrib/voro++/include/pre_container.hh b/contrib/voro++/include/pre_container.hh new file mode 100644 index 0000000000000000000000000000000000000000..fefc01aca73ff5c63e803b74aa1214aa1ebeb1bf --- /dev/null +++ b/contrib/voro++/include/pre_container.hh @@ -0,0 +1,162 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file pre_container.hh + * \brief Header file for the pre_container and related classes. */ + +#ifndef VOROPP_PRE_CONTAINER_HH +#define VOROPP_PRE_CONTAINER_HH + +#include <cstdio> + +#include "c_loops.hh" +#include "container.hh" + +namespace voro { + +/** \brief A class for storing an arbitrary number of particles, prior to setting + * up a container geometry. + * + * The pre_container_base class can dynamically import and store an arbitrary + * number of particles. Once the particles have been read in, an appropriate + * container class can be set up with the optimal grid size, and the particles + * can be transferred. + * + * The pre_container_base class is not intended for direct use, but forms the + * base of the pre_container and pre_container_poly classes, that add routines + * depending on whether particle radii need to be tracked or not. */ +class pre_container_base { + public: + /** The minimum x coordinate of the container. */ + const double ax; + /** The maximum x coordinate of the container. */ + const double bx; + /** The minimum y coordinate of the container. */ + const double ay; + /** The maximum y coordinate of the container. */ + const double by; + /** The minimum z coordinate of the container. */ + const double az; + /** The maximum z coordinate of the container. */ + const double bz; + /** A boolean value that determines if the x coordinate in + * periodic or not. */ + const bool xperiodic; + /** A boolean value that determines if the y coordinate in + * periodic or not. */ + const bool yperiodic; + /** A boolean value that determines if the z coordinate in + * periodic or not. */ + const bool zperiodic; + void guess_optimal(int &nx,int &ny,int &nz); + pre_container_base(double ax_,double bx_,double ay_,double by_,double az_,double bz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int ps_); + ~pre_container_base(); + /** Calculates and returns the total number of particles stored + * within the class. + * \return The number of particles. */ + inline int total_particles() { + return (end_id-pre_id)*pre_container_chunk_size+(ch_id-*end_id); + } + protected: + /** The number of doubles associated with a single particle + * (three for the standard container, four when radius + * information is stored). */ + const int ps; + void new_chunk(); + void extend_chunk_index(); + /** The size of the chunk index. */ + int index_sz; + /** A pointer to the chunk index to store the integer particle + * IDs. */ + int **pre_id; + /** A pointer to the last allocated integer ID chunk. */ + int **end_id; + /** A pointer to the end of the integer ID chunk index, used to + * determine when the chunk index is full. */ + int **l_id; + /** A pointer to the next available slot on the current + * particle ID chunk. */ + int *ch_id; + /** A pointer to the end of the current integer chunk. */ + int *e_id; + /** A pointer to the chunk index to store the floating point + * information associated with particles. */ + double **pre_p; + /** A pointer to the last allocated chunk of floating point + * information. */ + double **end_p; + /** A pointer to the next available slot on the current + * floating point chunk. */ + double *ch_p; +}; + +/** \brief A class for storing an arbitrary number of particles without radius + * information, prior to setting up a container geometry. + * + * The pre_container class is an extension of the pre_container_base class for + * cases when no particle radius information is available. */ +class pre_container : public pre_container_base { + public: + /** The class constructor sets up the geometry of container, + * initializing the minimum and maximum coordinates in each + * direction. + * \param[in] (ax_,bx_) the minimum and maximum x coordinates. + * \param[in] (ay_,by_) the minimum and maximum y coordinates. + * \param[in] (az_,bz_) the minimum and maximum z coordinates. + * \param[in] (xperiodic_,yperiodic_,zperiodic_ ) flags setting whether the + * container is periodic in + * each coordinate direction. */ + pre_container(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + bool xperiodic_,bool yperiodic_,bool zperiodic_) + : pre_container_base(ax_,bx_,ay_,by_,az_,bz_,xperiodic_,yperiodic_,zperiodic_,3) {}; + void put(int n,double x,double y,double z); + void import(FILE *fp=stdin); + /** Imports particles from a file. + * \param[in] filename the name of the file to read from. */ + inline void import(const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(fp); + fclose(fp); + } + void setup(container &con); + void setup(particle_order &vo,container &con); +}; + +/** \brief A class for storing an arbitrary number of particles with radius + * information, prior to setting up a container geometry. + * + * The pre_container_poly class is an extension of the pre_container_base class + * for cases when particle radius information is available. */ +class pre_container_poly : public pre_container_base { + public: + /** The class constructor sets up the geometry of container, + * initializing the minimum and maximum coordinates in each + * direction. + * \param[in] (ax_,bx_) the minimum and maximum x coordinates. + * \param[in] (ay_,by_) the minimum and maximum y coordinates. + * \param[in] (az_,bz_) the minimum and maximum z coordinates. + * \param[in] (xperiodic_,yperiodic_,zperiodic_ ) flags setting whether the + * container is periodic in + * each coordinate direction. */ + pre_container_poly(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + bool xperiodic_,bool yperiodic_,bool zperiodic_) + : pre_container_base(ax_,bx_,ay_,by_,az_,bz_,xperiodic_,yperiodic_,zperiodic_,4) {}; + void put(int n,double x,double y,double z,double r); + void import(FILE *fp=stdin); + /** Imports particles from a file. + * \param[in] filename the name of the file to read from. */ + inline void import(const char* filename) { + FILE *fp=safe_fopen(filename,"r"); + import(fp); + fclose(fp); + } + void setup(container_poly &con); + void setup(particle_order &vo,container_poly &con); +}; + +} + +#endif diff --git a/contrib/voro++/include/rad_option.hh b/contrib/voro++/include/rad_option.hh new file mode 100644 index 0000000000000000000000000000000000000000..d946fa4be28f28ccd532c630fc34a0294c76cbc9 --- /dev/null +++ b/contrib/voro++/include/rad_option.hh @@ -0,0 +1,158 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file rad_option.hh + * \brief Header file for the classes encapsulating functionality for the + * regular and radical Voronoi tessellations. */ + +#ifndef VOROPP_RAD_OPTION_HH +#define VOROPP_RAD_OPTION_HH + +#include <cmath> + +namespace voro { + +/** \brief Class containing all of the routines that are specific to computing + * the regular Voronoi tessellation. + * + * The container and container_periodic classes are derived from this class, + * and during the Voronoi cell computation, these routines are used to create + * the regular Voronoi tessellation. */ +class radius_mono { + protected: + /** This is called prior to computing a Voronoi cell for a + * given particle to initialize any required constants. + * \param[in] ijk the block that the particle is within. + * \param[in] s the index of the particle within the block. */ + inline void r_init(int ijk,int s) {} + /** Sets a required constant to be used when carrying out a + * plane bounds check. */ + inline void r_prime(double rv) {} + /** Carries out a radius bounds check. + * \param[in] crs the radius squared to be tested. + * \param[in] mrs the current maximum distance to a Voronoi + * vertex multiplied by two. + * \return True if particles at this radius could not possibly + * cut the cell, false otherwise. */ + inline bool r_ctest(double crs,double mrs) {return crs>mrs;} + /** Scales a plane displacement during a plane bounds check. + * \param[in] lrs the plane displacement. + * \return The scaled value. */ + inline double r_cutoff(double lrs) {return lrs;} + /** Adds the maximum radius squared to a given value. + * \param[in] rs the value to consider. + * \return The value with the radius squared added. */ + inline double r_max_add(double rs) {return rs;} + /** Subtracts the radius squared of a particle from a given + * value. + * \param[in] rs the value to consider. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return The value with the radius squared subtracted. */ + inline double r_current_sub(double rs,int ijk,int q) {return rs;} + /** Scales a plane displacement prior to use in the plane cutting + * algorithm. + * \param[in] rs the initial plane displacement. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return The scaled plane displacement. */ + inline double r_scale(double rs,int ijk,int q) {return rs;} + /** Scales a plane displacement prior to use in the plane + * cutting algorithm, and also checks if it could possibly cut + * the cell. + * \param[in,out] rs the plane displacement to be scaled. + * \param[in] mrs the current maximum distance to a Voronoi + * vertex multiplied by two. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return True if the cell could possibly cut the cell, false + * otherwise. */ + inline bool r_scale_check(double &rs,double mrs,int ijk,int q) {return rs<mrs;} +}; + +/** \brief Class containing all of the routines that are specific to computing + * the radical Voronoi tessellation. + * + * The container_poly and container_periodic_poly classes are derived from this + * class, and during the Voronoi cell computation, these routines are used to + * create the radical Voronoi tessellation. */ +class radius_poly { + public: + /** A two-dimensional array holding particle positions and radii. */ + double **ppr; + /** The current maximum radius of any particle, used to + * determine when to cut off the radical Voronoi computation. + * */ + double max_radius; + /** The class constructor sets the maximum particle radius to + * be zero. */ + radius_poly() : max_radius(0) {} + protected: + /** This is called prior to computing a Voronoi cell for a + * given particle to initialize any required constants. + * \param[in] ijk the block that the particle is within. + * \param[in] s the index of the particle within the block. */ + inline void r_init(int ijk,int s) { + r_rad=ppr[ijk][4*s+3]*ppr[ijk][4*s+3]; + r_mul=r_rad-max_radius*max_radius; + } + /** Sets a required constant to be used when carrying out a + * plane bounds check. */ + inline void r_prime(double rv) {r_val=1+r_mul/rv;} + /** Carries out a radius bounds check. + * \param[in] crs the radius squared to be tested. + * \param[in] mrs the current maximum distance to a Voronoi + * vertex multiplied by two. + * \return True if particles at this radius could not possibly + * cut the cell, false otherwise. */ + inline bool r_ctest(double crs,double mrs) {return crs+r_mul>sqrt(mrs*crs);} + /** Scales a plane displacement during a plane bounds check. + * \param[in] lrs the plane displacement. + * \return The scaled value. */ + inline double r_cutoff(double lrs) {return lrs*r_val;} + /** Adds the maximum radius squared to a given value. + * \param[in] rs the value to consider. + * \return The value with the radius squared added. */ + inline double r_max_add(double rs) {return rs+max_radius*max_radius;} + /** Subtracts the radius squared of a particle from a given + * value. + * \param[in] rs the value to consider. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return The value with the radius squared subtracted. */ + inline double r_current_sub(double rs,int ijk,int q) { + return rs-ppr[ijk][4*q+3]*ppr[ijk][4*q+3]; + } + /** Scales a plane displacement prior to use in the plane cutting + * algorithm. + * \param[in] rs the initial plane displacement. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return The scaled plane displacement. */ + inline double r_scale(double rs,int ijk,int q) { + return rs+r_rad-ppr[ijk][4*q+3]*ppr[ijk][4*q+3]; + } + /** Scales a plane displacement prior to use in the plane + * cutting algorithm, and also checks if it could possibly cut + * the cell. + * \param[in,out] rs the plane displacement to be scaled. + * \param[in] mrs the current maximum distance to a Voronoi + * vertex multiplied by two. + * \param[in] ijk the block that the particle is within. + * \param[in] q the index of the particle within the block. + * \return True if the cell could possibly cut the cell, false + * otherwise. */ + inline bool r_scale_check(double &rs,double mrs,int ijk,int q) { + double trs=rs; + rs+=r_rad-ppr[ijk][4*q+3]*ppr[ijk][4*q+3]; + return rs<sqrt(mrs*trs); + } + private: + double r_rad,r_mul,r_val; +}; + +} +#endif diff --git a/contrib/voro++/include/unitcell.hh b/contrib/voro++/include/unitcell.hh new file mode 100644 index 0000000000000000000000000000000000000000..9cee93c1d83ab60ba8472a40ef8f024b534a03c7 --- /dev/null +++ b/contrib/voro++/include/unitcell.hh @@ -0,0 +1,79 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file unitcell.hh + * \brief Header file for the unitcell class. */ + +#ifndef VOROPP_UNITCELL_HH +#define VOROPP_UNITCELL_HH + +#include <vector> + +#include "config.hh" +#include "cell.hh" + +namespace voro { + +/** \brief Class for computation of the unit Voronoi cell associated with + * a 3D non-rectangular periodic domain. */ +class unitcell { + public: + /** The x coordinate of the first vector defining the periodic + * domain. */ + const double bx; + /** The x coordinate of the second vector defining the periodic + * domain. */ + const double bxy; + /** The y coordinate of the second vector defining the periodic + * domain. */ + const double by; + /** The x coordinate of the third vector defining the periodic + * domain. */ + const double bxz; + /** The y coordinate of the third vector defining the periodic + * domain. */ + const double byz; + /** The z coordinate of the third vector defining the periodic + * domain. */ + const double bz; + /** The computed unit Voronoi cell corresponding the given + * 3D non-rectangular periodic domain geometry. */ + voronoicell unit_voro; + unitcell(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_); + /** Draws an outline of the domain in Gnuplot format. + * \param[in] filename the filename to write to. */ + inline void draw_domain_gnuplot(const char* filename) { + FILE *fp(safe_fopen(filename,"w")); + draw_domain_gnuplot(fp); + fclose(fp); + } + void draw_domain_gnuplot(FILE *fp=stdout); + /** Draws an outline of the domain in Gnuplot format. + * \param[in] filename the filename to write to. */ + inline void draw_domain_pov(const char* filename) { + FILE *fp(safe_fopen(filename,"w")); + draw_domain_pov(fp); + fclose(fp); + } + void draw_domain_pov(FILE *fp=stdout); + bool intersects_image(double dx,double dy,double dz,double &vol); + void images(std::vector<int> &vi,std::vector<double> &vd); + protected: + /** The maximum y-coordinate that could possibly cut the + * computed unit Voronoi cell. */ + double max_uv_y; + /** The maximum z-coordinate that could possibly cut the + * computed unit Voronoi cell. */ + double max_uv_z; + private: + inline void unit_voro_apply(int i,int j,int k); + bool unit_voro_intersect(int l); + inline bool unit_voro_test(int i,int j,int k); +}; + +} + +#endif diff --git a/contrib/voro++/include/v_base.hh b/contrib/voro++/include/v_base.hh new file mode 100644 index 0000000000000000000000000000000000000000..0436a75d824389e789f352c7d0791eb275049c2b --- /dev/null +++ b/contrib/voro++/include/v_base.hh @@ -0,0 +1,88 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file v_base.hh + * \brief Header file for the base Voronoi container class. */ + +#ifndef VOROPP_V_BASE_HH +#define VOROPP_V_BASE_HH + +#include "worklist.hh" + +namespace voro { + +/** \brief Class containing data structures common across all particle container classes. + * + * This class contains constants and data structures that are common across all + * particle container classes. It contains constants setting the size of the + * underlying subgrid of blocks that forms the basis of the Voronoi cell + * computations. It also constructs bound tables that are used in the Voronoi + * cell computation, and contains a number of routines that are common across + * all container classes. */ +class voro_base { + public: + /** The number of blocks in the x direction. */ + const int nx; + /** The number of blocks in the y direction. */ + const int ny; + /** The number of blocks in the z direction. */ + const int nz; + /** A constant, set to the value of nx multiplied by ny, which + * is used in the routines that step through blocks in + * sequence. */ + const int nxy; + /** A constant, set to the value of nx*ny*nz, which is used in + * the routines that step through blocks in sequence. */ + const int nxyz; + /** The size of a computational block in the x direction. */ + const double boxx; + /** The size of a computational block in the y direction. */ + const double boxy; + /** The size of a computational block in the z direction. */ + const double boxz; + /** The inverse box length in the x direction. */ + const double xsp; + /** The inverse box length in the y direction. */ + const double ysp; + /** The inverse box length in the z direction. */ + const double zsp; + /** An array to hold the minimum distances associated with the + * worklists. This array is initialized during container + * construction, by the initialize_radii() routine. */ + double *mrad; + /** The pre-computed block worklists. */ + static const unsigned int wl[wl_seq_length*wl_hgridcu]; + bool contains_neighbor(const char* format); + voro_base(int nx_,int ny_,int nz_,double boxx_,double boxy_,double boxz_); + ~voro_base() {delete [] mrad;} + protected: + /** A custom int function that returns consistent stepping + * for negative numbers, so that (-1.5, -0.5, 0.5, 1.5) maps + * to (-2,-1,0,1). + * \param[in] a the number to consider. + * \return The value of the custom int operation. */ + inline int step_int(double a) {return a<0?int(a)-1:int(a);} + /** A custom modulo function that returns consistent stepping + * for negative numbers. For example, (-2,-1,0,1,2) step_mod 2 + * is (0,1,0,1,0). + * \param[in] (a,b) the input integers. + * \return The value of a modulo b, consistent for negative + * numbers. */ + inline int step_mod(int a,int b) {return a>=0?a%b:b-1-(b-1-a)%b;} + /** A custom integer division function that returns consistent + * stepping for negative numbers. For example, (-2,-1,0,1,2) + * step_div 2 is (-1,-1,0,0,1). + * \param[in] (a,b) the input integers. + * \return The value of a div b, consistent for negative + * numbers. */ + inline int step_div(int a,int b) {return a>=0?a/b:-1+(a+1)/b;} + private: + void compute_minimum(double &minr,double &xlo,double &xhi,double &ylo,double &yhi,double &zlo,double &zhi,int ti,int tj,int tk); +}; + +} + +#endif diff --git a/contrib/voro++/include/v_compute.hh b/contrib/voro++/include/v_compute.hh new file mode 100644 index 0000000000000000000000000000000000000000..03e58efb07dc26c0a69b6204edd5090390781ed6 --- /dev/null +++ b/contrib/voro++/include/v_compute.hh @@ -0,0 +1,149 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file v_compute.hh + * \brief Header file for the voro_compute template and related classes. */ + +#ifndef VOROPP_V_COMPUTE_HH +#define VOROPP_V_COMPUTE_HH + +#include "config.hh" +#include "worklist.hh" +#include "cell.hh" + +namespace voro { + +/** \brief Structure for holding information about a particle. + * + * This small structure holds information about a single particle, and is used + * by several of the routines in the voro_compute template for passing + * information by reference between functions. */ +struct particle_record { + /** The index of the block that the particle is within. */ + int ijk; + /** The number of particle within its block. */ + int l; + /** The x-index of the block. */ + int di; + /** The y-index of the block. */ + int dj; + /** The z-index of the block. */ + int dk; +}; + +/** \brief Template for carrying out Voronoi cell computations. */ +template <class c_class> +class voro_compute { + public: + /** A reference to the container class on which to carry out*/ + c_class &con; + /** The size of an internal computational block in the x + * direction. */ + const double boxx; + /** The size of an internal computational block in the y + * direction. */ + const double boxy; + /** The size of an internal computational block in the z + * direction. */ + const double boxz; + /** The inverse box length in the x direction, set to + * nx/(bx-ax). */ + const double xsp; + /** The inverse box length in the y direction, set to + * ny/(by-ay). */ + const double ysp; + /** The inverse box length in the z direction, set to + * nz/(bz-az). */ + const double zsp; + /** The number of boxes in the x direction for the searching mask. */ + const int hx; + /** The number of boxes in the y direction for the searching mask. */ + const int hy; + /** The number of boxes in the z direction for the searching mask. */ + const int hz; + /** A constant, set to the value of hx multiplied by hy, which + * is used in the routines which step through mask boxes in + * sequence. */ + const int hxy; + /** A constant, set to the value of hx*hy*hz, which is used in + * the routines which step through mask boxes in sequence. */ + const int hxyz; + /** The number of floating point entries to store for each + * particle. */ + const int ps; + /** This array holds the numerical IDs of each particle in each + * computational box. */ + int **id; + /** A two dimensional array holding particle positions. For the + * derived container_poly class, this also holds particle + * radii. */ + double **p; + /** An array holding the number of particles within each + * computational box of the container. */ + int *co; + voro_compute(c_class &con_,int hx_,int hy_,int hz_); + /** The class destructor frees the dynamically allocated memory + * for the mask and queue. */ + ~voro_compute() { + delete [] qu; + delete [] mask; + } + template<class v_cell> + bool compute_cell(v_cell &c,int ijk,int s,int ci,int cj,int ck); + void find_voronoi_cell(double x,double y,double z,int ci,int cj,int ck,int ijk,particle_record &w,double &mrs); + private: + /** A constant set to boxx*boxx+boxy*boxy+boxz*boxz, which is + * frequently used in the computation. */ + const double bxsq; + /** This sets the current value being used to mark tested blocks + * in the mask. */ + unsigned int mv; + /** The current size of the search list. */ + int qu_size; + /** A pointer to the array of worklists. */ + const unsigned int *wl; + /** An pointer to the array holding the minimum distances + * associated with the worklists. */ + double *mrad; + /** This array is used during the cell computation to determine + * which blocks have been considered. */ + unsigned int *mask; + /** An array is used to store the queue of blocks to test + * during the Voronoi cell computation. */ + int *qu; + /** A pointer to the end of the queue array, used to determine + * when the queue is full. */ + int *qu_l; + template<class v_cell> + bool corner_test(v_cell &c,double xl,double yl,double zl,double xh,double yh,double zh); + template<class v_cell> + inline bool edge_x_test(v_cell &c,double x0,double yl,double zl,double x1,double yh,double zh); + template<class v_cell> + inline bool edge_y_test(v_cell &c,double xl,double y0,double zl,double xh,double y1,double zh); + template<class v_cell> + inline bool edge_z_test(v_cell &c,double xl,double yl,double z0,double xh,double yh,double z1); + template<class v_cell> + inline bool face_x_test(v_cell &c,double xl,double y0,double z0,double y1,double z1); + template<class v_cell> + inline bool face_y_test(v_cell &c,double x0,double yl,double z0,double x1,double z1); + template<class v_cell> + inline bool face_z_test(v_cell &c,double x0,double y0,double zl,double x1,double y1); + bool compute_min_max_radius(int di,int dj,int dk,double fx,double fy,double fz,double gx,double gy,double gz,double& crs,double mrs); + bool compute_min_radius(int di,int dj,int dk,double fx,double fy,double fz,double mrs); + inline void add_to_mask(int ei,int ej,int ek,int *&qu_e); + inline void scan_bits_mask_add(unsigned int q,unsigned int *mijk,int ei,int ej,int ek,int *&qu_e); + inline void scan_all(int ijk,double x,double y,double z,int di,int dj,int dk,particle_record &w,double &mrs); + void add_list_memory(int*& qu_s,int*& qu_e); + /** Resets the mask in cases where the mask counter wraps + * around. */ + inline void reset_mask() { + for(unsigned int *mp(mask);mp<mask+hxyz;mp++) *mp=0; + } +}; + +} + +#endif diff --git a/contrib/voro++/include/voro++.hh b/contrib/voro++/include/voro++.hh new file mode 100644 index 0000000000000000000000000000000000000000..444f53700bed378b20119650f6a564797975ea55 --- /dev/null +++ b/contrib/voro++/include/voro++.hh @@ -0,0 +1,333 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file voro++.hh + * \brief A file that loads all of the Voro++ header files. */ + +/** \mainpage Voro++ class reference manual + * \section intro Introduction + * Voro++ is a software library for carrying out three-dimensional computations + * of the Voronoi tessellation. A distinguishing feature of the Voro++ library + * is that it carries out cell-based calculations, computing the Voronoi cell + * for each particle individually, rather than computing the Voronoi + * tessellation as a global network of vertices and edges. It is particularly + * well-suited for applications that rely on cell-based statistics, where + * features of Voronoi cells (eg. volume, centroid, number of faces) can be + * used to analyze a system of particles. + * + * Voro++ is written in C++ and can be built as a static library that can be + * linked to. This manual provides a reference for every function in the class + * structure. For a general overview of the program, see the Voro++ website at + * http://math.lbl.gov/voro++/ and in particular the example programs at + * http://math.lbl.gov/voro++/examples/ that demonstrate many of the library's + * features. + * + * \section class C++ class structure + * The code is structured around several C++ classes. The voronoicell_base + * class contains all of the routines for constructing a single Voronoi cell. + * It represents the cell as a collection of vertices that are connected by + * edges, and there are routines for initializing, making, and outputting the + * cell. The voronoicell_base class form the base of the voronoicell and + * voronoicell_neighbor classes, which add specialized routines depending on + * whether neighboring particle ID information for each face must be tracked or + * not. Collectively, these classes are referred to as "voronoicell classes" + * within the documentation. + * + * There is a hierarchy of classes that represent three-dimensional particle + * systems. All of these are derived from the voro_base class, which contains + * constants that divide a three-dimensional system into a rectangular grid of + * equally-sized rectangular blocks; this grid is used for computational + * efficiency during the Voronoi calculations. + * + * The container_base, container, and container_poly are then derived from the + * voro_base class to represent a particle system in a specific + * three-dimensional rectangular box using both periodic and non-periodic + * boundary conditions. In addition, the container_periodic_base, + * container_periodic, and container_periodic_poly classes represent + * a particle system in a three-dimensional non-orthogonal periodic domain, + * defined by three periodicity vectors that represent a parallelepiped. + * Collectively, these classes are referred to as "container classes" within + * the documentation. + * + * The voro_compute template encapsulates all of the routines for computing + * Voronoi cells. Each container class has a voro_compute template within + * it, that accesses the container's particle system, and computes the Voronoi + * cells. + * + * There are several wall classes that can be used to apply certain boundary + * conditions using additional plane cuts during the Voronoi cell compution. + * The code also contains a number of small loop classes, c_loop_all, + * c_loop_subset, c_loop_all_periodic, and c_loop_order that can be used to + * iterate over a certain subset of particles in a container. The latter class + * makes use of a special particle_order class that stores a specific order of + * particles within the container. The library also contains the classes + * pre_container_base, pre_container, and pre_container_poly, that can be used + * as temporary storage when importing data of unknown size. + * + * \section voronoicell The voronoicell classes + * The voronoicell class represents a single Voronoi cell as a convex + * polyhedron, with a set of vertices that are connected by edges. The class + * contains a variety of functions that can be used to compute and output the + * Voronoi cell corresponding to a particular particle. The command init() + * can be used to initialize a cell as a large rectangular box. The Voronoi cell + * can then be computed by repeatedly cutting it with planes that correspond to + * the perpendicular bisectors between that particle and its neighbors. + * + * This is achieved by using the plane() routine, which will recompute the + * cell's vertices and edges after cutting it with a single plane. This is the + * key routine in voronoicell class. It begins by exploiting the convexity + * of the underlying cell, tracing between edges to work out if the cell + * intersects the cutting plane. If it does not intersect, then the routine + * immediately exits. Otherwise, it finds an edge or vertex that intersects + * the plane, and from there, traces out a new face on the cell, recomputing + * the edge and vertex structure accordingly. + * + * Once the cell is computed, there are many routines for computing features of + * the the Voronoi cell, such as its volume, surface area, or centroid. There + * are also many routines for outputting features of the Voronoi cell, or + * writing its shape in formats that can be read by Gnuplot or POV-Ray. + * + * \subsection internal Internal data representation + * The voronoicell class has a public member p representing the + * number of vertices. The polyhedral structure of the cell is stored + * in the following arrays: + * + * - pts: a one-dimensional array of floating point numbers, that represent the + * position vectors x_0, x_1, ..., x_{p-1} of the polyhedron vertices. + * - nu: the order of each vertex n_0, n_1, ..., n_{p-1}, corresponding to + * the number of other vertices to which each is connected. + * - ed: a two-dimensional table of edges and relations. For the ith vertex, + * ed[i] has 2n_i+1 elements. The first n_i elements are the edges e(j,i), + * where e(j,i) is the jth neighbor of vertex i. The edges are ordered + * according to a right-hand rule with respect to an outward-pointing normal. + * The next n_i elements are the relations l(j,i) which satisfy the property + * e(l(j,i),e(j,i)) = i. The final element of the ed[i] list is a back + * pointer used in memory allocation. + * + * In a very large number of cases, the values of n_i will be 3. This is because + * the only way that a higher-order vertex can be created in the plane() + * routine is if the cutting plane perfectly intersects an existing vertex. For + * random particle arrangements with position vectors specified to double + * precision this should happen very rarely. A preliminary version of this code + * was quite successful with only making use of vertices of order 3. However, + * when calculating millions of cells, it was found that this approach is not + * robust, since a single floating point error can invalidate the computation. + * This can also be a problem for cases featuring crystalline arrangements of + * particles where the corresponding Voronoi cells may have high-order vertices + * by construction. + * + * Because of this, Voro++ takes the approach that it if an existing vertex is + * within a small numerical tolerance of the cutting plane, it is treated as + * being exactly on the plane, and the polyhedral topology is recomputed + * accordingly. However, while this improves robustness, it also adds the + * complexity that n_i may no longer always be 3. This causes memory management + * to be significantly more complicated, as different vertices require a + * different number of elements in the ed[][] array. To accommodate this, the + * voronoicell class allocated edge memory in a different array called mep[][], + * in such a way that all vertices of order k are held in mep[k]. If vertex + * i has order k, then ed[i] points to memory within mep[k]. The array ed[][] + * is never directly initialized as a two-dimensional array itself, but points + * at allocations within mep[][]. To the user, it appears as though each row of + * ed[][] has a different number of elements. When vertices are added or + * deleted, care must be taken to reorder and reassign elements in these + * arrays. + * + * During the plane() routine, the code traces around the vertices of the cell, + * and adds new vertices along edges which intersect the cutting plane to + * create a new face. The values of l(j,i) are used in this computation, as + * when the code is traversing from one vertex on the cell to another, this + * information allows the code to immediately work out which edge of a vertex + * points back to the one it came from. As new vertices are created, the l(j,i) + * are also updated to ensure consistency. To ensure robustness, the plane + * cutting algorithm should work with any possible combination of vertices + * which are inside, outside, or exactly on the cutting plane. + * + * Vertices exactly on the cutting plane create some additional computational + * difficulties. If there are two marginal vertices connected by an existing + * edge, then it would be possible for duplicate edges to be created between + * those two vertices, if the plane routine traces along both sides of this + * edge while constructing the new face. The code recognizes these cases and + * prevents the double edge from being formed. Another possibility is the + * formation of vertices of order two or one. At the end of the plane cutting + * routine, the code checks to see if any of these are present, removing the + * order one vertices by just deleting them, and removing the order two + * vertices by connecting the two neighbors of each vertex together. It is + * possible that the removal of a single low-order vertex could result in the + * creation of additional low-order vertices, so the process is applied + * recursively until no more are left. + * + * \section container The container classes + * There are four container classes available for general usage: container, + * container_poly, container_periodic, and container_periodic_poly. Each of + * these represent a system of particles in a specific three-dimensional + * geometry. They contain routines for importing particles from a text file, + * and adding particles individually. They also contain a large number of + * analyzing and outputting the particle system. Internally, the routines that + * compute Voronoi cells do so by making use of the voro_compute template. + * Each container class contains routines that tell the voro_compute template + * about the specific geometry of this container. + * + * \section voro_compute The voro_compute template + * The voro_compute template encapsulates the routines for carrying out the + * Voronoi cell computations. It contains data structures suchs as a mask and a + * queue that are used in the computations. The voro_compute template is + * associated with a specific container class, and during the computation, it + * calls routines in the container class to access the particle positions that + * are stored there. + * + * The key routine in this class is compute_cell(), which makes use of a + * voronoicell class to construct a Voronoi cell for a specific particle in the + * container. The basic approach that this function takes is to repeatedly cut + * the Voronoi cell by planes corresponding neighboring particles, and stop + * when it recognizes that all the remaining particles in the container are too + * far away to possibly influence cell's shape. The code makes use of two + * possible methods for working out when a cell computation is complete: + * + * - Radius test: if the maximum distance of a Voronoi cell + * vertex from the cell center is R, then no particles more than a distance + * 2R away can possibly influence the cell. This a very fast computation to + * do, but it has no directionality: if the cell extends a long way in one + * direction then particles a long distance in other directions will still + * need to be tested. + * - Region test: it is possible to test whether a specific region can + * possibly influence the cell by applying a series of plane tests at the + * point on the region which is closest to the Voronoi cell center. This is a + * slower computation to do, but it has directionality. + * + * Another useful observation is that the regions that need to be tested are + * simply connected, meaning that if a particular region does not need to be + * tested, then neighboring regions which are further away do not need to be + * tested. + * + * For maximum efficiency, it was found that a hybrid approach making use of + * both of the above tests worked well in practice. Radius tests work well for + * the first few blocks, but switching to region tests after then prevent the + * code from becoming extremely slow, due to testing over very large spherical + * shells of particles. The compute_cell() routine therefore takes the + * following approach: + * + * - Initialize the voronoicell class to fill the entire computational domain. + * - Cut the cell by any wall objects that have been added to the container. + * - Apply plane cuts to the cell corresponding to the other particles which + * are within the current particle's region. + * - Test over a pre-computed worklist of neighboring regions, that have been + * ordered according to the minimum distance away from the particle's + * position. Apply radius tests after every few regions to see if the + * calculation can terminate. + * - If the code reaches the end of the worklist, add all the neighboring + * regions to a new list. + * - Carry out a region test on the first item of the list. If the region needs + * to be tested, apply the plane() routine for all of its particles, and then + * add any neighboring regions to the end of the list that need to be tested. + * Continue until the list has no elements left. + * + * The compute_cell() routine forms the basis of many other routines, such as + * store_cell_volumes() and draw_cells_gnuplot() that can be used to calculate + * and draw the cells in a container. + * + * \section walls Wall computation + * Wall computations are handled by making use of a pure virtual wall class. + * Specific wall types are derived from this class, and require the + * specification of two routines: point_inside() that tests to see if a point + * is inside a wall or not, and cut_cell() that cuts a cell according to the + * wall's position. The walls can be added to the container using the + * add_wall() command, and these are called each time a compute_cell() command + * is carried out. At present, wall types for planes, spheres, cylinders, and + * cones are provided, although custom walls can be added by creating new + * classes derived from the pure virtual class. Currently all wall types + * approximate the wall surface with a single plane, which produces some small + * errors, but generally gives good results for dense particle packings in + * direct contact with a wall surface. It would be possible to create more + * accurate walls by making cut_cell() routines that approximate the curved + * surface with multiple plane cuts. + * + * The wall objects can used for periodic calculations, although to obtain + * valid results, the walls should also be periodic as well. For example, in a + * domain that is periodic in the x direction, a cylinder aligned along the x + * axis could be added. At present, the interior of all wall objects are convex + * domains, and consequently any superposition of them will be a convex domain + * also. Carrying out computations in non-convex domains poses some problems, + * since this could theoretically lead to non-convex Voronoi cells, which the + * internal data representation of the voronoicell class does not support. For + * non-convex cases where the wall surfaces feature just a small amount of + * negative curvature (eg. a torus) approximating the curved surface with a + * single plane cut may give an acceptable level of accuracy. For non-convex + * cases that feature internal angles, the best strategy may be to decompose + * the domain into several convex subdomains, carry out a calculation in each, + * and then add the results together. The voronoicell class cannot be easily + * modified to handle non-convex cells as this would fundamentally alter the + * algorithms that it uses, and cases could arise where a single plane cut + * could create several new faces as opposed to just one. + * + * \section loops Loop classes + * The container classes have a number of simple routines for calculating + * Voronoi cells for all particles within them. However, in some situations it + * is desirable to iterate over a specific subset of particles. This can be + * achieved with the c_loop classes that are all derived from the c_loop_base + * class. Each class can iterate over a specific subset of particles in a + * container. There are three loop classes for use with the container and + * container_poly classes: + * + * - c_loop_all will loop over all of the particles in a container. + * - c_loop_subset will loop over a subset of particles in a container that lie + * within some geometrical region. It can loop over particles in a + * rectangular box, particles in a sphere, or particles that lie within + * specific internal computational blocks. + * - c_loop_order will loop over a specific list of particles that were + * previously stored in a particle_order class. + * + * Several of the key routines within the container classes (such as + * draw_cells_gnuplot and print_custom) have versions where they can be passed + * a loop class to use. Loop classes can also be used directly and there are + * some examples on the library website that demonstrate this. It is also + * possible to write custom loop classes. + * + * In addition to the loop classes mentioned above, there is also a + * c_loop_all_periodic class, that is specifically for use with the + * container_periodic and container_periodic_poly classes. Since the data + * structures of these containers differ considerably, it requires a different + * loop class that is not interoperable with the others. + * + * \section pre_container The pre_container classes + * Voro++ makes use of internal computational grid of blocks that are used to + * configure the code for maximum efficiency. As discussed on the library + * website, the best performance is achieved for around 5 particles per block, + * with anything in the range from 3 to 12 giving good performance. Usually + * the size of the grid can be chosen by ensuring that the number of blocks is + * equal to the number of particles divided by 5. + * + * However, this can be difficult to choose in cases when the number of + * particles is not known a priori, and in thes cases the pre_container classes + * can be used. They can import an arbitrary number of particle positions from + * a file, dynamically allocating memory in chunks as necessary. Once particles + * are imported, they can guess an optimal block arrangement to use for the + * container class, and then transfer the particles to the container. By + * default, this procedure is used by the command-line utility to enable it to + * work well with arbitrary sizes of input data. + * + * The pre_container class can be used when no particle radius information is + * available, and the pre_container_poly class can be used when radius + * information is available. At present, the pre_container classes can only be + * used with the container and container_poly classes. They do not support + * the container_periodic and container_periodic_poly classes. */ + +#ifndef VOROPP_HH +#define VOROPP_HH + +#include "config.hh" +#include "common.hh" +#include "cell.hh" +#include "v_base.hh" +#include "rad_option.hh" +#include "container.hh" +#include "unitcell.hh" +#include "container_prd.hh" +#include "pre_container.hh" +#include "v_compute.hh" +#include "c_loops.hh" +#include "wall.hh" + +#endif diff --git a/contrib/voro++/include/wall.hh b/contrib/voro++/include/wall.hh new file mode 100644 index 0000000000000000000000000000000000000000..6db0c5a2e5f11af56ece61d40db6dfd5e8d7c4ab --- /dev/null +++ b/contrib/voro++/include/wall.hh @@ -0,0 +1,119 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file wall.hh + * \brief Header file for the derived wall classes. */ + +#ifndef VOROPP_WALL_HH +#define VOROPP_WALL_HH + +#include "cell.hh" +#include "container.hh" + +namespace voro { + +/** \brief A class representing a spherical wall object. + * + * This class represents a spherical wall object. */ +struct wall_sphere : public wall { + public: + /** Constructs a spherical wall object. + * \param[in] w_id_ an ID number to associate with the wall for + * neighbor tracking. + * \param[in] (xc_,yc_,zc_) a position vector for the sphere's + * center. + * \param[in] rc_ the radius of the sphere. */ + wall_sphere(double xc_,double yc_,double zc_,double rc_,int w_id_=-99) + : w_id(w_id_), xc(xc_), yc(yc_), zc(zc_), rc(rc_) {} + bool point_inside(double x,double y,double z); + template<class v_cell> + bool cut_cell_base(v_cell &c,double x,double y,double z); + bool cut_cell(voronoicell &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + bool cut_cell(voronoicell_neighbor &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + private: + const int w_id; + const double xc,yc,zc,rc; +}; + +/** \brief A class representing a plane wall object. + * + * This class represents a single plane wall object. */ +struct wall_plane : public wall { + public: + /** Constructs a plane wall object. + * \param[in] (xc_,yc_,zc_) a normal vector to the plane. + * \param[in] ac_ a displacement along the normal vector. + * \param[in] w_id_ an ID number to associate with the wall for + * neighbor tracking. */ + wall_plane(double xc_,double yc_,double zc_,double ac_,int w_id_=-99) + : w_id(w_id_), xc(xc_), yc(yc_), zc(zc_), ac(ac_) {} + bool point_inside(double x,double y,double z); + template<class v_cell> + bool cut_cell_base(v_cell &c,double x,double y,double z); + bool cut_cell(voronoicell &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + bool cut_cell(voronoicell_neighbor &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + private: + const int w_id; + const double xc,yc,zc,ac; +}; + +/** \brief A class representing a cylindrical wall object. + * + * This class represents a open cylinder wall object. */ +struct wall_cylinder : public wall { + public: + /** Constructs a cylinder wall object. + * \param[in] (xc_,yc_,zc_) a point on the axis of the + * cylinder. + * \param[in] (xa_,ya_,za_) a vector pointing along the + * direction of the cylinder. + * \param[in] rc_ the radius of the cylinder + * \param[in] w_id_ an ID number to associate with the wall for + * neighbor tracking. */ + wall_cylinder(double xc_,double yc_,double zc_,double xa_,double ya_,double za_,double rc_,int w_id_=-99) + : w_id(w_id_), xc(xc_), yc(yc_), zc(zc_), xa(xa_), ya(ya_), za(za_), + asi(1/(xa_*xa_+ya_*ya_+za_*za_)), rc(rc_) {} + bool point_inside(double x,double y,double z); + template<class v_cell> + bool cut_cell_base(v_cell &c,double x,double y,double z); + bool cut_cell(voronoicell &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + bool cut_cell(voronoicell_neighbor &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + private: + const int w_id; + const double xc,yc,zc,xa,ya,za,asi,rc; +}; + + +/** \brief A class representing a conical wall object. + * + * This class represents a cone wall object. */ +struct wall_cone : public wall { + public: + /** Constructs a cone wall object. + * \param[in] (xc_,yc_,zc_) the apex of the cone. + * \param[in] (xa_,ya_,za_) a vector pointing along the axis of + * the cone. + * \param[in] ang the angle (in radians) of the cone, measured + * from the axis. + * \param[in] w_id_ an ID number to associate with the wall for + * neighbor tracking. */ + wall_cone(double xc_,double yc_,double zc_,double xa_,double ya_,double za_,double ang,int w_id_=-99) + : w_id(w_id_), xc(xc_), yc(yc_), zc(zc_), xa(xa_), ya(ya_), za(za_), + asi(1/(xa_*xa_+ya_*ya_+za_*za_)), + gra(tan(ang)), sang(sin(ang)), cang(cos(ang)) {} + bool point_inside(double x,double y,double z); + template<class v_cell> + bool cut_cell_base(v_cell &c,double x,double y,double z); + bool cut_cell(voronoicell &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + bool cut_cell(voronoicell_neighbor &c,double x,double y,double z) {return cut_cell_base(c,x,y,z);} + private: + const int w_id; + const double xc,yc,zc,xa,ya,za,asi,gra,sang,cang; +}; + +} + +#endif diff --git a/contrib/voro++/include/worklist.hh b/contrib/voro++/include/worklist.hh new file mode 100644 index 0000000000000000000000000000000000000000..878cf2cfb122562d15797169c02bad2cb542cf92 --- /dev/null +++ b/contrib/voro++/include/worklist.hh @@ -0,0 +1,32 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file worklist.hh + * \brief Header file for setting constants used in the block worklists that are + * used during cell computation. + * + * This file is automatically generated by worklist_gen.pl and it is not + * intended to be edited by hand. */ + +#ifndef VOROPP_WORKLIST_HH +#define VOROPP_WORKLIST_HH + +namespace voro { + +/** Each region is divided into a grid of subregions, and a worklist is +# constructed for each. This parameter sets is set to half the number of +# subregions that the block is divided into. */ +const int wl_hgrid=4; +/** The number of subregions that a block is subdivided into, which is twice +the value of hgrid. */ +const int wl_fgrid=8; +/** The total number of worklists, set to the cube of hgrid. */ +const int wl_hgridcu=64; +/** The number of elements in each worklist. */ +const int wl_seq_length=64; + +} +#endif diff --git a/contrib/voro++/src/CMakeLists.txt b/contrib/voro++/src/CMakeLists.txt new file mode 100644 index 0000000000000000000000000000000000000000..8f4636f40af88b0fe2b8cb4fccc8cb3a31e78b53 --- /dev/null +++ b/contrib/voro++/src/CMakeLists.txt @@ -0,0 +1,12 @@ +set (MODULE_NAME voro) + +# Get all compilation units. +#file (GLOB ${MODULE_NAME}_SRCS *.cc) +file (GLOB ${MODULE_NAME}_SRCS voro++.cc) + +# Create the library. +add_library (${MODULE_NAME} ${${MODULE_NAME}_SRCS}) + +install (TARGETS ${MODULE_NAME} + ARCHIVE DESTINATION lib + LIBRARY DESTINATION lib) diff --git a/contrib/voro++/src/c_loops.cc b/contrib/voro++/src/c_loops.cc new file mode 100644 index 0000000000000000000000000000000000000000..391215211de5e15c798a1296ee3bda3b88aedfca --- /dev/null +++ b/contrib/voro++/src/c_loops.cc @@ -0,0 +1,150 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file c_loops.cc + * \brief Function implementations for the loop classes. */ + +#include "c_loops.hh" + +namespace voro { + +/** Initializes a c_loop_subset object to scan over all particles within a + * given sphere. + * \param[in] (vx,vy,vz) the position vector of the center of the sphere. + * \param[in] r the radius of the sphere. + * \param[in] bounds_test whether to do detailed bounds checking. If this is + * false then the class will loop over all particles in + * blocks that overlap the given sphere. If it is true, + * the particle will only loop over the particles which + * actually lie within the sphere. + * \return True if there is any valid point to loop over, false otherwise. */ +void c_loop_subset::setup_sphere(double vx,double vy,double vz,double r,bool bounds_test) { + if(bounds_test) {mode=sphere;v0=vx;v1=vy;v2=vz;v3=r*r;} else mode=no_check; + ai=step_int((vx-ax-r)*xsp); + bi=step_int((vx-ax+r)*xsp); + aj=step_int((vy-ay-r)*ysp); + bj=step_int((vy-ay+r)*ysp); + ak=step_int((vz-az-r)*zsp); + bk=step_int((vz-az+r)*zsp); + setup_common(); +} + +/** Initializes the class to loop over all particles in a rectangular subgrid + * of blocks. + * \param[in] (ai_,bi_) the subgrid range in the x-direction, inclusive of both + * ends. + * \param[in] (aj_,bj_) the subgrid range in the y-direction, inclusive of both + * ends. + * \param[in] (ak_,bk_) the subgrid range in the z-direction, inclusive of both + * ends. + * \return True if there is any valid point to loop over, false otherwise. */ +void c_loop_subset::setup_intbox(int ai_,int bi_,int aj_,int bj_,int ak_,int bk_) { + ai=ai_;bi=bi_;aj=aj_;bj=bj_;ak=ak_;bk=bk_; + mode=no_check; + setup_common(); +} + +/** Sets up all of the common constants used for the loop. + * \return True if there is any valid point to loop over, false otherwise. */ +void c_loop_subset::setup_common() { + if(!xperiodic) { + if(ai<0) {ai=0;if(bi<0) bi=0;} + if(bi>=nx) {bi=nx-1;if(ai>=nx) ai=nx-1;} + } + if(!yperiodic) { + if(aj<0) {aj=0;if(bj<0) bj=0;} + if(bj>=ny) {bj=ny-1;if(aj>=ny) aj=ny-1;} + } + if(!zperiodic) { + if(ak<0) {ak=0;if(bk<0) bk=0;} + if(bk>=nz) {bk=nz-1;if(ak>=nz) ak=nz-1;} + } + ci=ai;cj=aj;ck=ak; + di=i=step_mod(ci,nx);apx=px=step_div(ci,nx)*sx; + dj=j=step_mod(cj,ny);apy=py=step_div(cj,ny)*sy; + dk=k=step_mod(ck,nz);apz=pz=step_div(ck,nz)*sz; + inc1=di-step_mod(bi,nx); + inc2=nx*(ny+dj-step_mod(bj,ny))+inc1; + inc1+=nx; + ijk=di+nx*(dj+ny*dk); + q=0; +} + +/** Starts the loop by finding the first particle within the container to + * consider. + * \return True if there is any particle to consider, false otherwise. */ +bool c_loop_subset::start() { + while(co[ijk]==0) {if(!next_block()) return false;} + while(mode!=no_check&&out_of_bounds()) { + q++; + while(q>=co[ijk]) {q=0;if(!next_block()) return false;} + } + return true; +} + +/** Initializes the class to loop over all particles in a rectangular box. + * \param[in] (xmin,xmax) the minimum and maximum x coordinates of the box. + * \param[in] (ymin,ymax) the minimum and maximum y coordinates of the box. + * \param[in] (zmin,zmax) the minimum and maximum z coordinates of the box. + * \param[in] bounds_test whether to do detailed bounds checking. If this is + * false then the class will loop over all particles in + * blocks that overlap the given box. If it is true, the + * particle will only loop over the particles which + * actually lie within the box. + * \return True if there is any valid point to loop over, false otherwise. */ +void c_loop_subset::setup_box(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax,bool bounds_test) { + if(bounds_test) {mode=box;v0=xmin;v1=xmax;v2=ymin;v3=ymax;v4=zmin;v5=zmax;} else mode=no_check; + ai=step_int((xmin-ax)*xsp); + bi=step_int((xmax-ax)*xsp); + aj=step_int((ymin-ay)*ysp); + bj=step_int((ymax-ay)*ysp); + ak=step_int((zmin-az)*zsp); + bk=step_int((zmax-az)*zsp); + setup_common(); +} + +/** Computes whether the current point is out of bounds, relative to the + * current loop setup. + * \return True if the point is out of bounds, false otherwise. */ +bool c_loop_subset::out_of_bounds() { + double *pp=p[ijk]+ps*q; + if(mode==sphere) { + double fx(*pp+px-v0),fy(pp[1]+py-v1),fz(pp[2]+pz-v2); + return fx*fx+fy*fy+fz*fz>v3; + } else { + double f(*pp+px);if(f<v0||f>v1) return true; + f=pp[1]+py;if(f<v2||f>v3) return true; + f=pp[2]+pz;return f<v4||f>v5; + } +} + +/** Returns the next block to be tested in a loop, and updates the periodicity + * vector if necessary. */ +bool c_loop_subset::next_block() { + if(i<bi) { + i++; + if(ci<nx-1) {ci++;ijk++;} else {ci=0;ijk+=1-nx;px+=sx;} + return true; + } else if(j<bj) { + i=ai;ci=di;px=apx;j++; + if(cj<ny-1) {cj++;ijk+=inc1;} else {cj=0;ijk+=inc1-nxy;py+=sy;} + return true; + } else if(k<bk) { + i=ai;ci=di;j=aj;cj=dj;px=apx;py=apy;k++; + if(ck<nz-1) {ck++;ijk+=inc2;} else {ck=0;ijk+=inc2-nxyz;pz+=sz;} + return true; + } else return false; +} + +/** Extends the memory available for storing the ordering. */ +void particle_order::add_ordering_memory() { + int *no=new int[size<<2],*nop=no,*opp=o; + while(opp<op) *(nop++)=*(opp++); + delete [] o; + size<<=1;o=no;op=nop; +} + +} diff --git a/contrib/voro++/src/cell.cc b/contrib/voro++/src/cell.cc new file mode 100644 index 0000000000000000000000000000000000000000..5c825ac3e67814f8be76dbc129c7e0c24449ec12 --- /dev/null +++ b/contrib/voro++/src/cell.cc @@ -0,0 +1,2252 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file cell.cc + * \brief Function implementations for the voronoicell and related classes. */ + +#include <cmath> +#include <cstring> + +#include "config.hh" +#include "common.hh" +#include "cell.hh" + +namespace voro { + +/** Constructs a Voronoi cell and sets up the initial memory. */ +voronoicell_base::voronoicell_base() : + current_vertices(init_vertices), current_vertex_order(init_vertex_order), + current_delete_size(init_delete_size), current_delete2_size(init_delete2_size), + ed(new int*[current_vertices]), nu(new int[current_vertices]), + pts(new double[3*current_vertices]), mem(new int[current_vertex_order]), + mec(new int[current_vertex_order]), mep(new int*[current_vertex_order]), + ds(new int[current_delete_size]), stacke(ds+current_delete_size), + ds2(new int[current_delete2_size]), stacke2(ds2+current_delete_size), + current_marginal(init_marginal), marg(new int[current_marginal]) { + int i; + for(i=0;i<3;i++) { + mem[i]=init_n_vertices;mec[i]=0; + mep[i]=new int[init_n_vertices*((i<<1)+1)]; + } + mem[3]=init_3_vertices;mec[3]=0; + mep[3]=new int[init_3_vertices*7]; + for(i=4;i<current_vertex_order;i++) { + mem[i]=init_n_vertices;mec[i]=0; + mep[i]=new int[init_n_vertices*((i<<1)+1)]; + } +} + +/** The voronoicell destructor deallocates all the dynamic memory. */ +voronoicell_base::~voronoicell_base() { + for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mep[i]; + delete [] marg; + delete [] ds2;delete [] ds; + delete [] mep;delete [] mec; + delete [] mem;delete [] pts; + delete [] nu;delete [] ed; +} + +/** Ensures that enough memory is allocated prior to carrying out a copy. + * \param[in] vc a reference to the specialized version of the calling class. + * \param[in] vb a pointered to the class to be copied. */ +template<class vc_class> +void voronoicell_base::check_memory_for_copy(vc_class &vc,voronoicell_base* vb) { + while(current_vertex_order<vb->current_vertex_order) add_memory_vorder(vc); + for(int i=0;i<current_vertex_order;i++) while(mem[i]<vb->mec[i]) add_memory(vc,i,ds2); + while(current_vertices<vb->p) add_memory_vertices(vc); +} + +/** Copies the vertex and edge information from another class. The routine + * assumes that enough memory is available for the copy. + * \param[in] vb a pointer to the class to copy. */ +void voronoicell_base::copy(voronoicell_base* vb) { + int i,j; + p=vb->p;up=0; + for(i=0;i<current_vertex_order;i++) { + mec[i]=vb->mec[i]; + for(j=0;j<mec[i]*(2*i+1);j++) mep[i][j]=vb->mep[i][j]; + for(j=0;j<mec[i]*(2*i+1);j+=2*i+1) ed[mep[i][j+2*i]]=mep[i]+j; + } + for(i=0;i<p;i++) nu[i]=vb->nu[i]; + for(i=0;i<3*p;i++) pts[i]=vb->pts[i]; +} + +/** Copies the information from another voronoicell class into this + * class, extending memory allocation if necessary. + * \param[in] c the class to copy. */ +void voronoicell_neighbor::operator=(voronoicell &c) { + voronoicell_base *vb=((voronoicell_base*) &c); + check_memory_for_copy(*this,vb);copy(vb); + int i,j; + for(i=0;i<c.current_vertex_order;i++) { + for(j=0;j<c.mec[i]*i;j++) mne[i][j]=0; + for(j=0;j<c.mec[i];j++) ne[c.mep[i][(2*i+1)*j+2*i]]=mne[i]+(j*i); + } +} + +/** Copies the information from another voronoicell_neighbor class into this + * class, extending memory allocation if necessary. + * \param[in] c the class to copy. */ +void voronoicell_neighbor::operator=(voronoicell_neighbor &c) { + voronoicell_base *vb=((voronoicell_base*) &c); + check_memory_for_copy(*this,vb);copy(vb); + int i,j; + for(i=0;i<c.current_vertex_order;i++) { + for(j=0;j<c.mec[i]*i;j++) mne[i][j]=c.mne[i][j]; + for(j=0;j<c.mec[i];j++) ne[c.mep[i][(2*i+1)*j+2*i]]=mne[i]+(j*i); + } +} + +/** Translates the vertices of the Voronoi cell by a given vector. + * \param[in] (x,y,z) the coordinates of the vector. */ +void voronoicell_base::translate(double x,double y,double z) { + x*=2;y*=2;z*=2; + double *ptsp=pts; + while(ptsp<pts+3*p) { + *(ptsp++)=x;*(ptsp++)=y;*(ptsp++)=z; + } +} + +/** Increases the memory storage for a particular vertex order, by increasing + * the size of the of the corresponding mep array. If the arrays already exist, + * their size is doubled; if they don't exist, then new ones of size + * init_n_vertices are allocated. The routine also ensures that the pointers in + * the ed array are updated, by making use of the back pointers. For the cases + * where the back pointer has been temporarily overwritten in the marginal + * vertex code, the auxiliary delete stack is scanned to find out how to update + * the ed value. If the template has been instantiated with the neighbor + * tracking turned on, then the routine also reallocates the corresponding mne + * array. + * \param[in] i the order of the vertex memory to be increased. */ +template<class vc_class> +void voronoicell_base::add_memory(vc_class &vc,int i,int *stackp2) { + int s=(i<<1)+1; + if(mem[i]==0) { + vc.n_allocate(i,init_n_vertices); + mep[i]=new int[init_n_vertices*s]; + mem[i]=init_n_vertices; +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Order %d vertex memory created\n",i); +#endif + } else { + int j=0,k,*l; + mem[i]<<=1; + if(mem[i]>max_n_vertices) voro_fatal_error("Point memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Order %d vertex memory scaled up to %d\n",i,mem[i]); +#endif + l=new int[s*mem[i]]; + int m=0; + vc.n_allocate_aux1(i); + while(j<s*mec[i]) { + k=mep[i][j+(i<<1)]; + if(k>=0) { + ed[k]=l+j; + vc.n_set_to_aux1_offset(k,m); + } else { + int *dsp; + for(dsp=ds2;dsp<stackp2;dsp++) { + if(ed[*dsp]==mep[i]+j) { + ed[*dsp]=l+j; + vc.n_set_to_aux1_offset(*dsp,m); + break; + } + } + if(dsp==stackp2) voro_fatal_error("Couldn't relocate dangling pointer",VOROPP_INTERNAL_ERROR); +#if VOROPP_VERBOSE >=3 + fputs("Relocated dangling pointer",stderr); +#endif + } + for(k=0;k<s;k++,j++) l[j]=mep[i][j]; + for(k=0;k<i;k++,m++) vc.n_copy_to_aux1(i,m); + } + delete [] mep[i]; + mep[i]=l; + vc.n_switch_to_aux1(i); + } +} + +/** Doubles the maximum number of vertices allowed, by reallocating the ed, nu, + * and pts arrays. If the allocation exceeds the absolute maximum set in + * max_vertices, then the routine exits with a fatal error. If the template has + * been instantiated with the neighbor tracking turned on, then the routine + * also reallocates the ne array. */ +template<class vc_class> +void voronoicell_base::add_memory_vertices(vc_class &vc) { + int i=(current_vertices<<1),j,**pp,*pnu; + if(i>max_vertices) voro_fatal_error("Vertex memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Vertex memory scaled up to %d\n",i); +#endif + double *ppts; + pp=new int*[i]; + for(j=0;j<current_vertices;j++) pp[j]=ed[j]; + delete [] ed;ed=pp; + vc.n_add_memory_vertices(i); + pnu=new int[i]; + for(j=0;j<current_vertices;j++) pnu[j]=nu[j]; + delete [] nu;nu=pnu; + ppts=new double[3*i]; + for(j=0;j<3*current_vertices;j++) ppts[j]=pts[j]; + delete [] pts;pts=ppts; + current_vertices=i; +} + +/** Doubles the maximum allowed vertex order, by reallocating mem, mep, and mec + * arrays. If the allocation exceeds the absolute maximum set in + * max_vertex_order, then the routine causes a fatal error. If the template has + * been instantiated with the neighbor tracking turned on, then the routine + * also reallocates the mne array. */ +template<class vc_class> +void voronoicell_base::add_memory_vorder(vc_class &vc) { + int i=(current_vertex_order<<1),j,*p1,**p2; + if(i>max_vertex_order) voro_fatal_error("Vertex order memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Vertex order memory scaled up to %d\n",i); +#endif + p1=new int[i]; + for(j=0;j<current_vertex_order;j++) p1[j]=mem[j];while(j<i) p1[j++]=0; + delete [] mem;mem=p1; + p2=new int*[i]; + for(j=0;j<current_vertex_order;j++) p2[j]=mep[j]; + delete [] mep;mep=p2; + p1=new int[i]; + for(j=0;j<current_vertex_order;j++) p1[j]=mec[j];while(j<i) p1[j++]=0; + delete [] mec;mec=p1; + vc.n_add_memory_vorder(i); + current_vertex_order=i; +} + +/** Doubles the size allocation of the main delete stack. If the allocation + * exceeds the absolute maximum set in max_delete_size, then routine causes a + * fatal error. */ +void voronoicell_base::add_memory_ds(int *&stackp) { + current_delete_size<<=1; + if(current_delete_size>max_delete_size) voro_fatal_error("Delete stack 1 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Delete stack 1 memory scaled up to %d\n",current_delete_size); +#endif + int *dsn=new int[current_delete_size],*dsnp=dsn,*dsp=ds; + while(dsp<stackp) *(dsnp++)=*(dsp++); + delete [] ds;ds=dsn;stackp=dsnp; + stacke=ds+current_delete_size; +} + +/** Doubles the size allocation of the auxiliary delete stack. If the + * allocation exceeds the absolute maximum set in max_delete2_size, then the + * routine causes a fatal error. */ +void voronoicell_base::add_memory_ds2(int *&stackp2) { + current_delete2_size<<=1; + if(current_delete2_size>max_delete2_size) voro_fatal_error("Delete stack 2 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Delete stack 2 memory scaled up to %d\n",current_delete2_size); +#endif + int *dsn=new int[current_delete2_size],*dsnp=dsn,*dsp=ds2; + while(dsp<stackp2) *(dsnp++)=*(dsp++); + delete [] ds2;ds2=dsn;stackp2=dsnp; + stacke2=ds2+current_delete2_size; +} + +/** Initializes a Voronoi cell as a rectangular box with the given dimensions. + * \param[in] (xmin,xmax) the minimum and maximum x coordinates. + * \param[in] (ymin,ymax) the minimum and maximum y coordinates. + * \param[in] (zmin,zmax) the minimum and maximum z coordinates. */ +void voronoicell_base::init_base(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax) { + for(int i=0;i<current_vertex_order;i++) mec[i]=0;up=0; + mec[3]=p=8;xmin*=2;xmax*=2;ymin*=2;ymax*=2;zmin*=2;zmax*=2; + *pts=xmin;pts[1]=ymin;pts[2]=zmin; + pts[3]=xmax;pts[4]=ymin;pts[5]=zmin; + pts[6]=xmin;pts[7]=ymax;pts[8]=zmin; + pts[9]=xmax;pts[10]=ymax;pts[11]=zmin; + pts[12]=xmin;pts[13]=ymin;pts[14]=zmax; + pts[15]=xmax;pts[16]=ymin;pts[17]=zmax; + pts[18]=xmin;pts[19]=ymax;pts[20]=zmax; + pts[21]=xmax;pts[22]=ymax;pts[23]=zmax; + int *q=mep[3]; + *q=1;q[1]=4;q[2]=2;q[3]=2;q[4]=1;q[5]=0;q[6]=0; + q[7]=3;q[8]=5;q[9]=0;q[10]=2;q[11]=1;q[12]=0;q[13]=1; + q[14]=0;q[15]=6;q[16]=3;q[17]=2;q[18]=1;q[19]=0;q[20]=2; + q[21]=2;q[22]=7;q[23]=1;q[24]=2;q[25]=1;q[26]=0;q[27]=3; + q[28]=6;q[29]=0;q[30]=5;q[31]=2;q[32]=1;q[33]=0;q[34]=4; + q[35]=4;q[36]=1;q[37]=7;q[38]=2;q[39]=1;q[40]=0;q[41]=5; + q[42]=7;q[43]=2;q[44]=4;q[45]=2;q[46]=1;q[47]=0;q[48]=6; + q[49]=5;q[50]=3;q[51]=6;q[52]=2;q[53]=1;q[54]=0;q[55]=7; + *ed=q;ed[1]=q+7;ed[2]=q+14;ed[3]=q+21; + ed[4]=q+28;ed[5]=q+35;ed[6]=q+42;ed[7]=q+49; + *nu=nu[1]=nu[2]=nu[3]=nu[4]=nu[5]=nu[6]=nu[7]=3; +} + +/** Initializes a Voronoi cell as a regular octahedron. + * \param[in] l The distance from the octahedron center to a vertex. Six + * vertices are initialized at (-l,0,0), (l,0,0), (0,-l,0), + * (0,l,0), (0,0,-l), and (0,0,l). */ +void voronoicell_base::init_octahedron_base(double l) { + for(int i=0;i<current_vertex_order;i++) mec[i]=0;up=0; + mec[4]=p=6;l*=2; + *pts=-l;pts[1]=0;pts[2]=0; + pts[3]=l;pts[4]=0;pts[5]=0; + pts[6]=0;pts[7]=-l;pts[8]=0; + pts[9]=0;pts[10]=l;pts[11]=0; + pts[12]=0;pts[13]=0;pts[14]=-l; + pts[15]=0;pts[16]=0;pts[17]=l; + int *q=mep[4]; + *q=2;q[1]=5;q[2]=3;q[3]=4;q[4]=0;q[5]=0;q[6]=0;q[7]=0;q[8]=0; + q[9]=2;q[10]=4;q[11]=3;q[12]=5;q[13]=2;q[14]=2;q[15]=2;q[16]=2;q[17]=1; + q[18]=0;q[19]=4;q[20]=1;q[21]=5;q[22]=0;q[23]=3;q[24]=0;q[25]=1;q[26]=2; + q[27]=0;q[28]=5;q[29]=1;q[30]=4;q[31]=2;q[32]=3;q[33]=2;q[34]=1;q[35]=3; + q[36]=0;q[37]=3;q[38]=1;q[39]=2;q[40]=3;q[41]=3;q[42]=1;q[43]=1;q[44]=4; + q[45]=0;q[46]=2;q[47]=1;q[48]=3;q[49]=1;q[50]=3;q[51]=3;q[52]=1;q[53]=5; + *ed=q;ed[1]=q+9;ed[2]=q+18;ed[3]=q+27;ed[4]=q+36;ed[5]=q+45; + *nu=nu[1]=nu[2]=nu[3]=nu[4]=nu[5]=4; +} + +/** Initializes a Voronoi cell as a tetrahedron. It assumes that the normal to + * the face for the first three vertices points inside. + * \param (x0,y0,z0) a position vector for the first vertex. + * \param (x1,y1,z1) a position vector for the second vertex. + * \param (x2,y2,z2) a position vector for the third vertex. + * \param (x3,y3,z3) a position vector for the fourth vertex. */ +void voronoicell_base::init_tetrahedron_base(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3) { + for(int i=0;i<current_vertex_order;i++) mec[i]=0;up=0; + mec[3]=p=4; + *pts=x0*2;pts[1]=y0*2;pts[2]=z0*2; + pts[3]=x1*2;pts[4]=y1*2;pts[5]=z1*2; + pts[6]=x2*2;pts[7]=y2*2;pts[8]=z2*2; + pts[9]=x3*2;pts[10]=y3*2;pts[11]=z3*2; + int *q=mep[3]; + *q=1;q[1]=3;q[2]=2;q[3]=0;q[4]=0;q[5]=0;q[6]=0; + q[7]=0;q[8]=2;q[9]=3;q[10]=0;q[11]=2;q[12]=1;q[13]=1; + q[14]=0;q[15]=3;q[16]=1;q[17]=2;q[18]=2;q[19]=1;q[20]=2; + q[21]=0;q[22]=1;q[23]=2;q[24]=1;q[25]=2;q[26]=1;q[27]=3; + *ed=q;ed[1]=q+7;ed[2]=q+14;ed[3]=q+21; + *nu=nu[1]=nu[2]=nu[3]=3; +} + +/** Checks that the relational table of the Voronoi cell is accurate, and + * prints out any errors. This algorithm is O(p), so running it every time the + * plane routine is called will result in a significant slowdown. */ +void voronoicell_base::check_relations() { + int i,j; + for(i=0;i<p;i++) for(j=0;j<nu[i];j++) if(ed[ed[i][j]][ed[i][nu[i]+j]]!=i) + printf("Relational error at point %d, edge %d.\n",i,j); +} + +/** This routine checks for any two vertices that are connected by more than + * one edge. The plane algorithm is designed so that this should not happen, so + * any occurrences are most likely errors. Note that the routine is O(p), so + * running it every time the plane routine is called will result in a + * significant slowdown. */ +void voronoicell_base::check_duplicates() { + int i,j,k; + for(i=0;i<p;i++) for(j=1;j<nu[i];j++) for(k=0;k<j;k++) if(ed[i][j]==ed[i][k]) + printf("Duplicate edges: (%d,%d) and (%d,%d) [%d]\n",i,j,i,k,ed[i][j]); +} + +/** Constructs the relational table if the edges have been specified. */ +void voronoicell_base::construct_relations() { + int i,j,k,l; + for(i=0;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + l=0; + while(ed[k][l]!=i) { + l++; + if(l==nu[k]) voro_fatal_error("Relation table construction failed",VOROPP_INTERNAL_ERROR); + } + ed[i][nu[i]+j]=l; + } +} + +/** Starting from a point within the current cutting plane, this routine attempts + * to find an edge to a point outside the cutting plane. This prevents the plane + * routine from . + * \param[in] vc a reference to the specialized version of the calling class. + * \param[in,out] up */ +template<class vc_class> +inline bool voronoicell_base::search_for_outside_edge(vc_class &vc,int &up) { + int i,lp,lw,*j(ds2),*stackp2(ds2); + double l; + *(stackp2++)=up; + while(j<stackp2) { + up=*(j++); + for(i=0;i<nu[up];i++) { + lp=ed[up][i]; + lw=m_test(lp,l); + if(lw==-1) return true; + else if(lw==0) add_to_stack(vc,lp,stackp2); + } + } + return false; +} + +/** Adds a point to the auxiliary delete stack if it is not already there. + * \param[in] vc a reference to the specialized version of the calling class. + * \param[in] lp the index of the point to add. + * \param[in,out] stackp2 a pointer to the end of the stack entries. */ +template<class vc_class> +inline void voronoicell_base::add_to_stack(vc_class &vc,int lp,int *&stackp2) { + for(int *k(ds2);k<stackp2;k++) if(*k==lp) return; + if(stackp2==stacke2) add_memory_ds2(stackp2); + *(stackp2++)=lp; +} + +/** Cuts the Voronoi cell by a particle whose center is at a separation of + * (x,y,z) from the cell center. The value of rsq should be initially set to + * \f$x^2+y^2+z^2\f$. + * \param[in] vc a reference to the specialized version of the calling class. + * \param[in] (x,y,z) the normal vector to the plane. + * \param[in] rsq the distance along this vector of the plane. + * \param[in] p_id the plane ID (for neighbor tracking only). + * \return False if the plane cut deleted the cell entirely, true otherwise. */ +template<class vc_class> +bool voronoicell_base::nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id) { + int count=0,i,j,k,lp=up,cp,qp,rp,*stackp(ds),*stackp2(ds2),*dsp; + int us=0,ls=0,qs,iqs,cs,uw,qw,lw; + int *edp,*edd; + double u,l,r,q;bool complicated_setup=false,new_double_edge=false,double_edge=false; + + // Initialize the safe testing routine + n_marg=0;px=x;py=y;pz=z;prsq=rsq; + + // Test approximately sqrt(n)/4 points for their proximity to the plane + // and keep the one which is closest + uw=m_test(up,u); + + // Starting from an initial guess, we now move from vertex to vertex, + // to try and find an edge which intersects the cutting plane, + // or a vertex which is on the plane + try { + if(uw==1) { + + // The test point is inside the cutting plane. + us=0; + do { + lp=ed[up][us]; + lw=m_test(lp,l); + if(l<u) break; + us++; + } while (us<nu[up]); + + if(us==nu[up]) { + return false; + } + + ls=ed[up][nu[up]+us]; + while(lw==1) { + if(++count>=p) throw true; + u=l;up=lp; + for(us=0;us<ls;us++) { + lp=ed[up][us]; + lw=m_test(lp,l); + if(l<u) break; + } + if(us==ls) { + us++; + while(us<nu[up]) { + lp=ed[up][us]; + lw=m_test(lp,l); + if(l<u) break; + us++; + } + if(us==nu[up]) { + return false; + } + } + ls=ed[up][nu[up]+us]; + } + + // If the last point in the iteration is within the + // plane, we need to do the complicated setup + // routine. Otherwise, we use the regular iteration. + if(lw==0) { + up=lp; + complicated_setup=true; + } else complicated_setup=false; + } else if(uw==-1) { + us=0; + do { + qp=ed[up][us]; + qw=m_test(qp,q); + if(u<q) break; + us++; + } while (us<nu[up]); + if(us==nu[up]) return true; + + while(qw==-1) { + qs=ed[up][nu[up]+us]; + if(++count>=p) throw true; + u=q;up=qp; + for(us=0;us<qs;us++) { + qp=ed[up][us]; + qw=m_test(qp,q); + if(u<q) break; + } + if(us==qs) { + us++; + while(us<nu[up]) { + qp=ed[up][us]; + qw=m_test(qp,q); + if(u<q) break; + us++; + } + if(us==nu[up]) return true; + } + } + if(qw==1) { + lp=up;ls=us;l=u; + up=qp;us=ed[lp][nu[lp]+ls];u=q; + complicated_setup=false; + } else { + up=qp; + complicated_setup=true; + } + } else { + + // Our original test point was on the plane, so we + // automatically head for the complicated setup + // routine + complicated_setup=true; + } + } + catch(bool except) { + // This routine is a fall-back, in case floating point errors + // cause the usual search routine to fail. In the fall-back + // routine, we just test every edge to find one straddling + // the plane. +#if VOROPP_VERBOSE >=1 + fputs("Bailed out of convex calculation\n",stderr); +#endif + qw=1;lw=0; + for(qp=0;qp<p;qp++) { + qw=m_test(qp,q); + if(qw==1) { + + // The point is inside the cutting space. Now + // see if we can find a neighbor which isn't. + for(us=0;us<nu[qp];us++) { + lp=ed[qp][us]; + if(lp<qp) { + lw=m_test(lp,l); + if(lw!=1) break; + } + } + if(us<nu[qp]) { + up=qp; + if(lw==0) { + complicated_setup=true; + } else { + complicated_setup=false; + u=q; + ls=ed[up][nu[up]+us]; + } + break; + } + } else if(qw==-1) { + + // The point is outside the cutting space. See + // if we can find a neighbor which isn't. + for(ls=0;ls<nu[qp];ls++) { + up=ed[qp][ls]; + if(up<qp) { + uw=m_test(up,u); + if(uw!=-1) break; + } + } + if(ls<nu[qp]) { + if(uw==0) { + up=qp; + complicated_setup=true; + } else { + complicated_setup=false; + lp=qp;l=q; + us=ed[lp][nu[lp]+ls]; + } + break; + } + } else { + + // The point is in the plane, so we just + // proceed with the complicated setup routine + up=qp; + complicated_setup=true; + break; + } + } + if(qp==p) return qw==-1?true:false; + } + + // We're about to add the first point of the new facet. In either + // routine, we have to add a point, so first check there's space for + // it. + if(p==current_vertices) add_memory_vertices(vc); + + if(complicated_setup) { + + // We want to be strict about reaching the conclusion that the + // cell is entirely within the cutting plane. It's not enough + // to find a vertex that has edges which are all inside or on + // the plane. If the vertex has neighbors that are also on the + // plane, we should check those too. + if(!search_for_outside_edge(vc,up)) return false; + + // The search algorithm found a point which is on the cutting + // plane. We leave that point in place, and create a new one at + // the same location. + pts[3*p]=pts[3*up]; + pts[3*p+1]=pts[3*up+1]; + pts[3*p+2]=pts[3*up+2]; + + // Search for a collection of edges of the test vertex which + // are outside of the cutting space. Begin by testing the + // zeroth edge. + i=0; + lp=*ed[up]; + lw=m_test(lp,l); + if(lw!=-1) { + + // The first edge is either inside the cutting space, + // or lies within the cutting plane. Test the edges + // sequentially until we find one that is outside. + rp=lw; + do { + i++; + + // If we reached the last edge with no luck + // then all of the vertices are inside + // or on the plane, so the cell is completely + // deleted + if(i==nu[up]) return false; + lp=ed[up][i]; + lw=m_test(lp,l); + } while (lw!=-1); + j=i+1; + + // We found an edge outside the cutting space. Keep + // moving through these edges until we find one that's + // inside or on the plane. + while(j<nu[up]) { + lp=ed[up][j]; + lw=m_test(lp,l); + if(lw!=-1) break; + j++; + } + + // Compute the number of edges for the new vertex. In + // general it will be the number of outside edges + // found, plus two. But we need to recognize the + // special case when all but one edge is outside, and + // the remaining one is on the plane. For that case we + // have to reduce the edge count by one to prevent + // doubling up. + if(j==nu[up]&&i==1&&rp==0) { + nu[p]=nu[up]; + double_edge=true; + } else nu[p]=j-i+2; + k=1; + + // Add memory for the new vertex if needed, and + // initialize + while (nu[p]>=current_vertex_order) add_memory_vorder(vc); + if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2); + vc.n_set_pointer(p,nu[p]); + ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++; + ed[p][nu[p]<<1]=p; + + // Copy the edges of the original vertex into the new + // one. Delete the edges of the original vertex, and + // update the relational table. + us=cycle_down(i,up); + while(i<j) { + qp=ed[up][i]; + qs=ed[up][nu[up]+i]; + vc.n_copy(p,k,up,i); + ed[p][k]=qp; + ed[p][nu[p]+k]=qs; + ed[qp][qs]=p; + ed[qp][nu[qp]+qs]=k; + ed[up][i]=-1; + i++;k++; + } + qs=i==nu[up]?0:i; + } else { + + // In this case, the zeroth edge is outside the cutting + // plane. Begin by searching backwards from the last + // edge until we find an edge which isn't outside. + i=nu[up]-1; + lp=ed[up][i]; + lw=m_test(lp,l); + while(lw==-1) { + i--; + + // If i reaches zero, then we have a point in + // the plane all of whose edges are outside + // the cutting space, so we just exit + if(i==0) return true; + lp=ed[up][i]; + lw=m_test(lp,l); + } + + // Now search forwards from zero + j=1; + qp=ed[up][j]; + qw=m_test(qp,q); + while(qw==-1) { + j++; + qp=ed[up][j]; + qw=m_test(qp,l); + } + + // Compute the number of edges for the new vertex. In + // general it will be the number of outside edges + // found, plus two. But we need to recognize the + // special case when all but one edge is outside, and + // the remaining one is on the plane. For that case we + // have to reduce the edge count by one to prevent + // doubling up. + if(i==j&&qw==0) { + double_edge=true; + nu[p]=nu[up]; + } else { + nu[p]=nu[up]-i+j+1; + } + + // Add memory to store the vertex if it doesn't exist + // already + k=1; + while(nu[p]>=current_vertex_order) add_memory_vorder(vc); + if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2); + + // Copy the edges of the original vertex into the new + // one. Delete the edges of the original vertex, and + // update the relational table. + vc.n_set_pointer(p,nu[p]); + ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++; + ed[p][nu[p]<<1]=p; + us=i++; + while(i<nu[up]) { + qp=ed[up][i]; + qs=ed[up][nu[up]+i]; + vc.n_copy(p,k,up,i); + ed[p][k]=qp; + ed[p][nu[p]+k]=qs; + ed[qp][qs]=p; + ed[qp][nu[qp]+qs]=k; + ed[up][i]=-1; + i++;k++; + } + i=0; + while(i<j) { + qp=ed[up][i]; + qs=ed[up][nu[up]+i]; + vc.n_copy(p,k,up,i); + ed[p][k]=qp; + ed[p][nu[p]+k]=qs; + ed[qp][qs]=p; + ed[qp][nu[qp]+qs]=k; + ed[up][i]=-1; + i++;k++; + } + qs=j; + } + if(!double_edge) { + vc.n_copy(p,k,up,qs); + vc.n_set(p,0,p_id); + } else vc.n_copy(p,0,up,qs); + + // Add this point to the auxiliary delete stack + if(stackp2==stacke2) add_memory_ds2(stackp2); + *(stackp2++)=up; + + // Look at the edges on either side of the group that was + // detected. We're going to commence facet computation by + // moving along one of them. We are going to end up coming back + // along the other one. + cs=k; + qp=up;q=u; + i=ed[up][us]; + us=ed[up][nu[up]+us]; + up=i; + ed[qp][nu[qp]<<1]=-p; + + } else { + + // The search algorithm found an intersected edge between the + // points lp and up. Create a new vertex between them which + // lies on the cutting plane. Since u and l differ by at least + // the tolerance, this division should never screw up. + if(stackp==stacke) add_memory_ds(stackp); + *(stackp++)=up; + r=u/(u-l);l=1-r; + pts[3*p]=pts[3*lp]*r+pts[3*up]*l; + pts[3*p+1]=pts[3*lp+1]*r+pts[3*up+1]*l; + pts[3*p+2]=pts[3*lp+2]*r+pts[3*up+2]*l; + + // This point will always have three edges. Connect one of them + // to lp. + nu[p]=3; + if(mec[3]==mem[3]) add_memory(vc,3,stackp2); + vc.n_set_pointer(p,3); + vc.n_set(p,0,p_id); + vc.n_copy(p,1,up,us); + vc.n_copy(p,2,lp,ls); + ed[p]=mep[3]+7*mec[3]++; + ed[p][6]=p; + ed[up][us]=-1; + ed[lp][ls]=p; + ed[lp][nu[lp]+ls]=1; + ed[p][1]=lp; + ed[p][nu[p]+1]=ls; + cs=2; + + // Set the direction to move in + qs=cycle_up(us,up); + qp=up;q=u; + } + + // When the code reaches here, we have initialized the first point, and + // we have a direction for moving it to construct the rest of the facet + cp=p;rp=p;p++; + while(qp!=up||qs!=us) { + + // We're currently tracing round an intersected facet. Keep + // moving around it until we find a point or edge which + // intersects the plane. + lp=ed[qp][qs]; + lw=m_test(lp,l); + + if(lw==1) { + + // The point is still in the cutting space. Just add it + // to the delete stack and keep moving. + qs=cycle_up(ed[qp][nu[qp]+qs],lp); + qp=lp; + q=l; + if(stackp==stacke) add_memory_ds(stackp); + *(stackp++)=qp; + + } else if(lw==-1) { + + // The point is outside of the cutting space, so we've + // found an intersected edge. Introduce a regular point + // at the point of intersection. Connect it to the + // point we just tested. Also connect it to the previous + // new point in the facet we're constructing. + if(p==current_vertices) add_memory_vertices(vc); + r=q/(q-l);l=1-r; + pts[3*p]=pts[3*lp]*r+pts[3*qp]*l; + pts[3*p+1]=pts[3*lp+1]*r+pts[3*qp+1]*l; + pts[3*p+2]=pts[3*lp+2]*r+pts[3*qp+2]*l; + nu[p]=3; + if(mec[3]==mem[3]) add_memory(vc,3,stackp2); + ls=ed[qp][qs+nu[qp]]; + vc.n_set_pointer(p,3); + vc.n_set(p,0,p_id); + vc.n_copy(p,1,qp,qs); + vc.n_copy(p,2,lp,ls); + ed[p]=mep[3]+7*mec[3]++; + *ed[p]=cp; + ed[p][1]=lp; + ed[p][3]=cs; + ed[p][4]=ls; + ed[p][6]=p; + ed[lp][ls]=p; + ed[lp][nu[lp]+ls]=1; + ed[cp][cs]=p; + ed[cp][nu[cp]+cs]=0; + ed[qp][qs]=-1; + qs=cycle_up(qs,qp); + cp=p++; + cs=2; + } else { + + // We've found a point which is on the cutting plane. + // We're going to introduce a new point right here, but + // first we need to figure out the number of edges it + // has. + if(p==current_vertices) add_memory_vertices(vc); + + // If the previous vertex detected a double edge, our + // new vertex will have one less edge. + k=double_edge?0:1; + qs=ed[qp][nu[qp]+qs]; + qp=lp; + iqs=qs; + + // Start testing the edges of the current point until + // we find one which isn't outside the cutting space + do { + k++; + qs=cycle_up(qs,qp); + lp=ed[qp][qs]; + lw=m_test(lp,l); + } while (lw==-1); + + // Now we need to find out whether this marginal vertex + // we are on has been visited before, because if that's + // the case, we need to add vertices to the existing + // new vertex, rather than creating a fresh one. We also + // need to figure out whether we're in a case where we + // might be creating a duplicate edge. + j=-ed[qp][nu[qp]<<1]; + if(qp==up&&qs==us) { + + // If we're heading into the final part of the + // new facet, then we never worry about the + // duplicate edge calculation. + new_double_edge=false; + if(j>0) k+=nu[j]; + } else { + if(j>0) { + + // This vertex was visited before, so + // count those vertices to the ones we + // already have. + k+=nu[j]; + + // The only time when we might make a + // duplicate edge is if the point we're + // going to move to next is also a + // marginal point, so test for that + // first. + if(lw==0) { + + // Now see whether this marginal point + // has been visited before. + i=-ed[lp][nu[lp]<<1]; + if(i>0) { + + // Now see if the last edge of that other + // marginal point actually ends up here. + if(ed[i][nu[i]-1]==j) { + new_double_edge=true; + k-=1; + } else new_double_edge=false; + } else { + + // That marginal point hasn't been visited + // before, so we probably don't have to worry + // about duplicate edges, except in the + // case when that's the way into the end + // of the facet, because that way always creates + // an edge. + if(j==rp&&lp==up&&ed[qp][nu[qp]+qs]==us) { + new_double_edge=true; + k-=1; + } else new_double_edge=false; + } + } else new_double_edge=false; + } else { + + // The vertex hasn't been visited + // before, but let's see if it's + // marginal + if(lw==0) { + + // If it is, we need to check + // for the case that it's a + // small branch, and that we're + // heading right back to where + // we came from + i=-ed[lp][nu[lp]<<1]; + if(i==cp) { + new_double_edge=true; + k-=1; + } else new_double_edge=false; + } else new_double_edge=false; + } + } + + // k now holds the number of edges of the new vertex + // we are forming. Add memory for it if it doesn't exist + // already. + while(k>=current_vertex_order) add_memory_vorder(vc); + if(mec[k]==mem[k]) add_memory(vc,k,stackp2); + + // Now create a new vertex with order k, or augment + // the existing one + if(j>0) { + + // If we're augmenting a vertex but we don't + // actually need any more edges, just skip this + // routine to avoid memory confusion + if(nu[j]!=k) { + // Allocate memory and copy the edges + // of the previous instance into it + vc.n_set_aux1(k); + edp=mep[k]+((k<<1)+1)*mec[k]++; + i=0; + while(i<nu[j]) { + vc.n_copy_aux1(j,i); + edp[i]=ed[j][i]; + edp[k+i]=ed[j][nu[j]+i]; + i++; + } + edp[k<<1]=j; + + // Remove the previous instance with + // fewer vertices from the memory + // structure + edd=mep[nu[j]]+((nu[j]<<1)+1)*--mec[nu[j]]; + if(edd!=ed[j]) { + for(lw=0;lw<=(nu[j]<<1);lw++) ed[j][lw]=edd[lw]; + vc.n_set_aux2_copy(j,nu[j]); + vc.n_copy_pointer(edd[nu[j]<<1],j); + ed[edd[nu[j]<<1]]=ed[j]; + } + vc.n_set_to_aux1(j); + ed[j]=edp; + } else i=nu[j]; + } else { + + // Allocate a new vertex of order k + vc.n_set_pointer(p,k); + ed[p]=mep[k]+((k<<1)+1)*mec[k]++; + ed[p][k<<1]=p; + if(stackp2==stacke2) add_memory_ds2(stackp2); + *(stackp2++)=qp; + pts[3*p]=pts[3*qp]; + pts[3*p+1]=pts[3*qp+1]; + pts[3*p+2]=pts[3*qp+2]; + ed[qp][nu[qp]<<1]=-p; + j=p++; + i=0; + } + nu[j]=k; + + // Unless the previous case was a double edge, connect + // the first available edge of the new vertex to the + // last one in the facet + if(!double_edge) { + ed[j][i]=cp; + ed[j][nu[j]+i]=cs; + vc.n_set(j,i,p_id); + ed[cp][cs]=j; + ed[cp][nu[cp]+cs]=i; + i++; + } + + // Copy in the edges of the underlying vertex, + // and do one less if this was a double edge + qs=iqs; + while(i<(new_double_edge?k:k-1)) { + qs=cycle_up(qs,qp); + lp=ed[qp][qs];ls=ed[qp][nu[qp]+qs]; + vc.n_copy(j,i,qp,qs); + ed[j][i]=lp; + ed[j][nu[j]+i]=ls; + ed[lp][ls]=j; + ed[lp][nu[lp]+ls]=i; + ed[qp][qs]=-1; + i++; + } + qs=cycle_up(qs,qp); + cs=i; + cp=j; + vc.n_copy(j,new_double_edge?0:cs,qp,qs); + + // Update the double_edge flag, to pass it + // to the next instance of this routine + double_edge=new_double_edge; + } + } + + // Connect the final created vertex to the initial one + ed[cp][cs]=rp; + *ed[rp]=cp; + ed[cp][nu[cp]+cs]=0; + ed[rp][nu[rp]]=cs; + + // Delete points: first, remove any duplicates + dsp=ds; + while(dsp<stackp) { + j=*dsp; + if(ed[j][nu[j]]!=-1) { + ed[j][nu[j]]=-1; + dsp++; + } else *dsp=*(--stackp); + } + + // Add the points in the auxiliary delete stack, + // and reset their back pointers + for(dsp=ds2;dsp<stackp2;dsp++) { + j=*dsp; + ed[j][nu[j]<<1]=j; + if(ed[j][nu[j]]!=-1) { + ed[j][nu[j]]=-1; + if(stackp==stacke) add_memory_ds(stackp); + *(stackp++)=j; + } + } + + // Scan connections and add in extras + for(dsp=ds;dsp<stackp;dsp++) { + cp=*dsp; + for(edp=ed[cp];edp<ed[cp]+nu[cp];edp++) { + qp=*edp; + if(qp!=-1&&ed[qp][nu[qp]]!=-1) { + if(stackp==stacke) { + int dis=stackp-dsp; + add_memory_ds(stackp); + dsp=ds+dis; + } + *(stackp++)=qp; + ed[qp][nu[qp]]=-1; + } + } + } + up=0; + + // Delete them from the array structure + while(stackp>ds) { + --p; + while(ed[p][nu[p]]==-1) { + j=nu[p]; + edp=ed[p];edd=(mep[j]+((j<<1)+1)*--mec[j]); + while(edp<ed[p]+(j<<1)+1) *(edp++)=*(edd++); + vc.n_set_aux2_copy(p,j); + vc.n_copy_pointer(ed[p][(j<<1)],p); + ed[ed[p][(j<<1)]]=ed[p]; + --p; + } + up=*(--stackp); + if(up<p) { + + // Vertex management + pts[3*up]=pts[3*p]; + pts[3*up+1]=pts[3*p+1]; + pts[3*up+2]=pts[3*p+2]; + + // Memory management + j=nu[up]; + edp=ed[up];edd=(mep[j]+((j<<1)+1)*--mec[j]); + while(edp<ed[up]+(j<<1)+1) *(edp++)=*(edd++); + vc.n_set_aux2_copy(up,j); + vc.n_copy_pointer(ed[up][j<<1],up); + vc.n_copy_pointer(up,p); + ed[ed[up][j<<1]]=ed[up]; + + // Edge management + ed[up]=ed[p]; + nu[up]=nu[p]; + for(i=0;i<nu[up];i++) ed[ed[up][i]][ed[up][nu[up]+i]]=up; + ed[up][nu[up]<<1]=up; + } else up=p++; + } + + // Check for any vertices of zero order + if(*mec>0) voro_fatal_error("Zero order vertex formed",VOROPP_INTERNAL_ERROR); + + // Collapse any order 2 vertices and exit + return collapse_order2(vc); +} + +/** During the creation of a new facet in the plane routine, it is possible + * that some order two vertices may arise. This routine removes them. + * Suppose an order two vertex joins c and d. If there's a edge between + * c and d already, then the order two vertex is just removed; otherwise, + * the order two vertex is removed and c and d are joined together directly. + * It is possible this process will create order two or order one vertices, + * and the routine is continually run until all of them are removed. + * \return False if the vertex removal was unsuccessful, indicative of the cell + * reducing to zero volume and disappearing; true if the vertex removal + * was successful. */ +template<class vc_class> +inline bool voronoicell_base::collapse_order2(vc_class &vc) { + if(!collapse_order1(vc)) return false; + int a,b,i,j,k,l; + while(mec[2]>0) { + + // Pick a order 2 vertex and read in its edges + i=--mec[2]; + j=mep[2][5*i];k=mep[2][5*i+1]; + if(j==k) { +#if VOROPP_VERBOSE >=1 + fputs("Order two vertex joins itself",stderr); +#endif + return false; + } + + // Scan the edges of j to see if joins k + for(l=0;l<nu[j];l++) { + if(ed[j][l]==k) break; + } + + // If j doesn't already join k, join them together. + // Otherwise delete the connection to the current + // vertex from j and k. + a=mep[2][5*i+2];b=mep[2][5*i+3];i=mep[2][5*i+4]; + if(l==nu[j]) { + ed[j][a]=k; + ed[k][b]=j; + ed[j][nu[j]+a]=b; + ed[k][nu[k]+b]=a; + } else { + if(!delete_connection(vc,j,a,false)) return false; + if(!delete_connection(vc,k,b,true)) return false; + } + + // Compact the memory + --p; + if(up==i) up=0; + if(p!=i) { + if(up==p) up=i; + pts[3*i]=pts[3*p]; + pts[3*i+1]=pts[3*p+1]; + pts[3*i+2]=pts[3*p+2]; + for(k=0;k<nu[p];k++) ed[ed[p][k]][ed[p][nu[p]+k]]=i; + vc.n_copy_pointer(i,p); + ed[i]=ed[p]; + nu[i]=nu[p]; + ed[i][nu[i]<<1]=i; + } + + // Collapse any order 1 vertices if they were created + if(!collapse_order1(vc)) return false; + } + return true; +} + +/** Order one vertices can potentially be created during the order two collapse + * routine. This routine keeps removing them until there are none left. + * \return False if the vertex removal was unsuccessful, indicative of the cell + * having zero volume and disappearing; true if the vertex removal was + * successful. */ +template<class vc_class> +inline bool voronoicell_base::collapse_order1(vc_class &vc) { + int i,j,k; + while(mec[1]>0) { + up=0; +#if VOROPP_VERBOSE >=1 + fputs("Order one collapse\n",stderr); +#endif + i=--mec[1]; + j=mep[1][3*i];k=mep[1][3*i+1]; + i=mep[1][3*i+2]; + if(!delete_connection(vc,j,k,false)) return false; + --p; + if(up==i) up=0; + if(p!=i) { + if(up==p) up=i; + pts[3*i]=pts[3*p]; + pts[3*i+1]=pts[3*p+1]; + pts[3*i+2]=pts[3*p+2]; + for(k=0;k<nu[p];k++) ed[ed[p][k]][ed[p][nu[p]+k]]=i; + vc.n_copy_pointer(i,p); + ed[i]=ed[p]; + nu[i]=nu[p]; + ed[i][nu[i]<<1]=i; + } + } + return true; +} + +/** This routine deletes the kth edge of vertex j and reorganizes the memory. + * If the neighbor computation is enabled, we also have to supply an handedness + * flag to decide whether to preserve the plane on the left or right of the + * connection. + * \return False if a zero order vertex was formed, indicative of the cell + * disappearing; true if the vertex removal was successful. */ +template<class vc_class> +inline bool voronoicell_base::delete_connection(vc_class &vc,int j,int k,bool hand) { + int q=hand?k:cycle_up(k,j); + int i=nu[j]-1,l,*edp,*edd,m; +#if VOROPP_VERBOSE >=1 + if(i<1) { + fputs("Zero order vertex formed\n",stderr); + return false; + } +#endif + if(mec[i]==mem[i]) add_memory(vc,i,ds2); + vc.n_set_aux1(i); + for(l=0;l<q;l++) vc.n_copy_aux1(j,l); + while(l<i) { + vc.n_copy_aux1_shift(j,l); + l++; + } + edp=mep[i]+((i<<1)+1)*mec[i]++; + edp[i<<1]=j; + for(l=0;l<k;l++) { + edp[l]=ed[j][l]; + edp[l+i]=ed[j][l+nu[j]]; + } + while(l<i) { + m=ed[j][l+1]; + edp[l]=m; + k=ed[j][l+nu[j]+1]; + edp[l+i]=k; + ed[m][nu[m]+k]--; + l++; + } + + edd=mep[nu[j]]+((nu[j]<<1)+1)*--mec[nu[j]]; + for(l=0;l<=(nu[j]<<1);l++) ed[j][l]=edd[l]; + vc.n_set_aux2_copy(j,nu[j]); + vc.n_set_to_aux2(edd[nu[j]<<1]); + vc.n_set_to_aux1(j); + ed[edd[nu[j]<<1]]=edd; + ed[j]=edp; + nu[j]=i; + return true; +} + +/** Calculates the volume of the Voronoi cell, by decomposing the cell into + * tetrahedra extending outward from the zeroth vertex, whose volumes are + * evaluated using a scalar triple product. + * \return A floating point number holding the calculated volume. */ +double voronoicell_base::volume() { + const double fe=1/48.0; + double vol=0; + int i,j,k,l,m,n; + double ux,uy,uz,vx,vy,vz,wx,wy,wz; + for(i=1;i<p;i++) { + ux=*pts-pts[3*i]; + uy=pts[1]-pts[3*i+1]; + uz=pts[2]-pts[3*i+2]; + for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + vx=pts[3*k]-*pts; + vy=pts[3*k+1]-pts[1]; + vz=pts[3*k+2]-pts[2]; + m=ed[k][l];ed[k][l]=-1-m; + while(m!=i) { + n=cycle_up(ed[k][nu[k]+l],m); + wx=pts[3*m]-*pts; + wy=pts[3*m+1]-pts[1]; + wz=pts[3*m+2]-pts[2]; + vol+=ux*vy*wz+uy*vz*wx+uz*vx*wy-uz*vy*wx-uy*vx*wz-ux*vz*wy; + k=m;l=n;vx=wx;vy=wy;vz=wz; + m=ed[k][l];ed[k][l]=-1-m; + } + } + } + } + reset_edges(); + return vol*fe; +} + +/** Calculates the areas of each face of the Voronoi cell and prints the + * results to an output stream. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::face_areas(std::vector<double> &v) { + double area; + v.clear(); + int i,j,k,l,m,n; + double ux,uy,uz,vx,vy,vz,wx,wy,wz; + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + area=0; + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + m=ed[k][l];ed[k][l]=-1-m; + while(m!=i) { + n=cycle_up(ed[k][nu[k]+l],m); + ux=pts[3*k]-pts[3*i]; + uy=pts[3*k+1]-pts[3*i+1]; + uz=pts[3*k+2]-pts[3*i+2]; + vx=pts[3*m]-pts[3*i]; + vy=pts[3*m+1]-pts[3*i+1]; + vz=pts[3*m+2]-pts[3*i+2]; + wx=uy*vz-uz*vy; + wy=uz*vx-ux*vz; + wz=ux*vy-uy*vx; + area+=sqrt(wx*wx+wy*wy+wz*wz); + k=m;l=n; + m=ed[k][l];ed[k][l]=-1-m; + } + v.push_back(0.125*area); + } + } + reset_edges(); +} + + +/** Calculates the total surface area of the Voronoi cell. + * \return The computed area. */ +double voronoicell_base::surface_area() { + double area=0; + int i,j,k,l,m,n; + double ux,uy,uz,vx,vy,vz,wx,wy,wz; + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + m=ed[k][l];ed[k][l]=-1-m; + while(m!=i) { + n=cycle_up(ed[k][nu[k]+l],m); + ux=pts[3*k]-pts[3*i]; + uy=pts[3*k+1]-pts[3*i+1]; + uz=pts[3*k+2]-pts[3*i+2]; + vx=pts[3*m]-pts[3*i]; + vy=pts[3*m+1]-pts[3*i+1]; + vz=pts[3*m+2]-pts[3*i+2]; + wx=uy*vz-uz*vy; + wy=uz*vx-ux*vz; + wz=ux*vy-uy*vx; + area+=sqrt(wx*wx+wy*wy+wz*wz); + k=m;l=n; + m=ed[k][l];ed[k][l]=-1-m; + } + } + } + reset_edges(); + return 0.125*area; +} + + +/** Calculates the centroid of the Voronoi cell, by decomposing the cell into + * tetrahedra extending outward from the zeroth vertex. + * \param[out] (cx,cy,cz) references to floating point numbers in which to + * pass back the centroid vector. */ +void voronoicell_base::centroid(double &cx,double &cy,double &cz) { + double tvol,vol=0;cx=cy=cz=0; + int i,j,k,l,m,n; + double ux,uy,uz,vx,vy,vz,wx,wy,wz; + for(i=1;i<p;i++) { + ux=*pts-pts[3*i]; + uy=pts[1]-pts[3*i+1]; + uz=pts[2]-pts[3*i+2]; + for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + vx=pts[3*k]-*pts; + vy=pts[3*k+1]-pts[1]; + vz=pts[3*k+2]-pts[2]; + m=ed[k][l];ed[k][l]=-1-m; + while(m!=i) { + n=cycle_up(ed[k][nu[k]+l],m); + wx=pts[3*m]-*pts; + wy=pts[3*m+1]-pts[1]; + wz=pts[3*m+2]-pts[2]; + tvol=ux*vy*wz+uy*vz*wx+uz*vx*wy-uz*vy*wx-uy*vx*wz-ux*vz*wy; + vol+=tvol; + cx+=(wx+vx-ux)*tvol; + cy+=(wy+vy-uy)*tvol; + cz+=(wz+vz-uz)*tvol; + k=m;l=n;vx=wx;vy=wy;vz=wz; + m=ed[k][l];ed[k][l]=-1-m; + } + } + } + } + reset_edges(); + if(vol>tolerance_sq) { + vol=0.125/vol; + cx=cx*vol+0.5*(*pts); + cy=cy*vol+0.5*pts[1]; + cz=cz*vol+0.5*pts[2]; + } else cx=cy=cz=0; +} + +/** Computes the maximum radius squared of a vertex from the center of the + * cell. It can be used to determine when enough particles have been testing an + * all planes that could cut the cell have been considered. + * \return The maximum radius squared of a vertex.*/ +double voronoicell_base::max_radius_squared() { + double r,s,*ptsp=pts+3,*ptse=pts+3*p; + r=*pts*(*pts)+pts[1]*pts[1]+pts[2]*pts[2]; + while(ptsp<ptse) { + s=*ptsp*(*ptsp);ptsp++; + s+=*ptsp*(*ptsp);ptsp++; + s+=*ptsp*(*ptsp);ptsp++; + if(s>r) r=s; + } + return r; +} + +/** Calculates the total edge distance of the Voronoi cell. + * \return A floating point number holding the calculated distance. */ +double voronoicell_base::total_edge_distance() { + int i,j,k; + double dis=0,dx,dy,dz; + for(i=0;i<p-1;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>i) { + dx=pts[3*k]-pts[3*i]; + dy=pts[3*k+1]-pts[3*i+1]; + dz=pts[3*k+2]-pts[3*i+2]; + dis+=sqrt(dx*dx+dy*dy+dz*dz); + } + } + return 0.5*dis; +} + +/** Outputs the edges of the Voronoi cell in POV-Ray format to an open file + * stream, displacing the cell by given vector. + * \param[in] (x,y,z) a displacement vector to be added to the cell's position. + * \param[in] fp a file handle to write to. */ +void voronoicell_base::draw_pov(double x,double y,double z,FILE* fp) { + int i,j,k;double *ptsp=pts,*pt2; + char posbuf1[128],posbuf2[128]; + for(i=0;i<p;i++,ptsp+=3) { + sprintf(posbuf1,"%g,%g,%g",x+*ptsp*0.5,y+ptsp[1]*0.5,z+ptsp[2]*0.5); + fprintf(fp,"sphere{<%s>,r}\n",posbuf1); + for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k<i) { + pt2=pts+3*k; + sprintf(posbuf2,"%g,%g,%g",x+*pt2*0.5,y+0.5*pt2[1],z+0.5*pt2[2]); + if(strcmp(posbuf1,posbuf2)!=0) fprintf(fp,"cylinder{<%s>,<%s>,r}\n",posbuf1,posbuf2); + } + } + } +} + +/** Outputs the edges of the Voronoi cell in gnuplot format to an output stream. + * \param[in] (x,y,z) a displacement vector to be added to the cell's position. + * \param[in] fp a file handle to write to. */ +void voronoicell_base::draw_gnuplot(double x,double y,double z,FILE *fp) { + int i,j,k,l,m; + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + fprintf(fp,"%g %g %g\n",x+0.5*pts[3*i],y+0.5*pts[3*i+1],z+0.5*pts[3*i+2]); + l=i;m=j; + do { + ed[k][ed[l][nu[l]+m]]=-1-l; + ed[l][m]=-1-k; + l=k; + fprintf(fp,"%g %g %g\n",x+0.5*pts[3*k],y+0.5*pts[3*k+1],z+0.5*pts[3*k+2]); + } while (search_edge(l,m,k)); + fputs("\n\n",fp); + } + } + reset_edges(); +} + +inline bool voronoicell_base::search_edge(int l,int &m,int &k) { + for(m=0;m<nu[l];m++) { + k=ed[l][m]; + if(k>=0) return true; + } + return false; +} + +/** Outputs the Voronoi cell in the POV mesh2 format, described in section + * 1.3.2.2 of the POV-Ray documentation. The mesh2 output consists of a list of + * vertex vectors, followed by a list of triangular faces. The routine also + * makes use of the optional inside_vector specification, which makes the mesh + * object solid, so the the POV-Ray Constructive Solid Geometry (CSG) can be + * applied. + * \param[in] (x,y,z) a displacement vector to be added to the cell's position. + * \param[in] fp a file handle to write to. */ +void voronoicell_base::draw_pov_mesh(double x,double y,double z,FILE *fp) { + int i,j,k,l,m,n; + double *ptsp=pts; + fprintf(fp,"mesh2 {\nvertex_vectors {\n%d\n",p); + for(i=0;i<p;i++,ptsp+=3) fprintf(fp,",<%g,%g,%g>\n",x+*ptsp*0.5,y+ptsp[1]*0.5,z+ptsp[2]*0.5); + fprintf(fp,"}\nface_indices {\n%d\n",(p-2)<<1); + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + m=ed[k][l];ed[k][l]=-1-m; + while(m!=i) { + n=cycle_up(ed[k][nu[k]+l],m); + fprintf(fp,",<%d,%d,%d>\n",i,k,m); + k=m;l=n; + m=ed[k][l];ed[k][l]=-1-m; + } + } + } + fputs("}\ninside_vector <0,0,1>\n}\n",fp); + reset_edges(); +} + +/** Several routines in the class that gather cell-based statistics internally + * track their progress by flipping edges to negative so that they know what + * parts of the cell have already been tested. This function resets them back + * to positive. When it is called, it assumes that every edge in the routine + * should have already been flipped to negative, and it bails out with an + * internal error if it encounters a positive edge. */ +inline void voronoicell_base::reset_edges() { + int i,j; + for(i=0;i<p;i++) for(j=0;j<nu[i];j++) { + if(ed[i][j]>=0) voro_fatal_error("Edge reset routine found a previously untested edge",VOROPP_INTERNAL_ERROR); + ed[i][j]=-1-ed[i][j]; + } +} + +/** Checks to see if a given vertex is inside, outside or within the test + * plane. If the point is far away from the test plane, the routine immediately + * returns whether it is inside or outside. If the routine is close the the + * plane and within the specified tolerance, then the special check_marginal() + * routine is called. + * \param[in] n the vertex to test. + * \param[out] ans the result of the scalar product used in evaluating the + * location of the point. + * \return -1 if the point is inside the plane, 1 if the point is outside the + * plane, or 0 if the point is within the plane. */ +inline int voronoicell_base::m_test(int n,double &ans) { + double *pp=pts+n+(n<<1); + ans=*(pp++)*px; + ans+=*(pp++)*py; + ans+=*pp*pz-prsq; + if(ans<-tolerance2) { + return -1; + } else if(ans>tolerance2) { + return 1; + } + return check_marginal(n,ans); +} + +/** Checks to see if a given vertex is inside, outside or within the test + * plane, for the case when the point has been detected to be very close to the + * plane. The routine ensures that the returned results are always consistent + * with previous tests, by keeping a table of any marginal results. The routine + * first sees if the vertex is in the table, and if it finds a previously + * computed result it uses that. Otherwise, it computes a result for this + * vertex and adds it the table. + * \param[in] n the vertex to test. + * \param[in] ans the result of the scalar product used in evaluating + * the location of the point. + * \return -1 if the point is inside the plane, 1 if the point is outside the + * plane, or 0 if the point is within the plane. */ +int voronoicell_base::check_marginal(int n,double &ans) { + int i; + for(i=0;i<n_marg;i+=2) if(marg[i]==n) return marg[i+1]; + if(n_marg==current_marginal) { + current_marginal<<=1; + if(current_marginal>max_marginal) + voro_fatal_error("Marginal case buffer allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Marginal cases buffer scaled up to %d\n",i); +#endif + int *pmarg=new int[current_marginal]; + for(int j=0;j<n_marg;j++) pmarg[j]=marg[j]; + delete [] marg; + marg=pmarg; + } + marg[n_marg++]=n; + marg[n_marg++]=ans>tolerance?1:(ans<-tolerance?-1:0); + return marg[n_marg-1]; +} + +/** For each face of the Voronoi cell, this routine prints the out the normal + * vector of the face, and scales it to the distance from the cell center to + * that plane. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::normals(std::vector<double> &v) { + int i,j,k; + v.clear(); + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) normals_search(v,i,j,k); + } + reset_edges(); +} + +/** This inline routine is called by normals(). It attempts to construct a + * single normal vector that is associated with a particular face. It first + * traces around the face, trying to find two vectors along the face edges + * whose vector product is above the numerical tolerance. It then constructs + * the normal vector using this product. If the face is too small, and none of + * the vector products are large enough, the routine may return (0,0,0) as the + * normal vector. + * \param[in] v the vector to store the results in. + * \param[in] i the initial vertex of the face to test. + * \param[in] j the index of an edge of the vertex. + * \param[in] k the neighboring vertex of i, set to ed[i][j]. */ +inline void voronoicell_base::normals_search(std::vector<double> &v,int i,int j,int k) { + ed[i][j]=-1-k; + int l=cycle_up(ed[i][nu[i]+j],k),m; + double ux,uy,uz,vx,vy,vz,wx,wy,wz,wmag; + do { + m=ed[k][l];ed[k][l]=-1-m; + ux=pts[3*m]-pts[3*k]; + uy=pts[3*m+1]-pts[3*k+1]; + uz=pts[3*m+2]-pts[3*k+2]; + + // Test to see if the length of this edge is above the tolerance + if(ux*ux+uy*uy+uz*uz>tolerance_sq) { + while(m!=i) { + l=cycle_up(ed[k][nu[k]+l],m); + k=m;m=ed[k][l];ed[k][l]=-1-m; + vx=pts[3*m]-pts[3*k]; + vy=pts[3*m+1]-pts[3*k+1]; + vz=pts[3*m+2]-pts[3*k+2]; + + // Construct the vector product of this edge with + // the previous one + wx=uz*vy-uy*vz; + wy=ux*vz-uz*vx; + wz=uy*vx-ux*vy; + wmag=wx*wx+wy*wy+wz*wz; + + // Test to see if this vector product of the + // two edges is above the tolerance + if(wmag>tolerance_sq) { + + // Construct the normal vector and print it + wmag=1/sqrt(wmag); + v.push_back(wx*wmag); + v.push_back(wy*wmag); + v.push_back(wz*wmag); + + // Mark all of the remaining edges of this + // face and exit + while(m!=i) { + l=cycle_up(ed[k][nu[k]+l],m); + k=m;m=ed[k][l];ed[k][l]=-1-m; + } + return; + } + } + v.push_back(0); + v.push_back(0); + v.push_back(0); + return; + } + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + v.push_back(0); + v.push_back(0); + v.push_back(0); +} + + +/** Returns the number of faces of a computed Voronoi cell. + * \return The number of faces. */ +int voronoicell_base::number_of_faces() { + int i,j,k,l,m,s=0; + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + s++; + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + + } + } + reset_edges(); + return s; +} + +/** Returns a vector of the vertex orders. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::vertex_orders(std::vector<int> &v) { + v.resize(p); + for(int i=0;i<p;i++) v[i]=nu[i]; +} + +/** Outputs the vertex orders. + * \param[out] fp the file handle to write to. */ +void voronoicell_base::output_vertex_orders(FILE *fp) { + if(p>0) { + fprintf(fp,"%d",*nu); + for(int *nup=nu+1;nup<nu+p;nup++) fprintf(fp," %d",*nup); + } +} + +/** Returns a vector of the vertex vectors using the local coordinate system. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::vertices(std::vector<double> &v) { + v.resize(3*p); + double *ptsp=pts; + for(int i=0;i<3*p;i+=3) { + v[i]=*(ptsp++)*0.5; + v[i+1]=*(ptsp++)*0.5; + v[i+2]=*(ptsp++)*0.5; + } +} + +/** Outputs the vertex vectors using the local coordinate system. + * \param[out] fp the file handle to write to. */ +void voronoicell_base::output_vertices(FILE *fp) { + if(p>0) { + fprintf(fp,"(%g,%g,%g)",*pts*0.5,pts[1]*0.5,pts[2]*0.5); + for(double *ptsp=pts+3;ptsp<pts+3*p;ptsp+=3) fprintf(fp," (%g,%g,%g)",*ptsp*0.5,ptsp[1]*0.5,ptsp[2]*0.5); + } +} + + +/** Returns a vector of the vertex vectors in the global coordinate system. + * \param[out] v the vector to store the results in. + * \param[in] (x,y,z) the position vector of the particle in the global + * coordinate system. */ +void voronoicell_base::vertices(double x,double y,double z,std::vector<double> &v) { + v.resize(3*p); + double *ptsp=pts; + for(int i=0;i<3*p;i+=3) { + v[i]=x+*(ptsp++)*0.5; + v[i+1]=y+*(ptsp++)*0.5; + v[i+2]=z+*(ptsp++)*0.5; + } +} + +/** Outputs the vertex vectors using the global coordinate system. + * \param[out] fp the file handle to write to. + * \param[in] (x,y,z) the position vector of the particle in the global + * coordinate system. */ +void voronoicell_base::output_vertices(double x,double y,double z,FILE *fp) { + if(p>0) { + fprintf(fp,"(%g,%g,%g)",x+*pts*0.5,y+pts[1]*0.5,z+pts[2]*0.5); + for(double *ptsp=pts+3;ptsp<pts+3*p;ptsp+=3) fprintf(fp," (%g,%g,%g)",x+*ptsp*0.5,y+ptsp[1]*0.5,z+ptsp[2]*0.5); + } +} + +/** This routine returns the perimeters of each face. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::face_perimeters(std::vector<double> &v) { + v.clear(); + int i,j,k,l,m; + double dx,dy,dz,perim; + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + dx=pts[3*k]-pts[3*i]; + dy=pts[3*k+1]-pts[3*i+1]; + dz=pts[3*k+2]-pts[3*i+2]; + perim=sqrt(dx*dx+dy*dy+dz*dz); + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + m=ed[k][l]; + dx=pts[3*m]-pts[3*k]; + dy=pts[3*m+1]-pts[3*k+1]; + dz=pts[3*m+2]-pts[3*k+2]; + perim+=sqrt(dx*dx+dy*dy+dz*dz); + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + v.push_back(0.5*perim); + } + } + reset_edges(); +} + +/** For each face, this routine outputs a bracketed sequence of numbers + * containing a list of all the vertices that make up that face. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::face_vertices(std::vector<int> &v) { + int i,j,k,l,m,vp(0),vn; + v.clear(); + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + v.push_back(0); + v.push_back(i); + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + v.push_back(k); + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + vn=v.size(); + v[vp]=vn-vp-1; + vp=vn; + } + } + reset_edges(); +} + +/** Outputs a list of the number of edges in each face. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::face_orders(std::vector<int> &v) { + int i,j,k,l,m,q; + v.clear(); + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + q=1; + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + q++; + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + v.push_back(q);; + } + } + reset_edges(); +} + +/** Computes the number of edges that each face has and outputs a frequency + * table of the results. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::face_freq_table(std::vector<int> &v) { + int i,j,k,l,m,q; + v.clear(); + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + q=1; + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + q++; + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + if((unsigned int) q>=v.size()) v.resize(q+1,0); + v[q]++; + } + } + reset_edges(); +} + +/** This routine tests to see whether the cell intersects a plane by starting + * from the guess point up. If up intersects, then it immediately returns true. + * Otherwise, it calls the plane_intersects_track() routine. + * \param[in] (x,y,z) the normal vector to the plane. + * \param[in] rsq the distance along this vector of the plane. + * \return False if the plane does not intersect the plane, true if it does. */ +bool voronoicell_base::plane_intersects(double x,double y,double z,double rsq) { + double g=x*pts[3*up]+y*pts[3*up+1]+z*pts[3*up+2]; + if(g<rsq) return plane_intersects_track(x,y,z,rsq,g); + return true; +} + +/** This routine tests to see if a cell intersects a plane. It first tests a + * random sample of approximately sqrt(p)/4 points. If any of those are + * intersect, then it immediately returns true. Otherwise, it takes the closest + * point and passes that to plane_intersect_track() routine. + * \param[in] (x,y,z) the normal vector to the plane. + * \param[in] rsq the distance along this vector of the plane. + * \return False if the plane does not intersect the plane, true if it does. */ +bool voronoicell_base::plane_intersects_guess(double x,double y,double z,double rsq) { + up=0; + double g=x*pts[3*up]+y*pts[3*up+1]+z*pts[3*up+2]; + if(g<rsq) { + int ca=1,cc=p>>3,mp=1; + double m; + while(ca<cc) { + m=x*pts[3*mp]+y*pts[3*mp+1]+z*pts[3*mp+2]; + if(m>g) { + if(m>rsq) return true; + g=m;up=mp; + } + ca+=mp++; + } + return plane_intersects_track(x,y,z,rsq,g); + } + return true; +} + +/* This routine tests to see if a cell intersects a plane, by tracing over the cell from + * vertex to vertex, starting at up. It is meant to be called either by plane_intersects() + * or plane_intersects_track(), when those routines cannot immediately resolve the case. + * \param[in] (x,y,z) the normal vector to the plane. + * \param[in] rsq the distance along this vector of the plane. + * \param[in] g the distance of up from the plane. + * \return False if the plane does not intersect the plane, true if it does. */ +inline bool voronoicell_base::plane_intersects_track(double x,double y,double z,double rsq,double g) { + int count=0,ls,us,tp; + double t; + + // The test point is outside of the cutting space + for(us=0;us<nu[up];us++) { + tp=ed[up][us]; + t=x*pts[3*tp]+y*pts[3*tp+1]+z*pts[3*tp+2]; + if(t>g) { + ls=ed[up][nu[up]+us]; + up=tp; + while (t<rsq) { + if(++count>=p) { +#if VOROPP_VERBOSE >=1 + fputs("Bailed out of convex calculation",stderr); +#endif + for(tp=0;tp<p;tp++) if(x*pts[3*tp]+y*pts[3*tp+1]+z*pts[3*tp+2]>rsq) return true; + return false; + } + + // Test all the neighbors of the current point + // and find the one which is closest to the + // plane + for(us=0;us<ls;us++) { + tp=ed[up][us]; + g=x*pts[3*tp]+y*pts[3*tp+1]+z*pts[3*tp+2]; + if(g>t) break; + } + if(us==ls) { + us++; + while(us<nu[up]) { + tp=ed[up][us]; + g=x*pts[3*tp]+y*pts[3*tp+1]+z*pts[3*tp+2]; + if(g>t) break; + us++; + } + if(us==nu[up]) return false; + } + ls=ed[up][nu[up]+us];up=tp;t=g; + } + return true; + } + } + return false; +} + +/** Counts the number of edges of the Voronoi cell. + * \return the number of edges. */ +int voronoicell_base::number_of_edges() { + int edges=0,*nup=nu; + while(nup<nu+p) edges+=*(nup++); + return edges>>1; +} + +/** Outputs a custom string of information about the Voronoi cell. The string + * of information follows a similar style as the C printf command, and detailed + * information about its format is available at + * http://math.lbl.gov/voro++/doc/custom.html. + * \param[in] format the custom string to print. + * \param[in] i the ID of the particle associated with this Voronoi cell. + * \param[in] (x,y,z) the position of the particle associated with this Voronoi + * cell. + * \param[in] r a radius associated with the particle. + * \param[in] fp the file handle to write to. */ +void voronoicell_base::output_custom(const char *format,int i,double x,double y,double z,double r,FILE *fp) { + char *fmp=(const_cast<char*>(format)); + std::vector<int> vi; + std::vector<double> vd; + while(*fmp!=0) { + if(*fmp=='%') { + fmp++; + switch(*fmp) { + + // Particle-related output + case 'i': fprintf(fp,"%d",i);break; + case 'x': fprintf(fp,"%g",x);break; + case 'y': fprintf(fp,"%g",y);break; + case 'z': fprintf(fp,"%g",z);break; + case 'q': fprintf(fp,"%g %g %g",x,y,z);break; + case 'r': fprintf(fp,"%g",r);break; + + // Vertex-related output + case 'w': fprintf(fp,"%d",p);break; + case 'p': output_vertices(fp);break; + case 'P': output_vertices(x,y,z,fp);break; + case 'o': output_vertex_orders(fp);break; + case 'm': fprintf(fp,"%g",0.25*max_radius_squared());break; + + // Edge-related output + case 'g': fprintf(fp,"%d",number_of_edges());break; + case 'E': fprintf(fp,"%g",total_edge_distance());break; + case 'e': face_perimeters(vd);voro_print_vector(vd,fp);break; + + // Face-related output + case 's': fprintf(fp,"%d",number_of_faces());break; + case 'F': fprintf(fp,"%g",surface_area());break; + case 'A': { + face_freq_table(vi); + voro_print_vector(vi,fp); + } break; + case 'a': face_orders(vi);voro_print_vector(vi,fp);break; + case 'f': face_areas(vd);voro_print_vector(vd,fp);break; + case 't': { + face_vertices(vi); + voro_print_face_vertices(vi,fp); + } break; + case 'l': normals(vd); + voro_print_positions(vd,fp); + break; + case 'n': neighbors(vi); + voro_print_vector(vi,fp); + break; + + // Volume-related output + case 'v': fprintf(fp,"%g",volume());break; + case 'c': { + double cx,cy,cz; + centroid(cx,cy,cz); + fprintf(fp,"%g %g %g",cx,cy,cz); + } break; + case 'C': { + double cx,cy,cz; + centroid(cx,cy,cz); + fprintf(fp,"%g %g %g",x+cx,y+cy,z+cz); + } break; + + // End-of-string reached + case 0: fmp--;break; + + // The percent sign is not part of a + // control sequence + default: putc('%',fp);putc(*fmp,fp); + } + } else putc(*fmp,fp); + fmp++; + } + fputs("\n",fp); +} + +/** This initializes the class to be a rectangular box. It calls the base class + * initialization routine to set up the edge and vertex information, and then + * sets up the neighbor information, with initial faces being assigned ID + * numbers from -1 to -6. + * \param[in] (xmin,xmax) the minimum and maximum x coordinates. + * \param[in] (ymin,ymax) the minimum and maximum y coordinates. + * \param[in] (zmin,zmax) the minimum and maximum z coordinates. */ +void voronoicell_neighbor::init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax) { + init_base(xmin,xmax,ymin,ymax,zmin,zmax); + int *q=mne[3]; + *q=-5;q[1]=-3;q[2]=-1; + q[3]=-5;q[4]=-2;q[5]=-3; + q[6]=-5;q[7]=-1;q[8]=-4; + q[9]=-5;q[10]=-4;q[11]=-2; + q[12]=-6;q[13]=-1;q[14]=-3; + q[15]=-6;q[16]=-3;q[17]=-2; + q[18]=-6;q[19]=-4;q[20]=-1; + q[21]=-6;q[22]=-2;q[23]=-4; + *ne=q;ne[1]=q+3;ne[2]=q+6;ne[3]=q+9; + ne[4]=q+12;ne[5]=q+15;ne[6]=q+18;ne[7]=q+21; +} + +/** This initializes the class to be an octahedron. It calls the base class + * initialization routine to set up the edge and vertex information, and then + * sets up the neighbor information, with the initial faces being assigned ID + * numbers from -1 to -8. + * \param[in] l The distance from the octahedron center to a vertex. Six + * vertices are initialized at (-l,0,0), (l,0,0), (0,-l,0), + * (0,l,0), (0,0,-l), and (0,0,l). */ +void voronoicell_neighbor::init_octahedron(double l) { + init_octahedron_base(l); + int *q=mne[4]; + *q=-5;q[1]=-6;q[2]=-7;q[3]=-8; + q[4]=-1;q[5]=-2;q[6]=-3;q[7]=-4; + q[8]=-6;q[9]=-5;q[10]=-2;q[11]=-1; + q[12]=-8;q[13]=-7;q[14]=-4;q[15]=-3; + q[16]=-5;q[17]=-8;q[18]=-3;q[19]=-2; + q[20]=-7;q[21]=-6;q[22]=-1;q[23]=-4; + *ne=q;ne[1]=q+4;ne[2]=q+8;ne[3]=q+12;ne[4]=q+16;ne[5]=q+20; +} + +/** This initializes the class to be a tetrahedron. It calls the base class + * initialization routine to set up the edge and vertex information, and then + * sets up the neighbor information, with the initial faces being assigned ID + * numbers from -1 to -4. + * \param (x0,y0,z0) a position vector for the first vertex. + * \param (x1,y1,z1) a position vector for the second vertex. + * \param (x2,y2,z2) a position vector for the third vertex. + * \param (x3,y3,z3) a position vector for the fourth vertex. */ +void voronoicell_neighbor::init_tetrahedron(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3) { + init_tetrahedron_base(x0,y0,z0,x1,y1,z1,x2,y2,z2,x3,y3,z3); + int *q=mne[3]; + *q=-4;q[1]=-3;q[2]=-2; + q[3]=-3;q[4]=-4;q[5]=-1; + q[6]=-4;q[7]=-2;q[8]=-1; + q[9]=-2;q[10]=-3;q[11]=-1; + *ne=q;ne[1]=q+3;ne[2]=q+6;ne[3]=q+9; +} + +/** This routine checks to make sure the neighbor information of each face is + * consistent. */ +void voronoicell_neighbor::check_facets() { + int i,j,k,l,m,q; + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + ed[i][j]=-1-k; + q=ne[i][j]; + l=cycle_up(ed[i][nu[i]+j],k); + do { + m=ed[k][l]; + ed[k][l]=-1-m; + if(ne[k][l]!=q) fprintf(stderr,"Facet error at (%d,%d)=%d, started from (%d,%d)=%d\n",k,l,ne[k][l],i,j,q); + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + } + } + reset_edges(); +} + +/** The class constructor allocates memory for storing neighbor information. */ +voronoicell_neighbor::voronoicell_neighbor() { + int i; + mne=new int*[current_vertex_order]; + ne=new int*[current_vertices]; + for(i=0;i<3;i++) mne[i]=new int[init_n_vertices*i]; + mne[3]=new int[init_3_vertices*3]; + for(i=4;i<current_vertex_order;i++) mne[i]=new int[init_n_vertices*i]; +} + +/** The class destructor frees the dynamically allocated memory for storing + * neighbor information. */ +voronoicell_neighbor::~voronoicell_neighbor() { + for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mne[i]; + delete [] mne; + delete [] ne; +} + +/** Computes a vector list of neighbors. */ +void voronoicell_neighbor::neighbors(std::vector<int> &v) { + v.clear(); + int i,j,k,l,m; + for(i=1;i<p;i++) for(j=0;j<nu[i];j++) { + k=ed[i][j]; + if(k>=0) { + v.push_back(ne[i][j]); + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + } + } + reset_edges(); +} + +/** Prints the vertices, their edges, the relation table, and also notifies if + * any memory errors are visible. */ +void voronoicell_base::print_edges() { + int j; + double *ptsp=pts; + for(int i=0;i<p;i++,ptsp+=3) { + printf("%d %d ",i,nu[i]); + for(j=0;j<nu[i];j++) printf(" %d",ed[i][j]); + printf(" "); + while(j<(nu[i]<<1)) printf(" %d",ed[i][j]); + printf(" %d",ed[i][j]); + print_edges_neighbors(i); + printf(" %g %g %g %p",*ptsp,ptsp[1],ptsp[2],(void*) ed[i]); + if(ed[i]>=mep[nu[i]]+mec[nu[i]]*((nu[i]<<1)+1)) puts(" Memory error"); + else puts(""); + } +} + +/** This prints out the neighbor information for vertex i. */ +void voronoicell_neighbor::print_edges_neighbors(int i) { + if(nu[i]>0) { + int j=0; + printf(" ("); + while(j<nu[i]-1) printf("%d,",ne[i][j++]); + printf("%d)",ne[i][j]); + } else printf(" ()"); +} + +// Explicit instantiation +template bool voronoicell_base::nplane(voronoicell&,double,double,double,double,int); +template bool voronoicell_base::nplane(voronoicell_neighbor&,double,double,double,double,int); +template void voronoicell_base::check_memory_for_copy(voronoicell&,voronoicell_base*); +template void voronoicell_base::check_memory_for_copy(voronoicell_neighbor&,voronoicell_base*); + +} diff --git a/contrib/voro++/src/cmd_line.cc b/contrib/voro++/src/cmd_line.cc new file mode 100644 index 0000000000000000000000000000000000000000..d645d7028c69ef795ff4cf04584d7856b7250158 --- /dev/null +++ b/contrib/voro++/src/cmd_line.cc @@ -0,0 +1,498 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file cmd_line.cc + * \brief Source code for the command-line utility. */ + +#include <cstring> + +#include "voro++.hh" +using namespace voro; + +enum blocks_mode { + none, + length_scale, + specified +}; + +// A maximum allowed number of regions, to prevent enormous amounts of memory +// being allocated +const int max_regions=16777216; + +// This message gets displayed if the user requests the help flag +void help_message() { + puts("Voro++ version 0.4.5, by Chris H. Rycroft (UC Berkeley/LBL)\n\n" + "Syntax: voro++ [options] <x_min> <x_max> <y_min>\n" + " <y_max> <z_min> <z_max> <filename>\n\n" + "By default, the utility reads in the input file of particle IDs and positions,\n" + "computes the Voronoi cell for each, and then creates <filename.vol> with an\n" + "additional column containing the volume of each Voronoi cell.\n\n" + "Available options:\n" + " -c <str> : Specify a custom output string\n" + " -g : Turn on the gnuplot output to <filename.gnu>\n" + " -h/--help : Print this information\n" + " -hc : Print information about custom output\n" + " -l <len> : Manually specify a length scale to configure the internal\n" + " computational grid\n" + " -m <mem> : Manually choose the memory allocation per grid block\n" + " (default 8)\n" + " -n [3] : Manually specify the internal grid size\n" + " -o : Ensure that the output file has the same order as the input\n" + " file\n" + " -p : Make container periodic in all three directions\n" + " -px : Make container periodic in the x direction\n" + " -py : Make container periodic in the y direction\n" + " -pz : Make container periodic in the z direction\n" + " -r : Assume the input file has an extra coordinate for radii\n" + " -v : Verbose output\n" + " --version : Print version information\n" + " -wb [6] : Add six plane wall objects to make rectangular box containing\n" + " the space x1<x<x2, x3<y<x4, x5<z<x6\n" + " -wc [7] : Add a cylinder wall object, centered on (x1,x2,x3),\n" + " pointing in (x4,x5,x6), radius x7\n" + " -wo [7] : Add a conical wall object, apex at (x1,x2,x3), axis\n" + " along (x4,x5,x6), angle x7 in radians\n" + " -ws [4] : Add a sphere wall object, centered on (x1,x2,x3),\n" + " with radius x4\n" + " -wp [4] : Add a plane wall object, with normal (x1,x2,x3),\n" + " and displacement x4\n" + " -y : Save POV-Ray particles to <filename_p.pov> and POV-Ray Voronoi\n" + " cells to <filename_v.pov>\n" + " -yp : Save only POV-Ray particles to <filename_p.pov>\n" + " -yv : Save only POV-Ray Voronoi cells to <filename_v.pov>"); +} + +// This message gets displayed if the user requests information about doing +// custom output +void custom_output_message() { + puts("The \"-c\" option allows a string to be specified that will customize the output\n" + "file to contain a variety of statistics about each computed Voronoi cell. The\n" + "string is similar to the standard C printf() function, made up of text with\n" + "additional control sequences that begin with percentage signs that are expanded\n" + "to different statistics. See http://math.lbl.gov/voro++/doc/custom.html for more\n" + "information.\n" + "\nParticle-related:\n" + " %i The particle ID number\n" + " %x The x coordinate of the particle\n" + " %y The y coordinate of the particle\n" + " %z The z coordinate of the particle\n" + " %q The position vector of the particle, short for \"%x %y %z\"\n" + " %r The radius of the particle (only printed if -p enabled)\n" + "\nVertex-related:\n" + " %w The number of vertices in the Voronoi cell\n" + " %p A list of the vertices of the Voronoi cell in the format (x,y,z),\n" + " relative to the particle center\n" + " %P A list of the vertices of the Voronoi cell in the format (x,y,z),\n" + " relative to the global coordinate system\n" + " %o A list of the orders of each vertex\n" + " %m The maximum radius squared of a vertex position, relative to the\n" + " particle center\n" + "\nEdge-related:\n" + " %g The number of edges of the Voronoi cell\n" + " %E The total edge distance\n" + " %e A list of perimeters of each face\n" + "\nFace-related:\n" + " %s The number of faces of the Voronoi cell\n" + " %F The total surface area of the Voronoi cell\n" + " %A A frequency table of the number of edges for each face\n" + " %a A list of the number of edges for each face\n" + " %f A list of areas of each face\n" + " %t A list of bracketed sequences of vertices that make up each face\n" + " %l A list of normal vectors for each face\n" + " %n A list of neighboring particle or wall IDs corresponding to each face\n" + "\nVolume-related:\n" + " %v The volume of the Voronoi cell\n" + " %c The centroid of the Voronoi cell, relative to the particle center\n" + " %C The centroid of the Voronoi cell, in the global coordinate system"); +} + +// Ths message is displayed if the user requests version information +void version_message() { + puts("Voro++ version 0.4.5 (July 27th 2012)"); +} + +// Prints an error message. This is called when the program is unable to make +// sense of the command-line options. +void error_message() { + fputs("voro++: Unrecognized command-line options; type \"voro++ -h\" for more\ninformation.\n",stderr); +} + +// Carries out the Voronoi computation and outputs the results to the requested +// files +template<class c_loop,class c_class> +void cmd_line_output(c_loop &vl,c_class &con,const char* format,FILE* outfile,FILE* gnu_file,FILE* povp_file,FILE* povv_file,bool verbose,double &vol,int &vcc,int &tp) { + int pid,ps=con.ps;double x,y,z,r; + if(con.contains_neighbor(format)) { + voronoicell_neighbor c; + if(vl.start()) do if(con.compute_cell(c,vl)) { + vl.pos(pid,x,y,z,r); + if(outfile!=NULL) c.output_custom(format,pid,x,y,z,r,outfile); + if(gnu_file!=NULL) c.draw_gnuplot(x,y,z,gnu_file); + if(povp_file!=NULL) { + fprintf(povp_file,"// id %d\n",pid); + if(ps==4) fprintf(povp_file,"sphere{<%g,%g,%g>,%g}\n",x,y,z,r); + else fprintf(povp_file,"sphere{<%g,%g,%g>,s}\n",x,y,z); + } + if(povv_file!=NULL) { + fprintf(povv_file,"// cell %d\n",pid); + c.draw_pov(x,y,z,povv_file); + } + if(verbose) {vol+=c.volume();vcc++;} + } while(vl.inc()); + } else { + voronoicell c; + if(vl.start()) do if(con.compute_cell(c,vl)) { + vl.pos(pid,x,y,z,r); + if(outfile!=NULL) c.output_custom(format,pid,x,y,z,r,outfile); + if(gnu_file!=NULL) c.draw_gnuplot(x,y,z,gnu_file); + if(povp_file!=NULL) { + fprintf(povp_file,"// id %d\n",pid); + if(ps==4) fprintf(povp_file,"sphere{<%g,%g,%g>,%g}\n",x,y,z,r); + else fprintf(povp_file,"sphere{<%g,%g,%g>,s}\n",x,y,z); + } + if(povv_file!=NULL) { + fprintf(povv_file,"// cell %d\n",pid); + c.draw_pov(x,y,z,povv_file); + } + if(verbose) {vol+=c.volume();vcc++;} + } while(vl.inc()); + } + if(verbose) tp=con.total_particles(); +} + +int main(int argc,char **argv) { + int i=1,j=-7,custom_output=0,nx,ny,nz,init_mem(8); + double ls=0; + blocks_mode bm=none; + bool gnuplot_output=false,povp_output=false,povv_output=false,polydisperse=false; + bool xperiodic=false,yperiodic=false,zperiodic=false,ordered=false,verbose=false; + pre_container *pcon=NULL;pre_container_poly *pconp=NULL; + wall_list wl; + + // If there's one argument, check to see if it's requesting help. + // Otherwise, bail out with an error. + if(argc==2) { + if(strcmp(argv[1],"-h")==0||strcmp(argv[1],"--help")==0) { + help_message();return 0; + } else if(strcmp(argv[1],"-hc")==0) { + custom_output_message();return 0; + } else if(strcmp(argv[1],"--version")==0) { + version_message();return 0; + } else { + error_message(); + return VOROPP_CMD_LINE_ERROR; + } + } + + // If there aren't enough command-line arguments, then bail out + // with an error. + if(argc<7) { + error_message(); + return VOROPP_CMD_LINE_ERROR; + } + + // We have enough arguments. Now start searching for command-line + // options. + while(i<argc-7) { + if(strcmp(argv[i],"-c")==0) { + if(i>=argc-8) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + if(custom_output==0) { + custom_output=++i; + } else { + fputs("voro++: multiple custom output strings detected\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + } else if(strcmp(argv[i],"-g")==0) { + gnuplot_output=true; + } else if(strcmp(argv[i],"-h")==0||strcmp(argv[i],"--help")==0) { + help_message();wl.deallocate();return 0; + } else if(strcmp(argv[i],"-hc")==0) { + custom_output_message();wl.deallocate();return 0; + } else if(strcmp(argv[i],"-l")==0) { + if(i>=argc-8) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + if(bm!=none) { + fputs("voro++: Conflicting options about grid setup (-l/-n)\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + bm=length_scale; + i++;ls=atof(argv[i]); + } else if(strcmp(argv[i],"-m")==0) { + i++;init_mem=atoi(argv[i]); + } else if(strcmp(argv[i],"-n")==0) { + if(i>=argc-10) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + if(bm!=none) { + fputs("voro++: Conflicting options about grid setup (-l/-n)\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + bm=specified; + i++; + nx=atoi(argv[i++]); + ny=atoi(argv[i++]); + nz=atoi(argv[i]); + if(nx<=0||ny<=0||nz<=0) { + fputs("voro++: Computational grid specified with -n must be greater than one\n" + "in each direction\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + } else if(strcmp(argv[i],"-o")==0) { + ordered=true; + } else if(strcmp(argv[i],"-p")==0) { + xperiodic=yperiodic=zperiodic=true; + } else if(strcmp(argv[i],"-px")==0) { + xperiodic=true; + } else if(strcmp(argv[i],"-py")==0) { + yperiodic=true; + } else if(strcmp(argv[i],"-pz")==0) { + zperiodic=true; + } else if(strcmp(argv[i],"-r")==0) { + polydisperse=true; + } else if(strcmp(argv[i],"-v")==0) { + verbose=true; + } else if(strcmp(argv[i],"--version")==0) { + version_message(); + wl.deallocate(); + return 0; + } else if(strcmp(argv[i],"-wb")==0) { + if(i>=argc-13) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + i++; + double w0=atof(argv[i++]),w1=atof(argv[i++]); + double w2=atof(argv[i++]),w3=atof(argv[i++]); + double w4=atof(argv[i++]),w5=atof(argv[i]); + wl.add_wall(new wall_plane(-1,0,0,-w0,j));j--; + wl.add_wall(new wall_plane(1,0,0,w1,j));j--; + wl.add_wall(new wall_plane(0,-1,0,-w2,j));j--; + wl.add_wall(new wall_plane(0,1,0,w3,j));j--; + wl.add_wall(new wall_plane(0,0,-1,-w4,j));j--; + wl.add_wall(new wall_plane(0,0,1,w5,j));j--; + } else if(strcmp(argv[i],"-ws")==0) { + if(i>=argc-11) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + i++; + double w0=atof(argv[i++]),w1=atof(argv[i++]); + double w2=atof(argv[i++]),w3=atof(argv[i]); + wl.add_wall(new wall_sphere(w0,w1,w2,w3,j)); + j--; + } else if(strcmp(argv[i],"-wp")==0) { + if(i>=argc-11) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + i++; + double w0=atof(argv[i++]),w1=atof(argv[i++]); + double w2=atof(argv[i++]),w3=atof(argv[i]); + wl.add_wall(new wall_plane(w0,w1,w2,w3,j)); + j--; + } else if(strcmp(argv[i],"-wc")==0) { + if(i>=argc-14) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + i++; + double w0=atof(argv[i++]),w1=atof(argv[i++]); + double w2=atof(argv[i++]),w3=atof(argv[i++]); + double w4=atof(argv[i++]),w5=atof(argv[i++]); + double w6=atof(argv[i]); + wl.add_wall(new wall_cylinder(w0,w1,w2,w3,w4,w5,w6,j)); + j--; + } else if(strcmp(argv[i],"-wo")==0) { + if(i>=argc-14) {error_message();wl.deallocate();return VOROPP_CMD_LINE_ERROR;} + i++; + double w0=atof(argv[i++]),w1=atof(argv[i++]); + double w2=atof(argv[i++]),w3=atof(argv[i++]); + double w4=atof(argv[i++]),w5=atof(argv[i++]); + double w6=atof(argv[i]); + wl.add_wall(new wall_cone(w0,w1,w2,w3,w4,w5,w6,j)); + j--; + } else if(strcmp(argv[i],"-y")==0) { + povp_output=povv_output=true; + } else if(strcmp(argv[i],"-yp")==0) { + povp_output=true; + } else if(strcmp(argv[i],"-yv")==0) { + povv_output=true; + } else { + wl.deallocate(); + error_message(); + return VOROPP_CMD_LINE_ERROR; + } + i++; + } + + // Check the memory guess is positive + if(init_mem<=0) { + fputs("voro++: The memory allocation must be positive\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + + // Read in the dimensions of the test box, and estimate the number of + // boxes to divide the region up into + double ax=atof(argv[i]),bx=atof(argv[i+1]); + double ay=atof(argv[i+2]),by=atof(argv[i+3]); + double az=atof(argv[i+4]),bz=atof(argv[i+5]); + + // Check that for each coordinate, the minimum value is smaller + // than the maximum value + if(bx<ax) { + fputs("voro++: Minimum x coordinate exceeds maximum x coordinate\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + if(by<ay) { + fputs("voro++: Minimum y coordinate exceeds maximum y coordinate\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + if(bz<az) { + fputs("voro++: Minimum z coordinate exceeds maximum z coordinate\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + + if(bm==none) { + if(polydisperse) { + pconp=new pre_container_poly(ax,bx,ay,by,az,bz,xperiodic,yperiodic,zperiodic); + pconp->import(argv[i+6]); + pconp->guess_optimal(nx,ny,nz); + } else { + pcon=new pre_container(ax,bx,ay,by,az,bz,xperiodic,yperiodic,zperiodic); + pcon->import(argv[i+6]); + pcon->guess_optimal(nx,ny,nz); + } + } else { + double nxf,nyf,nzf; + if(bm==length_scale) { + + // Check that the length scale is positive and + // reasonably large + if(ls<tolerance) { + fputs("voro++: ",stderr); + if(ls<0) { + fputs("The length scale must be positive\n",stderr); + } else { + fprintf(stderr,"The length scale is smaller than the safe limit of %g. Either\nincrease the particle length scale, or recompile with a different limit.\n",tolerance); + } + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + ls=0.6/ls; + nxf=(bx-ax)*ls+1; + nyf=(by-ay)*ls+1; + nzf=(bz-az)*ls+1; + + nx=int(nxf);ny=int(nyf);nz=int(nzf); + } else { + nxf=nx;nyf=ny;nzf=nz; + } + + // Compute the number regions based on the length scale + // provided. If the total number exceeds a cutoff then bail + // out, to prevent making a massive memory allocation. Do this + // test using floating point numbers, since huge integers could + // potentially wrap around to negative values. + if(nxf*nyf*nzf>max_regions) { + fprintf(stderr,"voro++: Number of computational blocks exceeds the maximum allowed of %d.\n" + "Either increase the particle length scale, or recompile with an increased\nmaximum.",max_regions); + wl.deallocate(); + return VOROPP_MEMORY_ERROR; + } + } + + // Check that the output filename is a sensible length + int flen=strlen(argv[i+6]); + if(flen>4096) { + fputs("voro++: Filename too long\n",stderr); + wl.deallocate(); + return VOROPP_CMD_LINE_ERROR; + } + + // Open files for output + char *buffer=new char[flen+7]; + sprintf(buffer,"%s.vol",argv[i+6]); + FILE *outfile=safe_fopen(buffer,"w"),*gnu_file,*povp_file,*povv_file; + if(gnuplot_output) { + sprintf(buffer,"%s.gnu",argv[i+6]); + gnu_file=safe_fopen(buffer,"w"); + } else gnu_file=NULL; + if(povp_output) { + sprintf(buffer,"%s_p.pov",argv[i+6]); + povp_file=safe_fopen(buffer,"w"); + } else povp_file=NULL; + if(povv_output) { + sprintf(buffer,"%s_v.pov",argv[i+6]); + povv_file=safe_fopen(buffer,"w"); + } else povv_file=NULL; + delete [] buffer; + + const char *c_str=(custom_output==0?(polydisperse?"%i %q %v %r":"%i %q %v"):argv[custom_output]); + + // Now switch depending on whether polydispersity was enabled, and + // whether output ordering is requested + double vol=0;int tp=0,vcc=0; + if(polydisperse) { + if(ordered) { + particle_order vo; + container_poly con(ax,bx,ay,by,az,bz,nx,ny,nz,xperiodic,yperiodic,zperiodic,init_mem); + con.add_wall(wl); + if(bm==none) { + pconp->setup(vo,con);delete pconp; + } else con.import(vo,argv[i+6]); + + c_loop_order vlo(con,vo); + cmd_line_output(vlo,con,c_str,outfile,gnu_file,povp_file,povv_file,verbose,vol,vcc,tp); + } else { + container_poly con(ax,bx,ay,by,az,bz,nx,ny,nz,xperiodic,yperiodic,zperiodic,init_mem); + con.add_wall(wl); + + if(bm==none) { + pconp->setup(con);delete pconp; + } else con.import(argv[i+6]); + + c_loop_all vla(con); + cmd_line_output(vla,con,c_str,outfile,gnu_file,povp_file,povv_file,verbose,vol,vcc,tp); + } + } else { + if(ordered) { + particle_order vo; + container con(ax,bx,ay,by,az,bz,nx,ny,nz,xperiodic,yperiodic,zperiodic,init_mem); + con.add_wall(wl); + if(bm==none) { + pcon->setup(vo,con);delete pcon; + } else con.import(vo,argv[i+6]); + + c_loop_order vlo(con,vo); + cmd_line_output(vlo,con,c_str,outfile,gnu_file,povp_file,povv_file,verbose,vol,vcc,tp); + } else { + container con(ax,bx,ay,by,az,bz,nx,ny,nz,xperiodic,yperiodic,zperiodic,init_mem); + con.add_wall(wl); + if(bm==none) { + pcon->setup(con);delete pcon; + } else con.import(argv[i+6]); + c_loop_all vla(con); + cmd_line_output(vla,con,c_str,outfile,gnu_file,povp_file,povv_file,verbose,vol,vcc,tp); + } + } + + // Print information if verbose output requested + if(verbose) { + printf("Container geometry : [%g:%g] [%g:%g] [%g:%g]\n" + "Computational grid size : %d by %d by %d (%s)\n" + "Filename : %s\n" + "Output string : %s%s\n",ax,bx,ay,by,az,bz,nx,ny,nz, + bm==none?"estimated from file":(bm==length_scale? + "estimated using length scale":"directly specified"), + argv[i+6],c_str,custom_output==0?" (default)":""); + printf("Total imported particles : %d (%.2g per grid block)\n" + "Total V. cells computed : %d\n" + "Total container volume : %g\n" + "Total V. cell volume : %g\n",tp,((double) tp)/(nx*ny*nz), + vcc,(bx-ax)*(by-ay)*(bz-az),vol); + } + + // Close output files + fclose(outfile); + if(gnu_file!=NULL) fclose(gnu_file); + if(povp_file!=NULL) fclose(povp_file); + if(povv_file!=NULL) fclose(povv_file); + return 0; +} + diff --git a/contrib/voro++/src/common.cc b/contrib/voro++/src/common.cc new file mode 100644 index 0000000000000000000000000000000000000000..781a6bf44a4deabb365c112ddc781f548f7f3c74 --- /dev/null +++ b/contrib/voro++/src/common.cc @@ -0,0 +1,90 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file common.cc + * \brief Implementations of the small helper functions. */ + +#include "common.hh" + +namespace voro { + +/** \brief Prints a vector of integers. + * + * Prints a vector of integers. + * \param[in] v the vector to print. + * \param[in] fp the file stream to print to. */ +void voro_print_vector(std::vector<int> &v,FILE *fp) { + int k=0,s=v.size(); + while(k+4<s) { + fprintf(fp,"%d %d %d %d ",v[k],v[k+1],v[k+2],v[k+3]); + k+=4; + } + if(k+3<=s) { + if(k+4==s) fprintf(fp,"%d %d %d %d",v[k],v[k+1],v[k+2],v[k+3]); + else fprintf(fp,"%d %d %d",v[k],v[k+1],v[k+2]); + } else { + if(k+2==s) fprintf(fp,"%d %d",v[k],v[k+1]); + else fprintf(fp,"%d",v[k]); + } +} + +/** \brief Prints a vector of doubles. + * + * Prints a vector of doubles. + * \param[in] v the vector to print. + * \param[in] fp the file stream to print to. */ +void voro_print_vector(std::vector<double> &v,FILE *fp) { + int k=0,s=v.size(); + while(k+4<s) { + fprintf(fp,"%g %g %g %g ",v[k],v[k+1],v[k+2],v[k+3]); + k+=4; + } + if(k+3<=s) { + if(k+4==s) fprintf(fp,"%g %g %g %g",v[k],v[k+1],v[k+2],v[k+3]); + else fprintf(fp,"%g %g %g",v[k],v[k+1],v[k+2]); + } else { + if(k+2==s) fprintf(fp,"%g %g",v[k],v[k+1]); + else fprintf(fp,"%g",v[k]); + } +} + +/** \brief Prints a vector a face vertex information. + * + * Prints a vector of face vertex information. A value is read, which + * corresponds to the number of vertices in the next face. The routine reads + * this number of values and prints them as a bracked list. This is repeated + * until the end of the vector is reached. + * \param[in] v the vector to interpret and print. + * \param[in] fp the file stream to print to. */ +void voro_print_face_vertices(std::vector<int> &v,FILE *fp) { + int j,k=0,l; + if(v.size()>0) { + l=v[k++]; + if(l<=1) { + if(l==1) fprintf(fp,"(%d)",v[k++]); + else fputs("()",fp); + } else { + j=k+l; + fprintf(fp,"(%d",v[k++]); + while(k<j) fprintf(fp,",%d",v[k++]); + fputs(")",fp); + } + while((unsigned int) k<v.size()) { + l=v[k++]; + if(l<=1) { + if(l==1) fprintf(fp," (%d)",v[k++]); + else fputs(" ()",fp); + } else { + j=k+l; + fprintf(fp," (%d",v[k++]); + while(k<j) fprintf(fp,",%d",v[k++]); + fputs(")",fp); + } + } + } +} + +} diff --git a/contrib/voro++/src/container.cc b/contrib/voro++/src/container.cc new file mode 100644 index 0000000000000000000000000000000000000000..3f112154496779a66f675a6a881c88494b317d11 --- /dev/null +++ b/contrib/voro++/src/container.cc @@ -0,0 +1,549 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file container.cc + * \brief Function implementations for the container and related classes. */ + +#include "container.hh" + +namespace voro { + +/** The class constructor sets up the geometry of container, initializing the + * minimum and maximum coordinates in each direction, and setting whether each + * direction is periodic or not. It divides the container into a rectangular + * grid of blocks, and allocates memory for each of these for storing particle + * positions and IDs. + * \param[in] (ax_,bx_) the minimum and maximum x coordinates. + * \param[in] (ay_,by_) the minimum and maximum y coordinates. + * \param[in] (az_,bz_) the minimum and maximum z coordinates. + * \param[in] (nx_,ny_,nz_) the number of grid blocks in each of the three + * coordinate directions. + * \param[in] (xperiodic_,yperiodic_,zperiodic_) flags setting whether the + * container is periodic in each + * coordinate direction. + * \param[in] init_mem the initial memory allocation for each block. + * \param[in] ps_ the number of floating point entries to store for each + * particle. */ +container_base::container_base(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int init_mem,int ps_) + : voro_base(nx_,ny_,nz_,(bx_-ax_)/nx_,(by_-ay_)/ny_,(bz_-az_)/nz_), + ax(ax_), bx(bx_), ay(ay_), by(by_), az(az_), bz(bz_), + xperiodic(xperiodic_), yperiodic(yperiodic_), zperiodic(zperiodic_), + id(new int*[nxyz]), p(new double*[nxyz]), co(new int[nxyz]), mem(new int[nxyz]), ps(ps_) { + int l; + for(l=0;l<nxyz;l++) co[l]=0; + for(l=0;l<nxyz;l++) mem[l]=init_mem; + for(l=0;l<nxyz;l++) id[l]=new int[init_mem]; + for(l=0;l<nxyz;l++) p[l]=new double[ps*init_mem]; +} + +/** The container destructor frees the dynamically allocated memory. */ +container_base::~container_base() { + int l; + for(l=0;l<nxyz;l++) delete [] p[l]; + for(l=0;l<nxyz;l++) delete [] id[l]; + delete [] id; + delete [] p; + delete [] co; + delete [] mem; +} + +/** The class constructor sets up the geometry of container. + * \param[in] (ax_,bx_) the minimum and maximum x coordinates. + * \param[in] (ay_,by_) the minimum and maximum y coordinates. + * \param[in] (az_,bz_) the minimum and maximum z coordinates. + * \param[in] (nx_,ny_,nz_) the number of grid blocks in each of the three + * coordinate directions. + * \param[in] (xperiodic_,yperiodic_,zperiodic_) flags setting whether the + * container is periodic in each + * coordinate direction. + * \param[in] init_mem the initial memory allocation for each block. */ +container::container(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int init_mem) + : container_base(ax_,bx_,ay_,by_,az_,bz_,nx_,ny_,nz_,xperiodic_,yperiodic_,zperiodic_,init_mem,3), + vc(*this,xperiodic_?2*nx_+1:nx_,yperiodic_?2*ny_+1:ny_,zperiodic_?2*nz_+1:nz_) {} + +/** The class constructor sets up the geometry of container. + * \param[in] (ax_,bx_) the minimum and maximum x coordinates. + * \param[in] (ay_,by_) the minimum and maximum y coordinates. + * \param[in] (az_,bz_) the minimum and maximum z coordinates. + * \param[in] (nx_,ny_,nz_) the number of grid blocks in each of the three + * coordinate directions. + * \param[in] (xperiodic_,yperiodic_,zperiodic_) flags setting whether the + * container is periodic in each + * coordinate direction. + * \param[in] init_mem the initial memory allocation for each block. */ +container_poly::container_poly(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int init_mem) + : container_base(ax_,bx_,ay_,by_,az_,bz_,nx_,ny_,nz_,xperiodic_,yperiodic_,zperiodic_,init_mem,4), + vc(*this,xperiodic_?2*nx_+1:nx_,yperiodic_?2*ny_+1:ny_,zperiodic_?2*nz_+1:nz_) {ppr=p;} + +/** Put a particle into the correct region of the container. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. */ +void container::put(int n,double x,double y,double z) { + int ijk; + if(put_locate_block(ijk,x,y,z)) { + id[ijk][co[ijk]]=n; + double *pp=p[ijk]+3*co[ijk]++; + *(pp++)=x;*(pp++)=y;*pp=z; + } +} + +/** Put a particle into the correct region of the container. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. + * \param[in] r the radius of the particle. */ +void container_poly::put(int n,double x,double y,double z,double r) { + int ijk; + if(put_locate_block(ijk,x,y,z)) { + id[ijk][co[ijk]]=n; + double *pp=p[ijk]+4*co[ijk]++; + *(pp++)=x;*(pp++)=y;*(pp++)=z;*pp=r; + if(max_radius<r) max_radius=r; + } +} + +/** Put a particle into the correct region of the container, also recording + * into which region it was stored. + * \param[in] vo the ordering class in which to record the region. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. */ +void container::put(particle_order &vo,int n,double x,double y,double z) { + int ijk; + if(put_locate_block(ijk,x,y,z)) { + id[ijk][co[ijk]]=n; + vo.add(ijk,co[ijk]); + double *pp=p[ijk]+3*co[ijk]++; + *(pp++)=x;*(pp++)=y;*pp=z; + } +} + +/** Put a particle into the correct region of the container, also recording + * into which region it was stored. + * \param[in] vo the ordering class in which to record the region. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. + * \param[in] r the radius of the particle. */ +void container_poly::put(particle_order &vo,int n,double x,double y,double z,double r) { + int ijk; + if(put_locate_block(ijk,x,y,z)) { + id[ijk][co[ijk]]=n; + vo.add(ijk,co[ijk]); + double *pp=p[ijk]+4*co[ijk]++; + *(pp++)=x;*(pp++)=y;*(pp++)=z;*pp=r; + if(max_radius<r) max_radius=r; + } +} + +/** This routine takes a particle position vector, tries to remap it into the + * primary domain. If successful, it computes the region into which it can be + * stored and checks that there is enough memory within this region to store + * it. + * \param[out] ijk the region index. + * \param[in,out] (x,y,z) the particle position, remapped into the primary + * domain if necessary. + * \return True if the particle can be successfully placed into the container, + * false otherwise. */ +bool container_base::put_locate_block(int &ijk,double &x,double &y,double &z) { + if(put_remap(ijk,x,y,z)) { + if(co[ijk]==mem[ijk]) add_particle_memory(ijk); + return true; + } +#if VOROPP_REPORT_OUT_OF_BOUNDS ==1 + fprintf(stderr,"Out of bounds: (x,y,z)=(%g,%g,%g)\n",x,y,z); +#endif + return false; +} + +/** Takes a particle position vector and computes the region index into which + * it should be stored. If the container is periodic, then the routine also + * maps the particle position to ensure it is in the primary domain. If the + * container is not periodic, the routine bails out. + * \param[out] ijk the region index. + * \param[in,out] (x,y,z) the particle position, remapped into the primary + * domain if necessary. + * \return True if the particle can be successfully placed into the container, + * false otherwise. */ +inline bool container_base::put_remap(int &ijk,double &x,double &y,double &z) { + int l; + + ijk=step_int((x-ax)*xsp); + if(xperiodic) {l=step_mod(ijk,nx);x+=boxx*(l-ijk);ijk=l;} + else if(ijk<0||ijk>=nx) return false; + + int j=step_int((y-ay)*ysp); + if(yperiodic) {l=step_mod(j,ny);y+=boxy*(l-j);j=l;} + else if(j<0||j>=ny) return false; + + int k=step_int((z-az)*zsp); + if(zperiodic) {l=step_mod(k,nz);z+=boxz*(l-k);k=l;} + else if(k<0||k>=nz) return false; + + ijk+=nx*j+nxy*k; + return true; +} + +/** Takes a position vector and attempts to remap it into the primary domain. + * \param[out] (ai,aj,ak) the periodic image displacement that the vector is in, + * with (0,0,0) corresponding to the primary domain. + * \param[out] (ci,cj,ck) the index of the block that the position vector is + * within, once it has been remapped. + * \param[in,out] (x,y,z) the position vector to consider, which is remapped + * into the primary domain during the routine. + * \param[out] ijk the block index that the vector is within. + * \return True if the particle is within the container or can be remapped into + * it, false if it lies outside of the container bounds. */ +inline bool container_base::remap(int &ai,int &aj,int &ak,int &ci,int &cj,int &ck,double &x,double &y,double &z,int &ijk) { + ci=step_int((x-ax)*xsp); + if(ci<0||ci>=nx) { + if(xperiodic) {ai=step_div(ci,nx);x-=ai*(bx-ax);ci-=ai*nx;} + else return false; + } else ai=0; + + cj=step_int((y-ay)*ysp); + if(cj<0||cj>=ny) { + if(yperiodic) {aj=step_div(cj,ny);y-=aj*(by-ay);cj-=aj*ny;} + else return false; + } else aj=0; + + ck=step_int((z-az)*zsp); + if(ck<0||ck>=nz) { + if(zperiodic) {ak=step_div(ck,nz);z-=ak*(bz-az);ck-=ak*nz;} + else return false; + } else ak=0; + + ijk=ci+nx*cj+nxy*ck; + return true; +} + +/** Takes a vector and finds the particle whose Voronoi cell contains that + * vector. This is equivalent to finding the particle which is nearest to the + * vector. Additional wall classes are not considered by this routine. + * \param[in] (x,y,z) the vector to test. + * \param[out] (rx,ry,rz) the position of the particle whose Voronoi cell + * contains the vector. If the container is periodic, + * this may point to a particle in a periodic image of + * the primary domain. + * \param[out] pid the ID of the particle. + * \return True if a particle was found. If the container has no particles, + * then the search will not find a Voronoi cell and false is returned. */ +bool container::find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid) { + int ai,aj,ak,ci,cj,ck,ijk; + particle_record w; + double mrs; + + // If the given vector lies outside the domain, but the container + // is periodic, then remap it back into the domain + if(!remap(ai,aj,ak,ci,cj,ck,x,y,z,ijk)) return false; + vc.find_voronoi_cell(x,y,z,ci,cj,ck,ijk,w,mrs); + + if(w.ijk!=-1) { + + // Assemble the position vector of the particle to be returned, + // applying a periodic remapping if necessary + if(xperiodic) {ci+=w.di;if(ci<0||ci>=nx) ai+=step_div(ci,nx);} + if(yperiodic) {cj+=w.dj;if(cj<0||cj>=ny) aj+=step_div(cj,ny);} + if(zperiodic) {ck+=w.dk;if(ck<0||ck>=nz) ak+=step_div(ck,nz);} + rx=p[w.ijk][3*w.l]+ai*(bx-ax); + ry=p[w.ijk][3*w.l+1]+aj*(by-ay); + rz=p[w.ijk][3*w.l+2]+ak*(bz-az); + pid=id[w.ijk][w.l]; + return true; + } + + // If no particle if found then just return false + return false; +} + +/** Takes a vector and finds the particle whose Voronoi cell contains that + * vector. Additional wall classes are not considered by this routine. + * \param[in] (x,y,z) the vector to test. + * \param[out] (rx,ry,rz) the position of the particle whose Voronoi cell + * contains the vector. If the container is periodic, + * this may point to a particle in a periodic image of + * the primary domain. + * \param[out] pid the ID of the particle. + * \return True if a particle was found. If the container has no particles, + * then the search will not find a Voronoi cell and false is returned. */ +bool container_poly::find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid) { + int ai,aj,ak,ci,cj,ck,ijk; + particle_record w; + double mrs; + + // If the given vector lies outside the domain, but the container + // is periodic, then remap it back into the domain + if(!remap(ai,aj,ak,ci,cj,ck,x,y,z,ijk)) return false; + vc.find_voronoi_cell(x,y,z,ci,cj,ck,ijk,w,mrs); + + if(w.ijk!=-1) { + + // Assemble the position vector of the particle to be returned, + // applying a periodic remapping if necessary + if(xperiodic) {ci+=w.di;if(ci<0||ci>=nx) ai+=step_div(ci,nx);} + if(yperiodic) {cj+=w.dj;if(cj<0||cj>=ny) aj+=step_div(cj,ny);} + if(zperiodic) {ck+=w.dk;if(ck<0||ck>=nz) ak+=step_div(ck,nz);} + rx=p[w.ijk][4*w.l]+ai*(bx-ax); + ry=p[w.ijk][4*w.l+1]+aj*(by-ay); + rz=p[w.ijk][4*w.l+2]+ak*(bz-az); + pid=id[w.ijk][w.l]; + return true; + } + + // If no particle if found then just return false + return false; +} + +/** Increase memory for a particular region. + * \param[in] i the index of the region to reallocate. */ +void container_base::add_particle_memory(int i) { + int l,nmem=mem[i]<<1; + + // Carry out a check on the memory allocation size, and + // print a status message if requested + if(nmem>max_particle_memory) + voro_fatal_error("Absolute maximum memory allocation exceeded",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=3 + fprintf(stderr,"Particle memory in region %d scaled up to %d\n",i,nmem); +#endif + + // Allocate new memory and copy in the contents of the old arrays + int *idp=new int[nmem]; + for(l=0;l<co[i];l++) idp[l]=id[i][l]; + double *pp=new double[ps*nmem]; + for(l=0;l<ps*co[i];l++) pp[l]=p[i][l]; + + // Update pointers and delete old arrays + mem[i]=nmem; + delete [] id[i];id[i]=idp; + delete [] p[i];p[i]=pp; +} + +/** Import a list of particles from an open file stream into the container. + * Entries of four numbers (Particle ID, x position, y position, z position) + * are searched for. If the file cannot be successfully read, then the routine + * causes a fatal error. + * \param[in] fp the file handle to read from. */ +void container::import(FILE *fp) { + int i,j; + double x,y,z; + while((j=fscanf(fp,"%d %lg %lg %lg",&i,&x,&y,&z))==4) put(i,x,y,z); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Import a list of particles from an open file stream, also storing the order + * of that the particles are read. Entries of four numbers (Particle ID, x + * position, y position, z position) are searched for. If the file cannot be + * successfully read, then the routine causes a fatal error. + * \param[in,out] vo a reference to an ordering class to use. + * \param[in] fp the file handle to read from. */ +void container::import(particle_order &vo,FILE *fp) { + int i,j; + double x,y,z; + while((j=fscanf(fp,"%d %lg %lg %lg",&i,&x,&y,&z))==4) put(vo,i,x,y,z); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Import a list of particles from an open file stream into the container. + * Entries of five numbers (Particle ID, x position, y position, z position, + * radius) are searched for. If the file cannot be successfully read, then the + * routine causes a fatal error. + * \param[in] fp the file handle to read from. */ +void container_poly::import(FILE *fp) { + int i,j; + double x,y,z,r; + while((j=fscanf(fp,"%d %lg %lg %lg %lg",&i,&x,&y,&z,&r))==5) put(i,x,y,z,r); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Import a list of particles from an open file stream, also storing the order + * of that the particles are read. Entries of four numbers (Particle ID, x + * position, y position, z position, radius) are searched for. If the file + * cannot be successfully read, then the routine causes a fatal error. + * \param[in,out] vo a reference to an ordering class to use. + * \param[in] fp the file handle to read from. */ +void container_poly::import(particle_order &vo,FILE *fp) { + int i,j; + double x,y,z,r; + while((j=fscanf(fp,"%d %lg %lg %lg %lg",&i,&x,&y,&z,&r))==5) put(vo,i,x,y,z,r); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Outputs the a list of all the container regions along with the number of + * particles stored within each. */ +void container_base::region_count() { + int i,j,k,*cop=co; + for(k=0;k<nz;k++) for(j=0;j<ny;j++) for(i=0;i<nx;i++) + printf("Region (%d,%d,%d): %d particles\n",i,j,k,*(cop++)); +} + +/** Clears a container of particles. */ +void container::clear() { + for(int *cop=co;cop<co+nxyz;cop++) *cop=0; +} + +/** Clears a container of particles, also clearing resetting the maximum radius + * to zero. */ +void container_poly::clear() { + for(int *cop=co;cop<co+nxyz;cop++) *cop=0; + max_radius=0; +} + +/** Computes all the Voronoi cells and saves customized information about them. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ +void container::print_custom(const char *format,FILE *fp) { + c_loop_all vl(*this); + print_custom(vl,format,fp); +} + +/** Computes all the Voronoi cells and saves customized + * information about them. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ +void container_poly::print_custom(const char *format,FILE *fp) { + c_loop_all vl(*this); + print_custom(vl,format,fp); +} + +/** Computes all the Voronoi cells and saves customized information about them. + * \param[in] format the custom output string to use. + * \param[in] filename the name of the file to write to. */ +void container::print_custom(const char *format,const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + print_custom(format,fp); + fclose(fp); +} + +/** Computes all the Voronoi cells and saves customized + * information about them + * \param[in] format the custom output string to use. + * \param[in] filename the name of the file to write to. */ +void container_poly::print_custom(const char *format,const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + print_custom(format,fp); + fclose(fp); +} + +/** Computes all of the Voronoi cells in the container, but does nothing + * with the output. It is useful for measuring the pure computation time + * of the Voronoi algorithm, without any additional calculations such as + * volume evaluation or cell output. */ +void container::compute_all_cells() { + voronoicell c; + c_loop_all vl(*this); + if(vl.start()) do compute_cell(c,vl); + while(vl.inc()); +} + +/** Computes all of the Voronoi cells in the container, but does nothing + * with the output. It is useful for measuring the pure computation time + * of the Voronoi algorithm, without any additional calculations such as + * volume evaluation or cell output. */ +void container_poly::compute_all_cells() { + voronoicell c; + c_loop_all vl(*this); + if(vl.start()) do compute_cell(c,vl);while(vl.inc()); +} + +/** Calculates all of the Voronoi cells and sums their volumes. In most cases + * without walls, the sum of the Voronoi cell volumes should equal the volume + * of the container to numerical precision. + * \return The sum of all of the computed Voronoi volumes. */ +double container::sum_cell_volumes() { + voronoicell c; + double vol=0; + c_loop_all vl(*this); + if(vl.start()) do if(compute_cell(c,vl)) vol+=c.volume();while(vl.inc()); + return vol; +} + +/** Calculates all of the Voronoi cells and sums their volumes. In most cases + * without walls, the sum of the Voronoi cell volumes should equal the volume + * of the container to numerical precision. + * \return The sum of all of the computed Voronoi volumes. */ +double container_poly::sum_cell_volumes() { + voronoicell c; + double vol=0; + c_loop_all vl(*this); + if(vl.start()) do if(compute_cell(c,vl)) vol+=c.volume();while(vl.inc()); + return vol; +} + +/** This function tests to see if a given vector lies within the container + * bounds and any walls. + * \param[in] (x,y,z) the position vector to be tested. + * \return True if the point is inside the container, false if the point is + * outside. */ +bool container_base::point_inside(double x,double y,double z) { + if(x<ax||x>bx||y<ay||y>by||z<az||z>bz) return false; + return point_inside_walls(x,y,z); +} + +/** Draws an outline of the domain in gnuplot format. + * \param[in] fp the file handle to write to. */ +void container_base::draw_domain_gnuplot(FILE *fp) { + fprintf(fp,"%g %g %g\n%g %g %g\n%g %g %g\n%g %g %g\n",ax,ay,az,bx,ay,az,bx,by,az,ax,by,az); + fprintf(fp,"%g %g %g\n%g %g %g\n%g %g %g\n%g %g %g\n",ax,by,bz,bx,by,bz,bx,ay,bz,ax,ay,bz); + fprintf(fp,"%g %g %g\n\n%g %g %g\n%g %g %g\n\n",ax,by,bz,ax,ay,az,ax,ay,bz); + fprintf(fp,"%g %g %g\n%g %g %g\n\n%g %g %g\n%g %g %g\n\n",bx,ay,az,bx,ay,bz,bx,by,az,bx,by,bz); +} + +/** Draws an outline of the domain in POV-Ray format. + * \param[in] fp the file handle to write to. */ +void container_base::draw_domain_pov(FILE *fp) { + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",ax,ay,az,bx,ay,az,ax,by,az,bx,by,az); + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",ax,by,bz,bx,by,bz,ax,ay,bz,bx,ay,bz); + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",ax,ay,az,ax,by,az,bx,ay,az,bx,by,az); + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",bx,ay,bz,bx,by,bz,ax,ay,bz,ax,by,bz); + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",ax,ay,az,ax,ay,bz,bx,ay,az,bx,ay,bz); + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",bx,by,az,bx,by,bz,ax,by,az,ax,by,bz); + fprintf(fp,"sphere{<%g,%g,%g>,rr}\nsphere{<%g,%g,%g>,rr}\n" + "sphere{<%g,%g,%g>,rr}\nsphere{<%g,%g,%g>,rr}\n",ax,ay,az,bx,ay,az,ax,by,az,bx,by,az); + fprintf(fp,"sphere{<%g,%g,%g>,rr}\nsphere{<%g,%g,%g>,rr}\n" + "sphere{<%g,%g,%g>,rr}\nsphere{<%g,%g,%g>,rr}\n",ax,ay,bz,bx,ay,bz,ax,by,bz,bx,by,bz); +} + + +/** The wall_list constructor sets up an array of pointers to wall classes. */ +wall_list::wall_list() : walls(new wall*[init_wall_size]), wep(walls), wel(walls+init_wall_size), + current_wall_size(init_wall_size) {} + +/** The wall_list destructor frees the array of pointers to the wall classes. + */ +wall_list::~wall_list() { + delete [] walls; +} + +/** Adds all of the walls on another wall_list to this class. + * \param[in] wl a reference to the wall class. */ +void wall_list::add_wall(wall_list &wl) { + for(wall **wp=wl.walls;wp<wl.wep;wp++) add_wall(*wp); +} + +/** Deallocates all of the wall classes pointed to by the wall_list. */ +void wall_list::deallocate() { + for(wall **wp=walls;wp<wep;wp++) delete *wp; +} + +/** Increases the memory allocation for the walls array. */ +void wall_list::increase_wall_memory() { + current_wall_size<<=1; + if(current_wall_size>max_wall_size) + voro_fatal_error("Wall memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); + wall **nwalls=new wall*[current_wall_size],**nwp=nwalls,**wp=walls; + while(wp<wep) *(nwp++)=*(wp++); + delete [] walls; + walls=nwalls;wel=walls+current_wall_size;wep=nwp; +} + +} diff --git a/contrib/voro++/src/container_prd.cc b/contrib/voro++/src/container_prd.cc new file mode 100644 index 0000000000000000000000000000000000000000..68c31a3cdc559f0413681e97108e51c5bce2441d --- /dev/null +++ b/contrib/voro++/src/container_prd.cc @@ -0,0 +1,768 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file container_prd.cc + * \brief Function implementations for the container_periodic_base and + * related classes. */ + +#include "container_prd.hh" + +namespace voro { + +/** The class constructor sets up the geometry of container, initializing the + * minimum and maximum coordinates in each direction, and setting whether each + * direction is periodic or not. It divides the container into a rectangular + * grid of blocks, and allocates memory for each of these for storing particle + * positions and IDs. + * \param[in] (bx_) The x coordinate of the first unit vector. + * \param[in] (bxy_,by_) The x and y coordinates of the second unit vector. + * \param[in] (bxz_,byz_,bz_) The x, y, and z coordinates of the third unit + * vector. + * \param[in] (nx_,ny_,nz_) the number of grid blocks in each of the three + * coordinate directions. + * \param[in] init_mem_ the initial memory allocation for each block. + * \param[in] ps_ the number of floating point entries to store for each + * particle. */ +container_periodic_base::container_periodic_base(double bx_,double bxy_,double by_, + double bxz_,double byz_,double bz_,int nx_,int ny_,int nz_,int init_mem_,int ps_) + : unitcell(bx_,bxy_,by_,bxz_,byz_,bz_), voro_base(nx_,ny_,nz_,bx_/nx_,by_/ny_,bz_/nz_), + ey(int(max_uv_y*ysp+1)), ez(int(max_uv_z*zsp+1)), wy(ny+ey), wz(nz+ez), + oy(ny+2*ey), oz(nz+2*ez), oxyz(nx*oy*oz), id(new int*[oxyz]), p(new double*[oxyz]), + co(new int[oxyz]), mem(new int[oxyz]), img(new char[oxyz]), init_mem(init_mem_), ps(ps_) { + int i,j,k,l; + + // Clear the global arrays + int *pp=co;while(pp<co+oxyz) *(pp++)=0; + pp=mem;while(pp<mem+oxyz) *(pp++)=0; + char *cp=img;while(cp<img+oxyz) *(cp++)=0; + + // Set up memory for the blocks in the primary domain + for(k=ez;k<wz;k++) for(j=ey;j<wy;j++) for(i=0;i<nx;i++) { + l=i+nx*(j+oy*k); + mem[l]=init_mem; + id[l]=new int[init_mem]; + p[l]=new double[ps*init_mem]; + } +} + +/** The container destructor frees the dynamically allocated memory. */ +container_periodic_base::~container_periodic_base() { + for(int l=oxyz-1;l>=0;l--) if(mem[l]>0) { + delete [] p[l]; + delete [] id[l]; + } + delete [] img; + delete [] mem; + delete [] co; + delete [] id; + delete [] p; +} + +/** The class constructor sets up the geometry of container. + * \param[in] (bx_) The x coordinate of the first unit vector. + * \param[in] (bxy_,by_) The x and y coordinates of the second unit vector. + * \param[in] (bxz_,byz_,bz_) The x, y, and z coordinates of the third unit + * vector. + * \param[in] (nx_,ny_,nz_) the number of grid blocks in each of the three + * coordinate directions. + * \param[in] init_mem_ the initial memory allocation for each block. */ +container_periodic::container_periodic(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_, + int nx_,int ny_,int nz_,int init_mem_) + : container_periodic_base(bx_,bxy_,by_,bxz_,byz_,bz_,nx_,ny_,nz_,init_mem_,3), + vc(*this,2*nx_+1,2*ey+1,2*ez+1) {} + +/** The class constructor sets up the geometry of container. + * \param[in] (bx_) The x coordinate of the first unit vector. + * \param[in] (bxy_,by_) The x and y coordinates of the second unit vector. + * \param[in] (bxz_,byz_,bz_) The x, y, and z coordinates of the third unit + * vector. + * \param[in] (nx_,ny_,nz_) the number of grid blocks in each of the three + * coordinate directions. + * \param[in] init_mem_ the initial memory allocation for each block. */ +container_periodic_poly::container_periodic_poly(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_, + int nx_,int ny_,int nz_,int init_mem_) + : container_periodic_base(bx_,bxy_,by_,bxz_,byz_,bz_,nx_,ny_,nz_,init_mem_,4), + vc(*this,2*nx_+1,2*ey+1,2*ez+1) {ppr=p;} + +/** Put a particle into the correct region of the container. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. */ +void container_periodic::put(int n,double x,double y,double z) { + int ijk; + put_locate_block(ijk,x,y,z); + id[ijk][co[ijk]]=n; + double *pp=p[ijk]+3*co[ijk]++; + *(pp++)=x;*(pp++)=y;*pp=z; +} + +/** Put a particle into the correct region of the container. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. + * \param[in] r the radius of the particle. */ +void container_periodic_poly::put(int n,double x,double y,double z,double r) { + int ijk; + put_locate_block(ijk,x,y,z); + id[ijk][co[ijk]]=n; + double *pp=p[ijk]+4*co[ijk]++; + *(pp++)=x;*(pp++)=y;*(pp++)=z;*pp=r; + if(max_radius<r) max_radius=r; +} + +/** Put a particle into the correct region of the container. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. + * \param[out] (ai,aj,ak) the periodic image displacement that the particle is + * in, with (0,0,0) corresponding to the primary domain. + */ +void container_periodic::put(int n,double x,double y,double z,int &ai,int &aj,int &ak) { + int ijk; + put_locate_block(ijk,x,y,z,ai,aj,ak); + id[ijk][co[ijk]]=n; + double *pp=p[ijk]+3*co[ijk]++; + *(pp++)=x;*(pp++)=y;*pp=z; +} + +/** Put a particle into the correct region of the container. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. + * \param[in] r the radius of the particle. + * \param[out] (ai,aj,ak) the periodic image displacement that the particle is + * in, with (0,0,0) corresponding to the primary domain. + */ +void container_periodic_poly::put(int n,double x,double y,double z,double r,int &ai,int &aj,int &ak) { + int ijk; + put_locate_block(ijk,x,y,z,ai,aj,ak); + id[ijk][co[ijk]]=n; + double *pp=p[ijk]+4*co[ijk]++; + *(pp++)=x;*(pp++)=y;*(pp++)=z;*pp=r; + if(max_radius<r) max_radius=r; +} + +/** Put a particle into the correct region of the container, also recording + * into which region it was stored. + * \param[in] vo the ordering class in which to record the region. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. */ +void container_periodic::put(particle_order &vo,int n,double x,double y,double z) { + int ijk; + put_locate_block(ijk,x,y,z); + id[ijk][co[ijk]]=n; + vo.add(ijk,co[ijk]); + double *pp=p[ijk]+3*co[ijk]++; + *(pp++)=x;*(pp++)=y;*pp=z; +} + +/** Put a particle into the correct region of the container, also recording + * into which region it was stored. + * \param[in] vo the ordering class in which to record the region. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. + * \param[in] r the radius of the particle. */ +void container_periodic_poly::put(particle_order &vo,int n,double x,double y,double z,double r) { + int ijk; + put_locate_block(ijk,x,y,z); + id[ijk][co[ijk]]=n; + vo.add(ijk,co[ijk]); + double *pp=p[ijk]+4*co[ijk]++; + *(pp++)=x;*(pp++)=y;*(pp++)=z;*pp=r; + if(max_radius<r) max_radius=r; +} + +/** Takes a particle position vector and computes the region index into which + * it should be stored. If the container is periodic, then the routine also + * maps the particle position to ensure it is in the primary domain. If the + * container is not periodic, the routine bails out. + * \param[out] ijk the region index. + * \param[in,out] (x,y,z) the particle position, remapped into the primary + * domain if necessary. + * \return True if the particle can be successfully placed into the container, + * false otherwise. */ +void container_periodic_base::put_locate_block(int &ijk,double &x,double &y,double &z) { + + // Remap particle in the z direction if necessary + int k=step_int(z*zsp); + if(k<0||k>=nz) { + int ak=step_div(k,nz); + z-=ak*bz;y-=ak*byz;x-=ak*bxz;k-=ak*nz; + } + + // Remap particle in the y direction if necessary + int j=step_int(y*ysp); + if(j<0||j>=ny) { + int aj=step_div(j,ny); + y-=aj*by;x-=aj*bxy;j-=aj*ny; + } + + // Remap particle in the x direction if necessary + ijk=step_int(x*xsp); + if(ijk<0||ijk>=nx) { + int ai=step_div(ijk,nx); + x-=ai*bx;ijk-=ai*nx; + } + + // Compute the block index and check memory allocation + j+=ey;k+=ez; + ijk+=nx*(j+oy*k); + if(co[ijk]==mem[ijk]) add_particle_memory(ijk); +} + +/** Takes a particle position vector and computes the region index into which + * it should be stored. If the container is periodic, then the routine also + * maps the particle position to ensure it is in the primary domain. If the + * container is not periodic, the routine bails out. + * \param[out] ijk the region index. + * \param[in,out] (x,y,z) the particle position, remapped into the primary + * domain if necessary. + * \param[out] (ai,aj,ak) the periodic image displacement that the particle is + * in, with (0,0,0) corresponding to the primary domain. + * \return True if the particle can be successfully placed into the container, + * false otherwise. */ +void container_periodic_base::put_locate_block(int &ijk,double &x,double &y,double &z,int &ai,int &aj,int &ak) { + + // Remap particle in the z direction if necessary + int k=step_int(z*zsp); + if(k<0||k>=nz) { + ak=step_div(k,nz); + z-=ak*bz;y-=ak*byz;x-=ak*bxz;k-=ak*nz; + } else ak=0; + + // Remap particle in the y direction if necessary + int j=step_int(y*ysp); + if(j<0||j>=ny) { + aj=step_div(j,ny); + y-=aj*by;x-=aj*bxy;j-=aj*ny; + } else aj=0; + + // Remap particle in the x direction if necessary + ijk=step_int(x*xsp); + if(ijk<0||ijk>=nx) { + ai=step_div(ijk,nx); + x-=ai*bx;ijk-=ai*nx; + } else ai=0; + + // Compute the block index and check memory allocation + j+=ey;k+=ez; + ijk+=nx*(j+oy*k); + if(co[ijk]==mem[ijk]) add_particle_memory(ijk); +} + +/** Takes a position vector and remaps it into the primary domain. + * \param[out] (ai,aj,ak) the periodic image displacement that the vector is in, + * with (0,0,0) corresponding to the primary domain. + * \param[out] (ci,cj,ck) the index of the block that the position vector is + * within, once it has been remapped. + * \param[in,out] (x,y,z) the position vector to consider, which is remapped + * into the primary domain during the routine. + * \param[out] ijk the block index that the vector is within. */ +inline void container_periodic_base::remap(int &ai,int &aj,int &ak,int &ci,int &cj,int &ck,double &x,double &y,double &z,int &ijk) { + + // Remap particle in the z direction if necessary + ck=step_int(z*zsp); + if(ck<0||ck>=nz) { + ak=step_div(ck,nz); + z-=ak*bz;y-=ak*byz;x-=ak*bxz;ck-=ak*nz; + } else ak=0; + + // Remap particle in the y direction if necessary + cj=step_int(y*ysp); + if(cj<0||cj>=ny) { + aj=step_div(cj,ny); + y-=aj*by;x-=aj*bxy;cj-=aj*ny; + } else aj=0; + + // Remap particle in the x direction if necessary + ci=step_int(x*xsp); + if(ci<0||ci>=nx) { + ai=step_div(ci,nx); + x-=ai*bx;ci-=ai*nx; + } else ai=0; + + cj+=ey;ck+=ez; + ijk=ci+nx*(cj+oy*ck); +} + +/** Takes a vector and finds the particle whose Voronoi cell contains that + * vector. This is equivalent to finding the particle which is nearest to the + * vector. + * \param[in] (x,y,z) the vector to test. + * \param[out] (rx,ry,rz) the position of the particle whose Voronoi cell + * contains the vector. This may point to a particle in + * a periodic image of the primary domain. + * \param[out] pid the ID of the particle. + * \return True if a particle was found. If the container has no particles, + * then the search will not find a Voronoi cell and false is returned. */ +bool container_periodic::find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid) { + int ai,aj,ak,ci,cj,ck,ijk; + particle_record w; + double mrs; + + // Remap the vector into the primary domain and then search for the + // Voronoi cell that it is within + remap(ai,aj,ak,ci,cj,ck,x,y,z,ijk); + vc.find_voronoi_cell(x,y,z,ci,cj,ck,ijk,w,mrs); + + if(w.ijk!=-1) { + + // Assemble the position vector of the particle to be returned, + // applying a periodic remapping if necessary + ci+=w.di;if(ci<0||ci>=nx) ai+=step_div(ci,nx); + rx=p[w.ijk][3*w.l]+ak*bxz+aj*bxy+ai*bx; + ry=p[w.ijk][3*w.l+1]+ak*byz+aj*by; + rz=p[w.ijk][3*w.l+2]+ak*bz; + pid=id[w.ijk][w.l]; + return true; + } + return false; +} + +/** Takes a vector and finds the particle whose Voronoi cell contains that + * vector. Additional wall classes are not considered by this routine. + * \param[in] (x,y,z) the vector to test. + * \param[out] (rx,ry,rz) the position of the particle whose Voronoi cell + * contains the vector. If the container is periodic, + * this may point to a particle in a periodic image of + * the primary domain. + * \param[out] pid the ID of the particle. + * \return True if a particle was found. If the container has no particles, + * then the search will not find a Voronoi cell and false is returned. */ +bool container_periodic_poly::find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid) { + int ai,aj,ak,ci,cj,ck,ijk; + particle_record w; + double mrs; + + // Remap the vector into the primary domain and then search for the + // Voronoi cell that it is within + remap(ai,aj,ak,ci,cj,ck,x,y,z,ijk); + vc.find_voronoi_cell(x,y,z,ci,cj,ck,ijk,w,mrs); + + if(w.ijk!=-1) { + + // Assemble the position vector of the particle to be returned, + // applying a periodic remapping if necessary + ci+=w.di;if(ci<0||ci>=nx) ai+=step_div(ci,nx); + rx=p[w.ijk][4*w.l]+ak*bxz+aj*bxy+ai*bx; + ry=p[w.ijk][4*w.l+1]+ak*byz+aj*by; + rz=p[w.ijk][4*w.l+2]+ak*bz; + pid=id[w.ijk][w.l]; + return true; + } + return false; +} + +/** Increase memory for a particular region. + * \param[in] i the index of the region to reallocate. */ +void container_periodic_base::add_particle_memory(int i) { + + // Handle the case when no memory has been allocated for this block + if(mem[i]==0) { + mem[i]=init_mem; + id[i]=new int[init_mem]; + p[i]=new double[ps*init_mem]; + return; + } + + // Otherwise, double the memory allocation for this block. Carry out a + // check on the memory allocation size, and print a status message if + // requested. + int l,nmem(mem[i]<<1); + if(nmem>max_particle_memory) + voro_fatal_error("Absolute maximum memory allocation exceeded",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=3 + fprintf(stderr,"Particle memory in region %d scaled up to %d\n",i,nmem); +#endif + + // Allocate new memory and copy in the contents of the old arrays + int *idp=new int[nmem]; + for(l=0;l<co[i];l++) idp[l]=id[i][l]; + double *pp=new double[ps*nmem]; + for(l=0;l<ps*co[i];l++) pp[l]=p[i][l]; + + // Update pointers and delete old arrays + mem[i]=nmem; + delete [] id[i];id[i]=idp; + delete [] p[i];p[i]=pp; +} + +/** Import a list of particles from an open file stream into the container. + * Entries of four numbers (Particle ID, x position, y position, z position) + * are searched for. If the file cannot be successfully read, then the routine + * causes a fatal error. + * \param[in] fp the file handle to read from. */ +void container_periodic::import(FILE *fp) { + int i,j; + double x,y,z; + while((j=fscanf(fp,"%d %lg %lg %lg",&i,&x,&y,&z))==4) put(i,x,y,z); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Import a list of particles from an open file stream, also storing the order + * of that the particles are read. Entries of four numbers (Particle ID, x + * position, y position, z position) are searched for. If the file cannot be + * successfully read, then the routine causes a fatal error. + * \param[in,out] vo a reference to an ordering class to use. + * \param[in] fp the file handle to read from. */ +void container_periodic::import(particle_order &vo,FILE *fp) { + int i,j; + double x,y,z; + while((j=fscanf(fp,"%d %lg %lg %lg",&i,&x,&y,&z))==4) put(vo,i,x,y,z); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Import a list of particles from an open file stream into the container. + * Entries of five numbers (Particle ID, x position, y position, z position, + * radius) are searched for. If the file cannot be successfully read, then the + * routine causes a fatal error. + * \param[in] fp the file handle to read from. */ +void container_periodic_poly::import(FILE *fp) { + int i,j; + double x,y,z,r; + while((j=fscanf(fp,"%d %lg %lg %lg %lg",&i,&x,&y,&z,&r))==5) put(i,x,y,z,r); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Import a list of particles from an open file stream, also storing the order + * of that the particles are read. Entries of four numbers (Particle ID, x + * position, y position, z position, radius) are searched for. If the file + * cannot be successfully read, then the routine causes a fatal error. + * \param[in,out] vo a reference to an ordering class to use. + * \param[in] fp the file handle to read from. */ +void container_periodic_poly::import(particle_order &vo,FILE *fp) { + int i,j; + double x,y,z,r; + while((j=fscanf(fp,"%d %lg %lg %lg %lg",&i,&x,&y,&z,&r))==5) put(vo,i,x,y,z,r); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Outputs the a list of all the container regions along with the number of + * particles stored within each. */ +void container_periodic_base::region_count() { + int i,j,k,*cop=co; + for(k=0;k<nz;k++) for(j=0;j<ny;j++) for(i=0;i<nx;i++) + printf("Region (%d,%d,%d): %d particles\n",i,j,k,*(cop++)); +} + +/** Clears a container of particles. */ +void container_periodic::clear() { + for(int *cop=co;cop<co+nxyz;cop++) *cop=0; +} + +/** Clears a container of particles, also clearing resetting the maximum radius + * to zero. */ +void container_periodic_poly::clear() { + for(int *cop=co;cop<co+nxyz;cop++) *cop=0; + max_radius=0; +} + +/** Computes all the Voronoi cells and saves customized information about them. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ +void container_periodic::print_custom(const char *format,FILE *fp) { + c_loop_all_periodic vl(*this); + print_custom(vl,format,fp); +} + +/** Computes all the Voronoi cells and saves customized + * information about them. + * \param[in] format the custom output string to use. + * \param[in] fp a file handle to write to. */ +void container_periodic_poly::print_custom(const char *format,FILE *fp) { + c_loop_all_periodic vl(*this); + print_custom(vl,format,fp); +} + +/** Computes all the Voronoi cells and saves customized information about them. + * \param[in] format the custom output string to use. + * \param[in] filename the name of the file to write to. */ +void container_periodic::print_custom(const char *format,const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + print_custom(format,fp); + fclose(fp); +} + +/** Computes all the Voronoi cells and saves customized + * information about them + * \param[in] format the custom output string to use. + * \param[in] filename the name of the file to write to. */ +void container_periodic_poly::print_custom(const char *format,const char *filename) { + FILE *fp=safe_fopen(filename,"w"); + print_custom(format,fp); + fclose(fp); +} + +/** Computes all of the Voronoi cells in the container, but does nothing + * with the output. It is useful for measuring the pure computation time + * of the Voronoi algorithm, without any additional calculations such as + * volume evaluation or cell output. */ +void container_periodic::compute_all_cells() { + voronoicell c; + c_loop_all_periodic vl(*this); + if(vl.start()) do compute_cell(c,vl); + while(vl.inc()); +} + +/** Computes all of the Voronoi cells in the container, but does nothing + * with the output. It is useful for measuring the pure computation time + * of the Voronoi algorithm, without any additional calculations such as + * volume evaluation or cell output. */ +void container_periodic_poly::compute_all_cells() { + voronoicell c; + c_loop_all_periodic vl(*this); + if(vl.start()) do compute_cell(c,vl);while(vl.inc()); +} + +/** Calculates all of the Voronoi cells and sums their volumes. In most cases + * without walls, the sum of the Voronoi cell volumes should equal the volume + * of the container to numerical precision. + * \return The sum of all of the computed Voronoi volumes. */ +double container_periodic::sum_cell_volumes() { + voronoicell c; + double vol=0; + c_loop_all_periodic vl(*this); + if(vl.start()) do if(compute_cell(c,vl)) vol+=c.volume();while(vl.inc()); + return vol; +} + +/** Calculates all of the Voronoi cells and sums their volumes. In most cases + * without walls, the sum of the Voronoi cell volumes should equal the volume + * of the container to numerical precision. + * \return The sum of all of the computed Voronoi volumes. */ +double container_periodic_poly::sum_cell_volumes() { + voronoicell c; + double vol=0; + c_loop_all_periodic vl(*this); + if(vl.start()) do if(compute_cell(c,vl)) vol+=c.volume();while(vl.inc()); + return vol; +} + +/** This routine creates all periodic images of the particles. It is meant for + * diagnostic purposes only, since usually periodic images are dynamically + * created in when they are referenced. */ +void container_periodic_base::create_all_images() { + int i,j,k; + for(k=0;k<oz;k++) for(j=0;j<oy;j++) for(i=0;i<nx;i++) create_periodic_image(i,j,k); +} + +/** Checks that the particles within each block lie within that block's bounds. + * This is useful for diagnosing problems with periodic image computation. */ +void container_periodic_base::check_compartmentalized() { + int c,l,i,j,k; + double mix,miy,miz,max,may,maz,*pp; + for(k=l=0;k<oz;k++) for(j=0;j<oy;j++) for(i=0;i<nx;i++,l++) if(mem[l]>0) { + + // Compute the block's bounds, adding in a small tolerance + mix=i*boxx-tolerance;max=mix+boxx+tolerance; + miy=(j-ey)*boxy-tolerance;may=miy+boxy+tolerance; + miz=(k-ez)*boxz-tolerance;maz=miz+boxz+tolerance; + + // Print entries for any particles that lie outside the block's + // bounds + for(pp=p[l],c=0;c<co[l];c++,pp+=ps) if(*pp<mix||*pp>max||pp[1]<miy||pp[1]>may||pp[2]<miz||pp[2]>maz) + printf("%d %d %d %d %f %f %f %f %f %f %f %f %f\n", + id[l][c],i,j,k,*pp,pp[1],pp[2],mix,max,miy,may,miz,maz); + } +} + +/** Creates particles within an image block that is aligned with the primary + * domain in the z axis. In this case, the image block may be comprised of + * particles from two primary blocks. The routine considers these two primary + * blocks, and adds the needed particles to the image. The remaining particles + * from the primary blocks are also filled into the neighboring images. + * \param[in] (di,dj,dk) the index of the block to consider. The z index must + * satisfy ez<=dk<wz. */ +void container_periodic_base::create_side_image(int di,int dj,int dk) { + int l,dijk=di+nx*(dj+oy*dk),odijk,ima=step_div(dj-ey,ny); + int qua=di+step_int(-ima*bxy*xsp),quadiv=step_div(qua,nx); + int fi=qua-quadiv*nx,fijk=fi+nx*(dj-ima*ny+oy*dk); + double dis=ima*bxy+quadiv*bx,switchx=di*boxx-ima*bxy-quadiv*bx,adis; + + // Left image computation + if((img[dijk]&1)==0) { + if(di>0) { + odijk=dijk-1;adis=dis; + } else { + odijk=dijk+nx-1;adis=dis+bx; + } + img[odijk]|=2; + for(l=0;l<co[fijk];l++) { + if(p[fijk][ps*l]>switchx) put_image(dijk,fijk,l,dis,by*ima,0); + else put_image(odijk,fijk,l,adis,by*ima,0); + } + } + + // Right image computation + if((img[dijk]&2)==0) { + if(fi==nx-1) { + fijk+=1-nx;switchx+=(1-nx)*boxx;dis+=bx; + } else { + fijk++;switchx+=boxx; + } + if(di==nx-1) { + odijk=dijk-nx+1;adis=dis-bx; + } else { + odijk=dijk+1;adis=dis; + } + img[odijk]|=1; + for(l=0;l<co[fijk];l++) { + if(p[fijk][ps*l]<switchx) put_image(dijk,fijk,l,dis,by*ima,0); + else put_image(odijk,fijk,l,adis,by*ima,0); + } + } + + // All contributions to the block now added, so set both two bits of + // the image information + img[dijk]=3; +} + +/** Creates particles within an image block that is not aligned with the + * primary domain in the z axis. In this case, the image block may be comprised + * of particles from four primary blocks. The routine considers these four + * primary blocks, and adds the needed particles to the image. The remaining + * particles from the primary blocks are also filled into the neighboring + * images. + * \param[in] (di,dj,dk) the index of the block to consider. The z index must + * satisfy dk<ez or dk>=wz. */ +void container_periodic_base::create_vertical_image(int di,int dj,int dk) { + int l,dijk=di+nx*(dj+oy*dk),dijkl,dijkr,ima=step_div(dk-ez,nz); + int qj=dj+step_int(-ima*byz*ysp),qjdiv=step_div(qj-ey,ny); + int qi=di+step_int((-ima*bxz-qjdiv*bxy)*xsp),qidiv=step_div(qi,nx); + int fi=qi-qidiv*nx,fj=qj-qjdiv*ny,fijk=fi+nx*(fj+oy*(dk-ima*nz)),fijk2; + double disy=ima*byz+qjdiv*by,switchy=(dj-ey)*boxy-ima*byz-qjdiv*by; + double disx=ima*bxz+qjdiv*bxy+qidiv*bx,switchx=di*boxx-ima*bxz-qjdiv*bxy-qidiv*bx; + double switchx2,disxl,disxr,disx2,disxr2; + + if(di==0) {dijkl=dijk+nx-1;disxl=disx+bx;} + else {dijkl=dijk-1;disxl=disx;} + + if(di==nx-1) {dijkr=dijk-nx+1;disxr=disx-bx;} + else {dijkr=dijk+1;disxr=disx;} + + // Down-left image computation + bool y_exist=dj!=0; + if((img[dijk]&1)==0) { + img[dijkl]|=2; + if(y_exist) { + img[dijkl-nx]|=8; + img[dijk-nx]|=4; + } + for(l=0;l<co[fijk];l++) { + if(p[fijk][ps*l+1]>switchy) { + if(p[fijk][ps*l]>switchx) put_image(dijk,fijk,l,disx,disy,bz*ima); + else put_image(dijkl,fijk,l,disxl,disy,bz*ima); + } else { + if(!y_exist) continue; + if(p[fijk][ps*l]>switchx) put_image(dijk-nx,fijk,l,disx,disy,bz*ima); + else put_image(dijkl-nx,fijk,l,disxl,disy,bz*ima); + } + } + } + + // Down-right image computation + if((img[dijk]&2)==0) { + if(fi==nx-1) { + fijk2=fijk+1-nx;switchx2=switchx+(1-nx)*boxx;disx2=disx+bx;disxr2=disxr+bx; + } else { + fijk2=fijk+1;switchx2=switchx+boxx;disx2=disx;disxr2=disxr; + } + img[dijkr]|=1; + if(y_exist) { + img[dijkr-nx]|=4; + img[dijk-nx]|=8; + } + for(l=0;l<co[fijk2];l++) { + if(p[fijk2][ps*l+1]>switchy) { + if(p[fijk2][ps*l]>switchx2) put_image(dijkr,fijk2,l,disxr2,disy,bz*ima); + else put_image(dijk,fijk2,l,disx2,disy,bz*ima); + } else { + if(!y_exist) continue; + if(p[fijk2][ps*l]>switchx2) put_image(dijkr-nx,fijk2,l,disxr2,disy,bz*ima); + else put_image(dijk-nx,fijk2,l,disx2,disy,bz*ima); + } + } + } + + // Recomputation of some intermediate quantities for boundary cases + if(fj==wy-1) { + fijk+=nx*(1-ny)-fi; + switchy+=(1-ny)*boxy; + disy+=by; + qi=di+step_int(-(ima*bxz+(qjdiv+1)*bxy)*xsp); + int dqidiv=step_div(qi,nx)-qidiv;qidiv+=dqidiv; + fi=qi-qidiv*nx; + fijk+=fi; + disx+=bxy+bx*dqidiv; + disxl+=bxy+bx*dqidiv; + disxr+=bxy+bx*dqidiv; + switchx-=bxy+bx*dqidiv; + } else { + fijk+=nx;switchy+=boxy; + } + + // Up-left image computation + y_exist=dj!=oy-1; + if((img[dijk]&4)==0) { + img[dijkl]|=8; + if(y_exist) { + img[dijkl+nx]|=2; + img[dijk+nx]|=1; + } + for(l=0;l<co[fijk];l++) { + if(p[fijk][ps*l+1]>switchy) { + if(!y_exist) continue; + if(p[fijk][ps*l]>switchx) put_image(dijk+nx,fijk,l,disx,disy,bz*ima); + else put_image(dijkl+nx,fijk,l,disxl,disy,bz*ima); + } else { + if(p[fijk][ps*l]>switchx) put_image(dijk,fijk,l,disx,disy,bz*ima); + else put_image(dijkl,fijk,l,disxl,disy,bz*ima); + } + } + } + + // Up-right image computation + if((img[dijk]&8)==0) { + if(fi==nx-1) { + fijk2=fijk+1-nx;switchx2=switchx+(1-nx)*boxx;disx2=disx+bx;disxr2=disxr+bx; + } else { + fijk2=fijk+1;switchx2=switchx+boxx;disx2=disx;disxr2=disxr; + } + img[dijkr]|=4; + if(y_exist) { + img[dijkr+nx]|=1; + img[dijk+nx]|=2; + } + for(l=0;l<co[fijk2];l++) { + if(p[fijk2][ps*l+1]>switchy) { + if(!y_exist) continue; + if(p[fijk2][ps*l]>switchx2) put_image(dijkr+nx,fijk2,l,disxr2,disy,bz*ima); + else put_image(dijk+nx,fijk2,l,disx2,disy,bz*ima); + } else { + if(p[fijk2][ps*l]>switchx2) put_image(dijkr,fijk2,l,disxr2,disy,bz*ima); + else put_image(dijk,fijk2,l,disx2,disy,bz*ima); + } + } + } + + // All contributions to the block now added, so set all four bits of + // the image information + img[dijk]=15; +} + +/** Copies a particle position from the primary domain into an image block. + * \param[in] reg the block index within the primary domain that the particle + * is within. + * \param[in] fijk the index of the image block. + * \param[in] l the index of the particle entry within the primary block. + * \param[in] (dx,dy,dz) the displacement vector to add to the particle. */ +void container_periodic_base::put_image(int reg,int fijk,int l,double dx,double dy,double dz) { + if(co[reg]==mem[reg]) add_particle_memory(reg); + double *p1=p[reg]+ps*co[reg],*p2=p[fijk]+ps*l; + *(p1++)=*(p2++)+dx; + *(p1++)=*(p2++)+dy; + *p1=*p2+dz; + if(ps==4) *(++p1)=*(++p2); + id[reg][co[reg]++]=id[fijk][l]; +} + +} diff --git a/contrib/voro++/src/pre_container.cc b/contrib/voro++/src/pre_container.cc new file mode 100644 index 0000000000000000000000000000000000000000..dcab88843b7b02d1b4f3ef1710f2726d52ece4b3 --- /dev/null +++ b/contrib/voro++/src/pre_container.cc @@ -0,0 +1,236 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file pre_container.cc + * \brief Function implementations for the pre_container and related classes. + */ + +#include <cmath> + +#include "config.hh" +#include "pre_container.hh" + +namespace voro { + +/** The class constructor sets up the geometry of container, initializing the + * minimum and maximum coordinates in each direction. It allocates an initial + * chunk into which to store particle information. + * \param[in] (ax_,bx_) the minimum and maximum x coordinates. + * \param[in] (ay_,by_) the minimum and maximum y coordinates. + * \param[in] (az_,bz_) the minimum and maximum z coordinates. + * \param[in] (xperiodic_,yperiodic_,zperiodic_ ) flags setting whether the + * container is periodic in each + * coordinate direction. + * \param[in] ps_ the number of floating point entries to store for each + * particle. */ +pre_container_base::pre_container_base(double ax_,double bx_,double ay_,double by_,double az_,double bz_, + bool xperiodic_,bool yperiodic_,bool zperiodic_,int ps_) : + ax(ax_), bx(bx_), ay(ay_), by(by_), az(az_), bz(bz_), + xperiodic(xperiodic_), yperiodic(yperiodic_), zperiodic(zperiodic_), ps(ps_), + index_sz(init_chunk_size), pre_id(new int*[index_sz]), end_id(pre_id), + pre_p(new double*[index_sz]), end_p(pre_p) { + ch_id=*end_id=new int[pre_container_chunk_size]; + l_id=end_id+index_sz;e_id=ch_id+pre_container_chunk_size; + ch_p=*end_p=new double[ps*pre_container_chunk_size]; +} + +/** The destructor frees the dynamically allocated memory. */ +pre_container_base::~pre_container_base() { + delete [] *end_p; + delete [] *end_id; + while (end_id!=pre_id) { + end_p--; + delete [] *end_p; + end_id--; + delete [] *end_id; + } + delete [] pre_p; + delete [] pre_id; +} + +/** Makes a guess at the optimal grid of blocks to use, computing in + * a way that + * \param[out] (nx,ny,nz) the number of blocks to use. */ +void pre_container_base::guess_optimal(int &nx,int &ny,int &nz) { + double dx=bx-ax,dy=by-ay,dz=bz-az; + double ilscale=pow(total_particles()/(optimal_particles*dx*dy*dz),1/3.0); + nx=int(dx*ilscale+1); + ny=int(dy*ilscale+1); + nz=int(dz*ilscale+1); +} + +/** Stores a particle ID and position, allocating a new memory chunk if + * necessary. For coordinate directions in which the container is not periodic, + * the routine checks to make sure that the particle is within the container + * bounds. If the particle is out of bounds, it is not stored. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. */ +void pre_container::put(int n,double x,double y,double z) { + if((xperiodic||(x>=ax&&x<=bx))&&(yperiodic||(y>=ay&&y<=by))&&(zperiodic||(z>=az&&z<=bz))) { + if(ch_id==e_id) new_chunk(); + *(ch_id++)=n; + *(ch_p++)=x;*(ch_p++)=y;*(ch_p++)=z; + } +#if VOROPP_REPORT_OUT_OF_BOUNDS ==1 + else fprintf(stderr,"Out of bounds: (x,y,z)=(%g,%g,%g)\n",x,y,z); +#endif +} + +/** Stores a particle ID and position, allocating a new memory chunk if necessary. + * \param[in] n the numerical ID of the inserted particle. + * \param[in] (x,y,z) the position vector of the inserted particle. + * \param[in] r the radius of the particle. */ +void pre_container_poly::put(int n,double x,double y,double z,double r) { + if((xperiodic||(x>=ax&&x<=bx))&&(yperiodic||(y>=ay&&y<=by))&&(zperiodic||(z>=az&&z<=bz))) { + if(ch_id==e_id) new_chunk(); + *(ch_id++)=n; + *(ch_p++)=x;*(ch_p++)=y;*(ch_p++)=z;*(ch_p++)=r; + } +#if VOROPP_REPORT_OUT_OF_BOUNDS ==1 + else fprintf(stderr,"Out of bounds: (x,y,z)=(%g,%g,%g)\n",x,y,z); +#endif +} + +/** Transfers the particles stored within the class to a container class. + * \param[in] con the container class to transfer to. */ +void pre_container::setup(container &con) { + int **c_id=pre_id,*idp,*ide,n; + double **c_p=pre_p,*pp,x,y,z; + while(c_id<end_id) { + idp=*(c_id++);ide=idp+pre_container_chunk_size; + pp=*(c_p++); + while(idp<ide) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++); + con.put(n,x,y,z); + } + } + idp=*c_id; + pp=*c_p; + while(idp<ch_id) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++); + con.put(n,x,y,z); + } +} + +/** Transfers the particles stored within the class to a container_poly class. + * \param[in] con the container_poly class to transfer to. */ +void pre_container_poly::setup(container_poly &con) { + int **c_id=pre_id,*idp,*ide,n; + double **c_p=pre_p,*pp,x,y,z,r; + while(c_id<end_id) { + idp=*(c_id++);ide=idp+pre_container_chunk_size; + pp=*(c_p++); + while(idp<ide) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++);r=*(pp++); + con.put(n,x,y,z,r); + } + } + idp=*c_id; + pp=*c_p; + while(idp<ch_id) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++);r=*(pp++); + con.put(n,x,y,z,r); + } +} + +/** Transfers the particles stored within the class to a container class, also + * recording the order in which particles were stored. + * \param[in] vo the ordering class to use. + * \param[in] con the container class to transfer to. */ +void pre_container::setup(particle_order &vo,container &con) { + int **c_id=pre_id,*idp,*ide,n; + double **c_p=pre_p,*pp,x,y,z; + while(c_id<end_id) { + idp=*(c_id++);ide=idp+pre_container_chunk_size; + pp=*(c_p++); + while(idp<ide) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++); + con.put(vo,n,x,y,z); + } + } + idp=*c_id; + pp=*c_p; + while(idp<ch_id) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++); + con.put(vo,n,x,y,z); + } +} + +/** Transfers the particles stored within the class to a container_poly class, + * also recording the order in which particles were stored. + * \param[in] vo the ordering class to use. + * \param[in] con the container_poly class to transfer to. */ +void pre_container_poly::setup(particle_order &vo,container_poly &con) { + int **c_id=pre_id,*idp,*ide,n; + double **c_p=pre_p,*pp,x,y,z,r; + while(c_id<end_id) { + idp=*(c_id++);ide=idp+pre_container_chunk_size; + pp=*(c_p++); + while(idp<ide) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++);r=*(pp++); + con.put(vo,n,x,y,z,r); + } + } + idp=*c_id; + pp=*c_p; + while(idp<ch_id) { + n=*(idp++);x=*(pp++);y=*(pp++);z=*(pp++);r=*(pp++); + con.put(vo,n,x,y,z,r); + } +} + +/** Import a list of particles from an open file stream into the container. + * Entries of four numbers (Particle ID, x position, y position, z position) + * are searched for. If the file cannot be successfully read, then the routine + * causes a fatal error. + * \param[in] fp the file handle to read from. */ +void pre_container::import(FILE *fp) { + int i,j; + double x,y,z; + while((j=fscanf(fp,"%d %lg %lg %lg",&i,&x,&y,&z))==4) put(i,x,y,z); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Import a list of particles from an open file stream, also storing the order + * of that the particles are read. Entries of four numbers (Particle ID, x + * position, y position, z position) are searched for. If the file cannot be + * successfully read, then the routine causes a fatal error. + * \param[in] fp the file handle to read from. */ +void pre_container_poly::import(FILE *fp) { + int i,j; + double x,y,z,r; + while((j=fscanf(fp,"%d %lg %lg %lg %lg",&i,&x,&y,&z,&r))==5) put(i,x,y,z,r); + if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR); +} + +/** Allocates a new chunk of memory for storing particles. */ +void pre_container_base::new_chunk() { + end_id++;end_p++; + if(end_id==l_id) extend_chunk_index(); + ch_id=*end_id=new int[pre_container_chunk_size]; + e_id=ch_id+pre_container_chunk_size; + ch_p=*end_p=new double[ps*pre_container_chunk_size]; +} + +/** Extends the index of chunks. */ +void pre_container_base::extend_chunk_index() { + index_sz<<=1; + if(index_sz>max_chunk_size) + voro_fatal_error("Absolute memory limit on chunk index reached",VOROPP_MEMORY_ERROR); +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"Pre-container chunk index scaled up to %d\n",index_sz); +#endif + int **n_id=new int*[index_sz],**p_id=n_id,**c_id=pre_id; + double **n_p=new double*[index_sz],**p_p=n_p,**c_p=pre_p; + while(c_id<end_id) { + *(p_id++)=*(c_id++); + *(p_p++)=*(c_p++); + } + delete [] pre_id;pre_id=n_id;end_id=p_id;l_id=pre_id+index_sz; + delete [] pre_p;pre_p=n_p;end_p=p_p; +} + +} diff --git a/contrib/voro++/src/unitcell.cc b/contrib/voro++/src/unitcell.cc new file mode 100644 index 0000000000000000000000000000000000000000..2bf58c8093749c0fd527b915ba2aba7f20ee3970 --- /dev/null +++ b/contrib/voro++/src/unitcell.cc @@ -0,0 +1,231 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file unitcell.cc + * \brief Function implementations for the unitcell class. */ + +#include <cmath> +#include <queue> + +#include "unitcell.hh" +#include "cell.hh" + +namespace voro { + +/** Initializes the unit cell class for a particular non-orthogonal periodic + * geometry, corresponding to a parallelepiped with sides given by three + * vectors. The class constructs the unit Voronoi cell corresponding to this + * geometry. + * \param[in] (bx_) The x coordinate of the first unit vector. + * \param[in] (bxy_,by_) The x and y coordinates of the second unit vector. + * \param[in] (bxz_,byz_,bz_) The x, y, and z coordinates of the third unit + * vector. */ +unitcell::unitcell(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_) + : bx(bx_), bxy(bxy_), by(by_), bxz(bxz_), byz(byz_), bz(bz_) { + int i,j,l=1; + + // Initialize the Voronoi cell to be a very large rectangular box + const double ucx=max_unit_voro_shells*bx,ucy=max_unit_voro_shells*by,ucz=max_unit_voro_shells*bz; + unit_voro.init(-ucx,ucx,-ucy,ucy,-ucz,ucz); + + // Repeatedly cut the cell by shells of periodic image particles + while(l<2*max_unit_voro_shells) { + + // Check to see if any of the planes from the current shell + // will cut the cell + if(unit_voro_intersect(l)) { + + // If they do, apply the plane cuts from the current + // shell + unit_voro_apply(l,0,0); + for(i=1;i<l;i++) { + unit_voro_apply(l,i,0); + unit_voro_apply(-l,i,0); + } + for(i=-l;i<=l;i++) unit_voro_apply(i,l,0); + for(i=1;i<l;i++) for(j=-l+1;j<=l;j++) { + unit_voro_apply(l,j,i); + unit_voro_apply(-j,l,i); + unit_voro_apply(-l,-j,i); + unit_voro_apply(j,-l,i); + } + for(i=-l;i<=l;i++) for(j=-l;j<=l;j++) unit_voro_apply(i,j,l); + } else { + + // Calculate a bound on the maximum y and z coordinates + // that could possibly cut the cell. This is based upon + // a geometric result that particles with z>l can't cut + // a cell lying within the paraboloid + // z<=(l*l-x*x-y*y)/(2*l). It is always a tighter bound + // than the one based on computing the maximum radius + // of a Voronoi cell vertex. + max_uv_y=max_uv_z=0; + double y,z,q,*pts=unit_voro.pts,*pp=pts; + while(pp<pts+3*unit_voro.p) { + q=*(pp++);y=*(pp++);z=*(pp++);q=sqrt(q*q+y*y+z*z); + if(y+q>max_uv_y) max_uv_y=y+q; + if(z+q>max_uv_z) max_uv_z=z+q; + } + max_uv_z*=0.5; + max_uv_y*=0.5; + return; + } + l++; + } + + // If the routine makes it here, then the unit cell still hasn't been + // completely bounded by the plane cuts. Give the memory error code, + // because this is mainly a case of hitting a safe limit, than any + // inherent problem. + voro_fatal_error("Periodic cell computation failed",VOROPP_MEMORY_ERROR); +} + +/** Applies a pair of opposing plane cuts from a periodic image point + * to the unit Voronoi cell. + * \param[in] (i,j,k) the index of the periodic image to consider. */ +inline void unitcell::unit_voro_apply(int i,int j,int k) { + double x=i*bx+j*bxy+k*bxz,y=j*by+k*byz,z=k*bz; + unit_voro.plane(x,y,z); + unit_voro.plane(-x,-y,-z); +} + +/** Calculates whether the unit Voronoi cell intersects a given periodic image + * of the domain. + * \param[in] (dx,dy,dz) the displacement of the periodic image. + * \param[out] vol the proportion of the unit cell volume within this image, + * only computed in the case that the two intersect. + * \return True if they intersect, false otherwise. */ +bool unitcell::intersects_image(double dx,double dy,double dz,double &vol) { + const double bxinv=1/bx,byinv=1/by,bzinv=1/bz,ivol=bxinv*byinv*bzinv; + voronoicell c; + c=unit_voro; + dx*=2;dy*=2;dz*=2; + if(!c.plane(0,0,bzinv,dz+1)) return false; + if(!c.plane(0,0,-bzinv,-dz+1)) return false; + if(!c.plane(0,byinv,-byz*byinv*bzinv,dy+1)) return false; + if(!c.plane(0,-byinv,byz*byinv*bzinv,-dy+1)) return false; + if(!c.plane(bxinv,-bxy*bxinv*byinv,(bxy*byz-by*bxz)*ivol,dx+1)) return false; + if(!c.plane(-bxinv,bxy*bxinv*byinv,(-bxy*byz+by*bxz)*ivol,-dx+1)) return false; + vol=c.volume()*ivol; + return true; +} + +/** Computes a list of periodic domain images that intersect the unit Voronoi cell. + * \param[out] vi a vector containing triplets (i,j,k) corresponding to domain + * images that intersect the unit Voronoi cell, when it is + * centered in the middle of the primary domain. + * \param[out] vd a vector containing the fraction of the Voronoi cell volume + * within each corresponding image listed in vi. */ +void unitcell::images(std::vector<int> &vi,std::vector<double> &vd) { + const int ms2=max_unit_voro_shells*2+1,mss=ms2*ms2*ms2; + bool *a=new bool[mss],*ac=a+max_unit_voro_shells*(1+ms2*(1+ms2)),*ap=a; + int i,j,k; + double vol; + + // Initialize mask + while(ap<ac) *(ap++)=true; + *(ap++)=false; + while(ap<a+mss) *(ap++)=true; + + // Set up the queue and add (0,0,0) image to it + std::queue<int> q; + q.push(0);q.push(0);q.push(0); + + while(!q.empty()) { + + // Read the next entry on the queue + i=q.front();q.pop(); + j=q.front();q.pop(); + k=q.front();q.pop(); + + // Check intersection of this image + if(intersects_image(i,j,k,vol)) { + + // Add this entry to the output vectors + vi.push_back(i); + vi.push_back(j); + vi.push_back(k); + vd.push_back(vol); + + // Add neighbors to the queue if they have not been + // tested + ap=ac+i+ms2*(j+ms2*k); + if(k>-max_unit_voro_shells&&*(ap-ms2*ms2)) {q.push(i);q.push(j);q.push(k-1);*(ap-ms2*ms2)=false;} + if(j>-max_unit_voro_shells&&*(ap-ms2)) {q.push(i);q.push(j-1);q.push(k);*(ap-ms2)=false;} + if(i>-max_unit_voro_shells&&*(ap-1)) {q.push(i-1);q.push(j);q.push(k);*(ap-1)=false;} + if(i<max_unit_voro_shells&&*(ap+1)) {q.push(i+1);q.push(j);q.push(k);*(ap+1)=false;} + if(j<max_unit_voro_shells&&*(ap+ms2)) {q.push(i);q.push(j+1);q.push(k);*(ap+ms2)=false;} + if(k<max_unit_voro_shells&&*(ap+ms2*ms2)) {q.push(i);q.push(j);q.push(k+1);*(ap+ms2*ms2)=false;} + } + } + + // Remove mask memory + delete [] a; +} + +/** Tests to see if a shell of periodic images could possibly cut the periodic + * unit cell. + * \param[in] l the index of the shell to consider. + * \return True if a point in the shell cuts the cell, false otherwise. */ +bool unitcell::unit_voro_intersect(int l) { + int i,j; + if(unit_voro_test(l,0,0)) return true; + for(i=1;i<l;i++) { + if(unit_voro_test(l,i,0)) return true; + if(unit_voro_test(-l,i,0)) return true; + } + for(i=-l;i<=l;i++) if(unit_voro_test(i,l,0)) return true; + for(i=1;i<l;i++) for(j=-l+1;j<=l;j++) { + if(unit_voro_test(l,j,i)) return true; + if(unit_voro_test(-j,l,i)) return true; + if(unit_voro_test(-l,-j,i)) return true; + if(unit_voro_test(j,-l,i)) return true; + } + for(i=-l;i<=l;i++) for(j=-l;j<=l;j++) if(unit_voro_test(i,j,l)) return true; + return false; +} + +/** Tests to see if a plane cut from a particular periodic image will cut th + * unit Voronoi cell. + * \param[in] (i,j,k) the index of the periodic image to consider. + * \return True if the image cuts the cell, false otherwise. */ +inline bool unitcell::unit_voro_test(int i,int j,int k) { + double x=i*bx+j*bxy+k*bxz,y=j*by+k*byz,z=k*bz; + double rsq=x*x+y*y+z*z; + return unit_voro.plane_intersects(x,y,z,rsq); +} + +/** Draws the periodic domain in gnuplot format. + * \param[in] fp the file handle to write to. */ +void unitcell::draw_domain_gnuplot(FILE *fp) { + fprintf(fp,"0 0 0\n%g 0 0\n%g %g 0\n%g %g 0\n",bx,bx+bxy,by,bxy,by); + fprintf(fp,"%g %g %g\n%g %g %g\n%g %g %g\n%g %g %g\n",bxy+bxz,by+byz,bz,bx+bxy+bxz,by+byz,bz,bx+bxz,byz,bz,bxz,byz,bz); + fprintf(fp,"0 0 0\n%g %g 0\n\n%g %g %g\n%g %g %g\n\n",bxy,by,bxz,byz,bz,bxy+bxz,by+byz,bz); + fprintf(fp,"%g 0 0\n%g %g %g\n\n%g %g 0\n%g %g %g\n\n",bx,bx+bxz,byz,bz,bx+bxy,by,bx+bxy+bxz,by+byz,bz); +} + +/** Draws the periodic domain in POV-Ray format. + * \param[in] fp the file handle to write to. */ +void unitcell::draw_domain_pov(FILE *fp) { + fprintf(fp,"cylinder{0,0,0>,<%g,0,0>,rr}\n" + "cylinder{<%g,%g,0>,<%g,%g,0>,rr}\n",bx,bxy,by,bx+bxy,by); + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",bxz,byz,bz,bx+bxz,byz,bz,bxy+bxz,by+byz,bz,bx+bxy+bxz,by+byz,bz); + fprintf(fp,"cylinder{<0,0,0>,<%g,%g,0>,rr}\n" + "cylinder{<%g,0,0>,<%g,%g,0>,rr}\n",bxy,by,bx,bx+bxy,by); + fprintf(fp,"cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,%g>,<%g,%g,%g>,rr}\n",bxz,byz,bz,bxy+bxz,by+byz,bz,bx+bxz,byz,bz,bx+bxy+bxz,by+byz,bz); + fprintf(fp,"cylinder{<0,0,0>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,0,0>,<%g,%g,%g>,rr}\n",bxz,byz,bz,bx,bx+bxz,byz,bz); + fprintf(fp,"cylinder{<%g,%g,0>,<%g,%g,%g>,rr}\n" + "cylinder{<%g,%g,0>,<%g,%g,%g>,rr}\n",bxy,by,bxy+bxz,by+byz,bz,bx+bxy,by,bx+bxy+bxz,by+byz,bz); + fprintf(fp,"sphere{<0,0,0>,rr}\nsphere{<%g,0,0>,rr}\n" + "sphere{<%g,%g,0>,rr}\nsphere{<%g,%g,0>,rr}\n",bx,bxy,by,bx+bxy,by); + fprintf(fp,"sphere{<%g,%g,%g>,rr}\nsphere{<%g,%g,%g>,rr}\n" + "sphere{<%g,%g,%g>,rr}\nsphere{<%g,%g,%g>,rr}\n",bxz,byz,bz,bx+bxz,byz,bz,bxy+bxz,by+byz,bz,bx+bxy+bxz,by+byz,bz); +} + +} diff --git a/contrib/voro++/src/v_base.cc b/contrib/voro++/src/v_base.cc new file mode 100644 index 0000000000000000000000000000000000000000..56cb98ca0a06790edb36c1b20666f58364c478c5 --- /dev/null +++ b/contrib/voro++/src/v_base.cc @@ -0,0 +1,118 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file v_base.cc + * \brief Function implementations for the base Voronoi container class. */ + +#include "v_base.hh" +#include "config.hh" + +namespace voro { + +/** This function is called during container construction. The routine scans + * all of the worklists in the wl[] array. For a given worklist of blocks + * labeled \f$w_1\f$ to \f$w_n\f$, it computes a sequence \f$r_0\f$ to + * \f$r_n\f$ so that $r_i$ is the minimum distance to all the blocks + * \f$w_{j}\f$ where \f$j>i\f$ and all blocks outside the worklist. The values + * of \f$r_n\f$ is calculated first, as the minimum distance to any block in + * the shell surrounding the worklist. The \f$r_i\f$ are then computed in + * reverse order by considering the distance to \f$w_{i+1}\f$. */ +voro_base::voro_base(int nx_,int ny_,int nz_,double boxx_,double boxy_,double boxz_) : + nx(nx_), ny(ny_), nz(nz_), nxy(nx_*ny_), nxyz(nxy*nz_), boxx(boxx_), boxy(boxy_), boxz(boxz_), + xsp(1/boxx_), ysp(1/boxy_), zsp(1/boxz_), mrad(new double[wl_hgridcu*wl_seq_length]) { + const unsigned int b1=1<<21,b2=1<<22,b3=1<<24,b4=1<<25,b5=1<<27,b6=1<<28; + const double xstep=boxx/wl_fgrid,ystep=boxy/wl_fgrid,zstep=boxz/wl_fgrid; + int i,j,k,lx,ly,lz,q; + unsigned int f,*e=const_cast<unsigned int*> (wl); + double xlo,ylo,zlo,xhi,yhi,zhi,minr,*radp=mrad; + for(zlo=0,zhi=zstep,lz=0;lz<wl_hgrid;zlo=zhi,zhi+=zstep,lz++) { + for(ylo=0,yhi=ystep,ly=0;ly<wl_hgrid;ylo=yhi,yhi+=ystep,ly++) { + for(xlo=0,xhi=xstep,lx=0;lx<wl_hgrid;xlo=xhi,xhi+=xstep,lx++) { + minr=large_number; + for(q=e[0]+1;q<wl_seq_length;q++) { + f=e[q]; + i=(f&127)-64; + j=(f>>7&127)-64; + k=(f>>14&127)-64; + if((f&b2)==b2) { + compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i-1,j,k); + if((f&b1)==0) compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i+1,j,k); + } else if((f&b1)==b1) compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i+1,j,k); + if((f&b4)==b4) { + compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i,j-1,k); + if((f&b3)==0) compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i,j+1,k); + } else if((f&b3)==b3) compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i,j+1,k); + if((f&b6)==b6) { + compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i,j,k-1); + if((f&b5)==0) compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i,j,k+1); + } else if((f&b5)==b5) compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i,j,k+1); + } + q--; + while(q>0) { + radp[q]=minr; + f=e[q]; + i=(f&127)-64; + j=(f>>7&127)-64; + k=(f>>14&127)-64; + compute_minimum(minr,xlo,xhi,ylo,yhi,zlo,zhi,i,j,k); + q--; + } + *radp=minr; + e+=wl_seq_length; + radp+=wl_seq_length; + } + } + } +} + +/** Computes the minimum distance from a subregion to a given block. If this distance + * is smaller than the value of minr, then it passes + * \param[in,out] minr a pointer to the current minimum distance. If the distance + * computed in this function is smaller, then this distance is + * set to the new one. + * \param[out] (xlo,ylo,zlo) the lower coordinates of the subregion being + * considered. + * \param[out] (xhi,yhi,zhi) the upper coordinates of the subregion being + * considered. + * \param[in] (ti,tj,tk) the coordinates of the block. */ +void voro_base::compute_minimum(double &minr,double &xlo,double &xhi,double &ylo,double &yhi,double &zlo,double &zhi,int ti,int tj,int tk) { + double radsq,temp; + if(ti>0) {temp=boxx*ti-xhi;radsq=temp*temp;} + else if(ti<0) {temp=xlo-boxx*(1+ti);radsq=temp*temp;} + else radsq=0; + + if(tj>0) {temp=boxy*tj-yhi;radsq+=temp*temp;} + else if(tj<0) {temp=ylo-boxy*(1+tj);radsq+=temp*temp;} + + if(tk>0) {temp=boxz*tk-zhi;radsq+=temp*temp;} + else if(tk<0) {temp=zlo-boxz*(1+tk);radsq+=temp*temp;} + + if(radsq<minr) minr=radsq; +} + +/** Checks to see whether "%n" appears in a format sequence to determine + * whether neighbor information is required or not. + * \param[in] format the format string to check. + * \return True if a "%n" is found, false otherwise. */ +bool voro_base::contains_neighbor(const char *format) { + char *fmp=(const_cast<char*>(format)); + + // Check to see if "%n" appears in the format sequence + while(*fmp!=0) { + if(*fmp=='%') { + fmp++; + if(*fmp=='n') return true; + else if(*fmp==0) return false; + } + fmp++; + } + + return false; +} + +#include "v_base_wl.cc" + +} diff --git a/contrib/voro++/src/v_base_wl.cc b/contrib/voro++/src/v_base_wl.cc new file mode 100644 index 0000000000000000000000000000000000000000..7cb05340e6ff0d7738329b38834f5bc1f4c691b4 --- /dev/null +++ b/contrib/voro++/src/v_base_wl.cc @@ -0,0 +1,84 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file v_base_wl.cc + * \brief The table of block worklists that are used during the cell + * computation, which is part of the voro_base class. + * + * This file is automatically generated by worklist_gen.pl and it is not + * intended to be edited by hand. */ + + +#include "v_base.hh" + +using namespace voro; + +const unsigned int voro_base::wl[wl_seq_length*wl_hgridcu]={ + 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Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file v_compute.cc + * \brief Function implementantions for the voro_compute template. */ + +#include "worklist.hh" +#include "v_compute.hh" +#include "rad_option.hh" +#include "container.hh" +#include "container_prd.hh" + +namespace voro { + +/** The class constructor initializes constants from the container class, and + * sets up the mask and queue used for Voronoi computations. + * \param[in] con_ a reference to the container class to use. + * \param[in] (hx_,hy_,hz_) the size of the mask to use. */ +template<class c_class> +voro_compute<c_class>::voro_compute(c_class &con_,int hx_,int hy_,int hz_) : + con(con_), boxx(con_.boxx), boxy(con_.boxy), boxz(con_.boxz), + xsp(con_.xsp), ysp(con_.ysp), zsp(con_.zsp), + hx(hx_), hy(hy_), hz(hz_), hxy(hx_*hy_), hxyz(hxy*hz_), ps(con_.ps), + id(con_.id), p(con_.p), co(con_.co), bxsq(boxx*boxx+boxy*boxy+boxz*boxz), + mv(0), qu_size(3*(3+hxy+hz*(hx+hy))), wl(con_.wl), mrad(con_.mrad), + mask(new unsigned int[hxyz]), qu(new int[qu_size]), qu_l(qu+qu_size) { + reset_mask(); +} + +/** Scans all of the particles within a block to see if any of them have a + * smaller distance to the given test vector. If one is found, the routine + * updates the minimum distance and store information about this particle. + * \param[in] ijk the index of the block. + * \param[in] (x,y,z) the test vector to consider (which may have already had a + * periodic displacement applied to it). + * \param[in] (di,dj,dk) the coordinates of the current block, to store if the + * particle record is updated. + * \param[in,out] w a reference to a particle record in which to store + * information about the particle whose Voronoi cell the + * vector is within. + * \param[in,out] mrs the current minimum distance, that may be updated if a + * closer particle is found. */ +template<class c_class> +inline void voro_compute<c_class>::scan_all(int ijk,double x,double y,double z,int di,int dj,int dk,particle_record &w,double &mrs) { + double x1,y1,z1,rs;bool in_block=false; + for(int l=0;l<co[ijk];l++) { + x1=p[ijk][ps*l]-x; + y1=p[ijk][ps*l+1]-y; + z1=p[ijk][ps*l+2]-z; + rs=con.r_current_sub(x1*x1+y1*y1+z1*z1,ijk,l); + if(rs<mrs) {mrs=rs;w.l=l;in_block=true;} + } + if(in_block) {w.ijk=ijk;w.di=di;w.dj=dj,w.dk=dk;} +} + +/** Finds the Voronoi cell that given vector is within. For containers that are + * not radially dependent, this corresponds to findig the particle that is + * closest to the vector; for the radical tessellation containers, this + * corresponds to a finding the minimum weighted distance. + * \param[in] (x,y,z) the vector to consider. + * \param[in] (ci,cj,ck) the coordinates of the block that the test particle is + * in relative to the container data structure. + * \param[in] ijk the index of the block that the test particle is in. + * \param[out] w a reference to a particle record in which to store information + * about the particle whose Voronoi cell the vector is within. + * \param[out] mrs the minimum computed distance. */ +template<class c_class> +void voro_compute<c_class>::find_voronoi_cell(double x,double y,double z,int ci,int cj,int ck,int ijk,particle_record &w,double &mrs) { + double qx=0,qy=0,qz=0,rs; + int i,j,k,di,dj,dk,ei,ej,ek,f,g,disp; + double fx,fy,fz,mxs,mys,mzs,*radp; + unsigned int q,*e,*mijk; + + // Init setup for parameters to return + w.ijk=-1;mrs=large_number; + + con.initialize_search(ci,cj,ck,ijk,i,j,k,disp); + + // Test all particles in the particle's local region first + scan_all(ijk,x,y,z,0,0,0,w,mrs); + + // Now compute the fractional position of the particle within its + // region and store it in (fx,fy,fz). We use this to compute an index + // (di,dj,dk) of which subregion the particle is within. + unsigned int m1,m2; + con.frac_pos(x,y,z,ci,cj,ck,fx,fy,fz); + di=int(fx*xsp*wl_fgrid);dj=int(fy*ysp*wl_fgrid);dk=int(fz*zsp*wl_fgrid); + + // The indices (di,dj,dk) tell us which worklist to use, to test the + // blocks in the optimal order. But we only store worklists for the + // eighth of the region where di, dj, and dk are all less than half the + // full grid. The rest of the cases are handled by symmetry. In this + // section, we detect for these cases, by reflecting high values of di, + // dj, and dk. For these cases, a mask is constructed in m1 and m2 + // which is used to flip the worklist information when it is loaded. + if(di>=wl_hgrid) { + mxs=boxx-fx; + m1=127+(3<<21);m2=1+(1<<21);di=wl_fgrid-1-di;if(di<0) di=0; + } else {m1=m2=0;mxs=fx;} + if(dj>=wl_hgrid) { + mys=boxy-fy; + m1|=(127<<7)+(3<<24);m2|=(1<<7)+(1<<24);dj=wl_fgrid-1-dj;if(dj<0) dj=0; + } else mys=fy; + if(dk>=wl_hgrid) { + mzs=boxz-fz; + m1|=(127<<14)+(3<<27);m2|=(1<<14)+(1<<27);dk=wl_fgrid-1-dk;if(dk<0) dk=0; + } else mzs=fz; + + // Do a quick test to account for the case when the minimum radius is + // small enought that no other blocks need to be considered + rs=con.r_max_add(mrs); + if(mxs*mxs>rs&&mys*mys>rs&&mzs*mzs>rs) return; + + // Now compute which worklist we are going to use, and set radp and e to + // point at the right offsets + ijk=di+wl_hgrid*(dj+wl_hgrid*dk); + radp=mrad+ijk*wl_seq_length; + e=(const_cast<unsigned int*> (wl))+ijk*wl_seq_length; + + // Read in how many items in the worklist can be tested without having to + // worry about writing to the mask + f=e[0];g=0; + do { + + // If mrs is less than the minimum distance to any untested + // block, then we are done + if(con.r_max_add(mrs)<radp[g]) return; + g++; + + // Load in a block off the worklist, permute it with the + // symmetry mask, and decode its position. These are all + // integer bit operations so they should run very fast. + q=e[g];q^=m1;q+=m2; + di=q&127;di-=64; + dj=(q>>7)&127;dj-=64; + dk=(q>>14)&127;dk-=64; + + // Check that the worklist position is in range + ei=di+i;if(ei<0||ei>=hx) continue; + ej=dj+j;if(ej<0||ej>=hy) continue; + ek=dk+k;if(ek<0||ek>=hz) continue; + + // Call the compute_min_max_radius() function. This returns + // true if the minimum distance to the block is bigger than the + // current mrs, in which case we skip this block and move on. + // Otherwise, it computes the maximum distance to the block and + // returns it in crs. + if(compute_min_radius(di,dj,dk,fx,fy,fz,mrs)) continue; + + // Now compute which region we are going to loop over, adding a + // displacement for the periodic cases + ijk=con.region_index(ci,cj,ck,ei,ej,ek,qx,qy,qz,disp); + + // If mrs is bigger than the maximum distance to the block, + // then we have to test all particles in the block for + // intersections. Otherwise, we do additional checks and skip + // those particles which can't possibly intersect the block. + scan_all(ijk,x-qx,y-qy,z-qz,di,dj,dk,w,mrs); + } while(g<f); + + // Update mask value and initialize queue + mv++; + if(mv==0) {reset_mask();mv=1;} + int *qu_s=qu,*qu_e=qu; + + while(g<wl_seq_length-1) { + + // If mrs is less than the minimum distance to any untested + // block, then we are done + if(con.r_max_add(mrs)<radp[g]) return; + g++; + + // Load in a block off the worklist, permute it with the + // symmetry mask, and decode its position. These are all + // integer bit operations so they should run very fast. + q=e[g];q^=m1;q+=m2; + di=q&127;di-=64; + dj=(q>>7)&127;dj-=64; + dk=(q>>14)&127;dk-=64; + + // Compute the position in the mask of the current block. If + // this lies outside the mask, then skip it. Otherwise, mark + // it. + ei=di+i;if(ei<0||ei>=hx) continue; + ej=dj+j;if(ej<0||ej>=hy) continue; + ek=dk+k;if(ek<0||ek>=hz) continue; + mijk=mask+ei+hx*(ej+hy*ek); + *mijk=mv; + + // Skip this block if it is further away than the current + // minimum radius + if(compute_min_radius(di,dj,dk,fx,fy,fz,mrs)) continue; + + // Now compute which region we are going to loop over, adding a + // displacement for the periodic cases + ijk=con.region_index(ci,cj,ck,ei,ej,ek,qx,qy,qz,disp); + scan_all(ijk,x-qx,y-qy,z-qz,di,dj,dk,w,mrs); + + if(qu_e>qu_l-18) add_list_memory(qu_s,qu_e); + scan_bits_mask_add(q,mijk,ei,ej,ek,qu_e); + } + + // Do a check to see if we've reached the radius cutoff + if(con.r_max_add(mrs)<radp[g]) return; + + // We were unable to completely compute the cell based on the blocks in + // the worklist, so now we have to go block by block, reading in items + // off the list + while(qu_s!=qu_e) { + + // Read the next entry of the queue + if(qu_s==qu_l) qu_s=qu; + ei=*(qu_s++);ej=*(qu_s++);ek=*(qu_s++); + di=ei-i;dj=ej-j;dk=ek-k; + if(compute_min_radius(di,dj,dk,fx,fy,fz,mrs)) continue; + + ijk=con.region_index(ci,cj,ck,ei,ej,ek,qx,qy,qz,disp); + scan_all(ijk,x-qx,y-qy,z-qz,di,dj,dk,w,mrs); + + // Test the neighbors of the current block, and add them to the + // block list if they haven't already been tested + if((qu_s<=qu_e?(qu_l-qu_e)+(qu_s-qu):qu_s-qu_e)<18) add_list_memory(qu_s,qu_e); + add_to_mask(ei,ej,ek,qu_e); + } +} + +/** Scans the six orthogonal neighbors of a given block and adds them to the + * queue if they haven't been considered already. It assumes that the queue + * will definitely have enough memory to add six entries at the end. + * \param[in] (ei,ej,ek) the block to consider. + * \param[in,out] qu_e a pointer to the end of the queue. */ +template<class c_class> +inline void voro_compute<c_class>::add_to_mask(int ei,int ej,int ek,int *&qu_e) { + unsigned int *mijk=mask+ei+hx*(ej+hy*ek); + if(ek>0) if(*(mijk-hxy)!=mv) {if(qu_e==qu_l) qu_e=qu;*(mijk-hxy)=mv;*(qu_e++)=ei;*(qu_e++)=ej;*(qu_e++)=ek-1;} + if(ej>0) if(*(mijk-hx)!=mv) {if(qu_e==qu_l) qu_e=qu;*(mijk-hx)=mv;*(qu_e++)=ei;*(qu_e++)=ej-1;*(qu_e++)=ek;} + if(ei>0) if(*(mijk-1)!=mv) {if(qu_e==qu_l) qu_e=qu;*(mijk-1)=mv;*(qu_e++)=ei-1;*(qu_e++)=ej;*(qu_e++)=ek;} + if(ei<hx-1) if(*(mijk+1)!=mv) {if(qu_e==qu_l) qu_e=qu;*(mijk+1)=mv;*(qu_e++)=ei+1;*(qu_e++)=ej;*(qu_e++)=ek;} + if(ej<hy-1) if(*(mijk+hx)!=mv) {if(qu_e==qu_l) qu_e=qu;*(mijk+hx)=mv;*(qu_e++)=ei;*(qu_e++)=ej+1;*(qu_e++)=ek;} + if(ek<hz-1) if(*(mijk+hxy)!=mv) {if(qu_e==qu_l) qu_e=qu;*(mijk+hxy)=mv;*(qu_e++)=ei;*(qu_e++)=ej;*(qu_e++)=ek+1;} +} + +/** Scans a worklist entry and adds any blocks to the queue + * \param[in] (ei,ej,ek) the block to consider. + * \param[in,out] qu_e a pointer to the end of the queue. */ +template<class c_class> +inline void voro_compute<c_class>::scan_bits_mask_add(unsigned int q,unsigned int *mijk,int ei,int ej,int ek,int *&qu_e) { + const unsigned int b1=1<<21,b2=1<<22,b3=1<<24,b4=1<<25,b5=1<<27,b6=1<<28; + if((q&b2)==b2) { + if(ei>0) {*(mijk-1)=mv;*(qu_e++)=ei-1;*(qu_e++)=ej;*(qu_e++)=ek;} + if((q&b1)==0&&ei<hx-1) {*(mijk+1)=mv;*(qu_e++)=ei+1;*(qu_e++)=ej;*(qu_e++)=ek;} + } else if((q&b1)==b1&&ei<hx-1) {*(mijk+1)=mv;*(qu_e++)=ei+1;*(qu_e++)=ej;*(qu_e++)=ek;} + if((q&b4)==b4) { + if(ej>0) {*(mijk-hx)=mv;*(qu_e++)=ei;*(qu_e++)=ej-1;*(qu_e++)=ek;} + if((q&b3)==0&&ej<hy-1) {*(mijk+hx)=mv;*(qu_e++)=ei;*(qu_e++)=ej+1;*(qu_e++)=ek;} + } else if((q&b3)==b3&&ej<hy-1) {*(mijk+hx)=mv;*(qu_e++)=ei;*(qu_e++)=ej+1;*(qu_e++)=ek;} + if((q&b6)==b6) { + if(ek>0) {*(mijk-hxy)=mv;*(qu_e++)=ei;*(qu_e++)=ej;*(qu_e++)=ek-1;} + if((q&b5)==0&&ek<hz-1) {*(mijk+hxy)=mv;*(qu_e++)=ei;*(qu_e++)=ej;*(qu_e++)=ek+1;} + } else if((q&b5)==b5&&ek<hz-1) {*(mijk+hxy)=mv;*(qu_e++)=ei;*(qu_e++)=ej;*(qu_e++)=ek+1;} +} + +/** This routine computes a Voronoi cell for a single particle in the + * container. It can be called by the user, but is also forms the core part of + * several of the main functions, such as store_cell_volumes(), print_all(), + * and the drawing routines. The algorithm constructs the cell by testing over + * the neighbors of the particle, working outwards until it reaches those + * particles which could not possibly intersect the cell. For maximum + * efficiency, this algorithm is divided into three parts. In the first + * section, the algorithm tests over the blocks which are in the immediate + * vicinity of the particle, by making use of one of the precomputed worklists. + * The code then continues to test blocks on the worklist, but also begins to + * construct a list of neighboring blocks outside the worklist which may need + * to be test. In the third section, the routine starts testing these + * neighboring blocks, evaluating whether or not a particle in them could + * possibly intersect the cell. For blocks that intersect the cell, it tests + * the particles in that block, and then adds the block neighbors to the list + * of potential places to consider. + * \param[in,out] c a reference to a voronoicell object. + * \param[in] ijk the index of the block that the test particle is in. + * \param[in] s the index of the particle within the test block. + * \param[in] (ci,cj,ck) the coordinates of the block that the test particle is + * in relative to the container data structure. + * \return False if the Voronoi cell was completely removed during the + * computation and has zero volume, true otherwise. */ +template<class c_class> +template<class v_cell> +bool voro_compute<c_class>::compute_cell(v_cell &c,int ijk,int s,int ci,int cj,int ck) { + static const int count_list[8]={7,11,15,19,26,35,45,59},*count_e=count_list+8; + double x,y,z,x1,y1,z1,qx=0,qy=0,qz=0; + double xlo,ylo,zlo,xhi,yhi,zhi,x2,y2,z2,rs; + int i,j,k,di,dj,dk,ei,ej,ek,f,g,l,disp; + double fx,fy,fz,gxs,gys,gzs,*radp; + unsigned int q,*e,*mijk; + + if(!con.initialize_voronoicell(c,ijk,s,ci,cj,ck,i,j,k,x,y,z,disp)) return false; + con.r_init(ijk,s); + + // Initialize the Voronoi cell to fill the entire container + double crs,mrs; + + int next_count=3,*count_p=(const_cast<int*> (count_list)); + + // Test all particles in the particle's local region first + for(l=0;l<s;l++) { + x1=p[ijk][ps*l]-x; + y1=p[ijk][ps*l+1]-y; + z1=p[ijk][ps*l+2]-z; + rs=con.r_scale(x1*x1+y1*y1+z1*z1,ijk,l); + if(!c.nplane(x1,y1,z1,rs,id[ijk][l])) return false; + } + l++; + while(l<co[ijk]) { + x1=p[ijk][ps*l]-x; + y1=p[ijk][ps*l+1]-y; + z1=p[ijk][ps*l+2]-z; + rs=con.r_scale(x1*x1+y1*y1+z1*z1,ijk,l); + if(!c.nplane(x1,y1,z1,rs,id[ijk][l])) return false; + l++; + } + + // Now compute the maximum distance squared from the cell center to a + // vertex. This is used to cut off the calculation since we only need + // to test out to twice this range. + mrs=c.max_radius_squared(); + + // Now compute the fractional position of the particle within its + // region and store it in (fx,fy,fz). We use this to compute an index + // (di,dj,dk) of which subregion the particle is within. + unsigned int m1,m2; + con.frac_pos(x,y,z,ci,cj,ck,fx,fy,fz); + di=int(fx*xsp*wl_fgrid);dj=int(fy*ysp*wl_fgrid);dk=int(fz*zsp*wl_fgrid); + + // The indices (di,dj,dk) tell us which worklist to use, to test the + // blocks in the optimal order. But we only store worklists for the + // eighth of the region where di, dj, and dk are all less than half the + // full grid. The rest of the cases are handled by symmetry. In this + // section, we detect for these cases, by reflecting high values of di, + // dj, and dk. For these cases, a mask is constructed in m1 and m2 + // which is used to flip the worklist information when it is loaded. + if(di>=wl_hgrid) { + gxs=fx; + m1=127+(3<<21);m2=1+(1<<21);di=wl_fgrid-1-di;if(di<0) di=0; + } else {m1=m2=0;gxs=boxx-fx;} + if(dj>=wl_hgrid) { + gys=fy; + m1|=(127<<7)+(3<<24);m2|=(1<<7)+(1<<24);dj=wl_fgrid-1-dj;if(dj<0) dj=0; + } else gys=boxy-fy; + if(dk>=wl_hgrid) { + gzs=fz; + m1|=(127<<14)+(3<<27);m2|=(1<<14)+(1<<27);dk=wl_fgrid-1-dk;if(dk<0) dk=0; + } else gzs=boxz-fz; + gxs*=gxs;gys*=gys;gzs*=gzs; + + // Now compute which worklist we are going to use, and set radp and e to + // point at the right offsets + ijk=di+wl_hgrid*(dj+wl_hgrid*dk); + radp=mrad+ijk*wl_seq_length; + e=(const_cast<unsigned int*> (wl))+ijk*wl_seq_length; + + // Read in how many items in the worklist can be tested without having to + // worry about writing to the mask + f=e[0];g=0; + do { + + // At the intervals specified by count_list, we recompute the + // maximum radius squared + if(g==next_count) { + mrs=c.max_radius_squared(); + if(count_p!=count_e) next_count=*(count_p++); + } + + // If mrs is less than the minimum distance to any untested + // block, then we are done + if(con.r_ctest(radp[g],mrs)) return true; + g++; + + // Load in a block off the worklist, permute it with the + // symmetry mask, and decode its position. These are all + // integer bit operations so they should run very fast. + q=e[g];q^=m1;q+=m2; + di=q&127;di-=64; + dj=(q>>7)&127;dj-=64; + dk=(q>>14)&127;dk-=64; + + // Check that the worklist position is in range + ei=di+i;if(ei<0||ei>=hx) continue; + ej=dj+j;if(ej<0||ej>=hy) continue; + ek=dk+k;if(ek<0||ek>=hz) continue; + + // Call the compute_min_max_radius() function. This returns + // true if the minimum distance to the block is bigger than the + // current mrs, in which case we skip this block and move on. + // Otherwise, it computes the maximum distance to the block and + // returns it in crs. + if(compute_min_max_radius(di,dj,dk,fx,fy,fz,gxs,gys,gzs,crs,mrs)) continue; + + // Now compute which region we are going to loop over, adding a + // displacement for the periodic cases + ijk=con.region_index(ci,cj,ck,ei,ej,ek,qx,qy,qz,disp); + + // If mrs is bigger than the maximum distance to the block, + // then we have to test all particles in the block for + // intersections. Otherwise, we do additional checks and skip + // those particles which can't possibly intersect the block. + if(co[ijk]>0) { + l=0;x2=x-qx;y2=y-qy;z2=z-qz; + if(!con.r_ctest(crs,mrs)) { + do { + x1=p[ijk][ps*l]-x2; + y1=p[ijk][ps*l+1]-y2; + z1=p[ijk][ps*l+2]-z2; + rs=con.r_scale(x1*x1+y1*y1+z1*z1,ijk,l); + if(!c.nplane(x1,y1,z1,rs,id[ijk][l])) return false; + l++; + } while (l<co[ijk]); + } else { + do { + x1=p[ijk][ps*l]-x2; + y1=p[ijk][ps*l+1]-y2; + z1=p[ijk][ps*l+2]-z2; + rs=x1*x1+y1*y1+z1*z1; + if(con.r_scale_check(rs,mrs,ijk,l)&&!c.nplane(x1,y1,z1,rs,id[ijk][l])) return false; + l++; + } while (l<co[ijk]); + } + } + } while(g<f); + + // If we reach here, we were unable to compute the entire cell using + // the first part of the worklist. This section of the algorithm + // continues the worklist, but it now starts preparing the mask that we + // need if we end up going block by block. We do the same as before, + // but we put a mark down on the mask for every block that's tested. + // The worklist also contains information about which neighbors of each + // block are not also on the worklist, and we start storing those + // points in a list in case we have to go block by block. Update the + // mask counter, and if it wraps around then reset the whole mask; that + // will only happen once every 2^32 tries. + mv++; + if(mv==0) {reset_mask();mv=1;} + + // Set the queue pointers + int *qu_s=qu,*qu_e=qu; + + while(g<wl_seq_length-1) { + + // At the intervals specified by count_list, we recompute the + // maximum radius squared + if(g==next_count) { + mrs=c.max_radius_squared(); + if(count_p!=count_e) next_count=*(count_p++); + } + + // If mrs is less than the minimum distance to any untested + // block, then we are done + if(con.r_ctest(radp[g],mrs)) return true; + g++; + + // Load in a block off the worklist, permute it with the + // symmetry mask, and decode its position. These are all + // integer bit operations so they should run very fast. + q=e[g];q^=m1;q+=m2; + di=q&127;di-=64; + dj=(q>>7)&127;dj-=64; + dk=(q>>14)&127;dk-=64; + + // Compute the position in the mask of the current block. If + // this lies outside the mask, then skip it. Otherwise, mark + // it. + ei=di+i;if(ei<0||ei>=hx) continue; + ej=dj+j;if(ej<0||ej>=hy) continue; + ek=dk+k;if(ek<0||ek>=hz) continue; + mijk=mask+ei+hx*(ej+hy*ek); + *mijk=mv; + + // Call the compute_min_max_radius() function. This returns + // true if the minimum distance to the block is bigger than the + // current mrs, in which case we skip this block and move on. + // Otherwise, it computes the maximum distance to the block and + // returns it in crs. + if(compute_min_max_radius(di,dj,dk,fx,fy,fz,gxs,gys,gzs,crs,mrs)) continue; + + // Now compute which region we are going to loop over, adding a + // displacement for the periodic cases + ijk=con.region_index(ci,cj,ck,ei,ej,ek,qx,qy,qz,disp); + + // If mrs is bigger than the maximum distance to the block, + // then we have to test all particles in the block for + // intersections. Otherwise, we do additional checks and skip + // those particles which can't possibly intersect the block. + if(co[ijk]>0) { + l=0;x2=x-qx;y2=y-qy;z2=z-qz; + if(!con.r_ctest(crs,mrs)) { + do { + x1=p[ijk][ps*l]-x2; + y1=p[ijk][ps*l+1]-y2; + z1=p[ijk][ps*l+2]-z2; + rs=con.r_scale(x1*x1+y1*y1+z1*z1,ijk,l); + if(!c.nplane(x1,y1,z1,rs,id[ijk][l])) return false; + l++; + } while (l<co[ijk]); + } else { + do { + x1=p[ijk][ps*l]-x2; + y1=p[ijk][ps*l+1]-y2; + z1=p[ijk][ps*l+2]-z2; + rs=x1*x1+y1*y1+z1*z1; + if(con.r_scale_check(rs,mrs,ijk,l)&&!c.nplane(x1,y1,z1,rs,id[ijk][l])) return false; + l++; + } while (l<co[ijk]); + } + } + + // If there might not be enough memory on the list for these + // additions, then add more + if(qu_e>qu_l-18) add_list_memory(qu_s,qu_e); + + // Test the parts of the worklist element which tell us what + // neighbors of this block are not on the worklist. Store them + // on the block list, and mark the mask. + scan_bits_mask_add(q,mijk,ei,ej,ek,qu_e); + } + + // Do a check to see if we've reached the radius cutoff + if(con.r_ctest(radp[g],mrs)) return true; + + // We were unable to completely compute the cell based on the blocks in + // the worklist, so now we have to go block by block, reading in items + // off the list + while(qu_s!=qu_e) { + + // If we reached the end of the list memory loop back to the + // start + if(qu_s==qu_l) qu_s=qu; + + // Read in a block off the list, and compute the upper and lower + // coordinates in each of the three dimensions + ei=*(qu_s++);ej=*(qu_s++);ek=*(qu_s++); + xlo=(ei-i)*boxx-fx;xhi=xlo+boxx; + ylo=(ej-j)*boxy-fy;yhi=ylo+boxy; + zlo=(ek-k)*boxz-fz;zhi=zlo+boxz; + + // Carry out plane tests to see if any particle in this block + // could possibly intersect the cell + if(ei>i) { + if(ej>j) { + if(ek>k) {if(corner_test(c,xlo,ylo,zlo,xhi,yhi,zhi)) continue;} + else if(ek<k) {if(corner_test(c,xlo,ylo,zhi,xhi,yhi,zlo)) continue;} + else {if(edge_z_test(c,xlo,ylo,zlo,xhi,yhi,zhi)) continue;} + } else if(ej<j) { + if(ek>k) {if(corner_test(c,xlo,yhi,zlo,xhi,ylo,zhi)) continue;} + else if(ek<k) {if(corner_test(c,xlo,yhi,zhi,xhi,ylo,zlo)) continue;} + else {if(edge_z_test(c,xlo,yhi,zlo,xhi,ylo,zhi)) continue;} + } else { + if(ek>k) {if(edge_y_test(c,xlo,ylo,zlo,xhi,yhi,zhi)) continue;} + else if(ek<k) {if(edge_y_test(c,xlo,ylo,zhi,xhi,yhi,zlo)) continue;} + else {if(face_x_test(c,xlo,ylo,zlo,yhi,zhi)) continue;} + } + } else if(ei<i) { + if(ej>j) { + if(ek>k) {if(corner_test(c,xhi,ylo,zlo,xlo,yhi,zhi)) continue;} + else if(ek<k) {if(corner_test(c,xhi,ylo,zhi,xlo,yhi,zlo)) continue;} + else {if(edge_z_test(c,xhi,ylo,zlo,xlo,yhi,zhi)) continue;} + } else if(ej<j) { + if(ek>k) {if(corner_test(c,xhi,yhi,zlo,xlo,ylo,zhi)) continue;} + else if(ek<k) {if(corner_test(c,xhi,yhi,zhi,xlo,ylo,zlo)) continue;} + else {if(edge_z_test(c,xhi,yhi,zlo,xlo,ylo,zhi)) continue;} + } else { + if(ek>k) {if(edge_y_test(c,xhi,ylo,zlo,xlo,yhi,zhi)) continue;} + else if(ek<k) {if(edge_y_test(c,xhi,ylo,zhi,xlo,yhi,zlo)) continue;} + else {if(face_x_test(c,xhi,ylo,zlo,yhi,zhi)) continue;} + } + } else { + if(ej>j) { + if(ek>k) {if(edge_x_test(c,xlo,ylo,zlo,xhi,yhi,zhi)) continue;} + else if(ek<k) {if(edge_x_test(c,xlo,ylo,zhi,xhi,yhi,zlo)) continue;} + else {if(face_y_test(c,xlo,ylo,zlo,xhi,zhi)) continue;} + } else if(ej<j) { + if(ek>k) {if(edge_x_test(c,xlo,yhi,zlo,xhi,ylo,zhi)) continue;} + else if(ek<k) {if(edge_x_test(c,xlo,yhi,zhi,xhi,ylo,zlo)) continue;} + else {if(face_y_test(c,xlo,yhi,zlo,xhi,zhi)) continue;} + } else { + if(ek>k) {if(face_z_test(c,xlo,ylo,zlo,xhi,yhi)) continue;} + else if(ek<k) {if(face_z_test(c,xlo,ylo,zhi,xhi,yhi)) continue;} + else voro_fatal_error("Compute cell routine revisiting central block, which should never\nhappen.",VOROPP_INTERNAL_ERROR); + } + } + + // Now compute the region that we are going to test over, and + // set a displacement vector for the periodic cases + ijk=con.region_index(ci,cj,ck,ei,ej,ek,qx,qy,qz,disp); + + // Loop over all the elements in the block to test for cuts. It + // would be possible to exclude some of these cases by testing + // against mrs, but this will probably not save time. + if(co[ijk]>0) { + l=0;x2=x-qx;y2=y-qy;z2=z-qz; + do { + x1=p[ijk][ps*l]-x2; + y1=p[ijk][ps*l+1]-y2; + z1=p[ijk][ps*l+2]-z2; + rs=con.r_scale(x1*x1+y1*y1+z1*z1,ijk,l); + if(!c.nplane(x1,y1,z1,rs,id[ijk][l])) return false; + l++; + } while (l<co[ijk]); + } + + // If there's not much memory on the block list then add more + if((qu_s<=qu_e?(qu_l-qu_e)+(qu_s-qu):qu_s-qu_e)<18) add_list_memory(qu_s,qu_e); + + // Test the neighbors of the current block, and add them to the + // block list if they haven't already been tested + add_to_mask(ei,ej,ek,qu_e); + } + + return true; +} + +/** This function checks to see whether a particular block can possibly have + * any intersection with a Voronoi cell, for the case when the closest point + * from the cell center to the block is at a corner. + * \param[in,out] c a reference to a Voronoi cell. + * \param[in] (xl,yl,zl) the relative coordinates of the corner of the block + * closest to the cell center. + * \param[in] (xh,yh,zh) the relative coordinates of the corner of the block + * furthest away from the cell center. + * \return False if the block may intersect, true if does not. */ +template<class c_class> +template<class v_cell> +bool voro_compute<c_class>::corner_test(v_cell &c,double xl,double yl,double zl,double xh,double yh,double zh) { + con.r_prime(xl*xl+yl*yl+zl*zl); + if(c.plane_intersects_guess(xh,yl,zl,con.r_cutoff(xl*xh+yl*yl+zl*zl))) return false; + if(c.plane_intersects(xh,yh,zl,con.r_cutoff(xl*xh+yl*yh+zl*zl))) return false; + if(c.plane_intersects(xl,yh,zl,con.r_cutoff(xl*xl+yl*yh+zl*zl))) return false; + if(c.plane_intersects(xl,yh,zh,con.r_cutoff(xl*xl+yl*yh+zl*zh))) return false; + if(c.plane_intersects(xl,yl,zh,con.r_cutoff(xl*xl+yl*yl+zl*zh))) return false; + if(c.plane_intersects(xh,yl,zh,con.r_cutoff(xl*xh+yl*yl+zl*zh))) return false; + return true; +} + +/** This function checks to see whether a particular block can possibly have + * any intersection with a Voronoi cell, for the case when the closest point + * from the cell center to the block is on an edge which points along the x + * direction. + * \param[in,out] c a reference to a Voronoi cell. + * \param[in] (x0,x1) the minimum and maximum relative x coordinates of the + * block. + * \param[in] (yl,zl) the relative y and z coordinates of the corner of the + * block closest to the cell center. + * \param[in] (yh,zh) the relative y and z coordinates of the corner of the + * block furthest away from the cell center. + * \return False if the block may intersect, true if does not. */ +template<class c_class> +template<class v_cell> +inline bool voro_compute<c_class>::edge_x_test(v_cell &c,double x0,double yl,double zl,double x1,double yh,double zh) { + con.r_prime(yl*yl+zl*zl); + if(c.plane_intersects_guess(x0,yl,zh,con.r_cutoff(yl*yl+zl*zh))) return false; + if(c.plane_intersects(x1,yl,zh,con.r_cutoff(yl*yl+zl*zh))) return false; + if(c.plane_intersects(x1,yl,zl,con.r_cutoff(yl*yl+zl*zl))) return false; + if(c.plane_intersects(x0,yl,zl,con.r_cutoff(yl*yl+zl*zl))) return false; + if(c.plane_intersects(x0,yh,zl,con.r_cutoff(yl*yh+zl*zl))) return false; + if(c.plane_intersects(x1,yh,zl,con.r_cutoff(yl*yh+zl*zl))) return false; + return true; +} + +/** This function checks to see whether a particular block can possibly have + * any intersection with a Voronoi cell, for the case when the closest point + * from the cell center to the block is on an edge which points along the y + * direction. + * \param[in,out] c a reference to a Voronoi cell. + * \param[in] (y0,y1) the minimum and maximum relative y coordinates of the + * block. + * \param[in] (xl,zl) the relative x and z coordinates of the corner of the + * block closest to the cell center. + * \param[in] (xh,zh) the relative x and z coordinates of the corner of the + * block furthest away from the cell center. + * \return False if the block may intersect, true if does not. */ +template<class c_class> +template<class v_cell> +inline bool voro_compute<c_class>::edge_y_test(v_cell &c,double xl,double y0,double zl,double xh,double y1,double zh) { + con.r_prime(xl*xl+zl*zl); + if(c.plane_intersects_guess(xl,y0,zh,con.r_cutoff(xl*xl+zl*zh))) return false; + if(c.plane_intersects(xl,y1,zh,con.r_cutoff(xl*xl+zl*zh))) return false; + if(c.plane_intersects(xl,y1,zl,con.r_cutoff(xl*xl+zl*zl))) return false; + if(c.plane_intersects(xl,y0,zl,con.r_cutoff(xl*xl+zl*zl))) return false; + if(c.plane_intersects(xh,y0,zl,con.r_cutoff(xl*xh+zl*zl))) return false; + if(c.plane_intersects(xh,y1,zl,con.r_cutoff(xl*xh+zl*zl))) return false; + return true; +} + +/** This function checks to see whether a particular block can possibly have + * any intersection with a Voronoi cell, for the case when the closest point + * from the cell center to the block is on an edge which points along the z + * direction. + * \param[in,out] c a reference to a Voronoi cell. + * \param[in] (z0,z1) the minimum and maximum relative z coordinates of the block. + * \param[in] (xl,yl) the relative x and y coordinates of the corner of the + * block closest to the cell center. + * \param[in] (xh,yh) the relative x and y coordinates of the corner of the + * block furthest away from the cell center. + * \return False if the block may intersect, true if does not. */ +template<class c_class> +template<class v_cell> +inline bool voro_compute<c_class>::edge_z_test(v_cell &c,double xl,double yl,double z0,double xh,double yh,double z1) { + con.r_prime(xl*xl+yl*yl); + if(c.plane_intersects_guess(xl,yh,z0,con.r_cutoff(xl*xl+yl*yh))) return false; + if(c.plane_intersects(xl,yh,z1,con.r_cutoff(xl*xl+yl*yh))) return false; + if(c.plane_intersects(xl,yl,z1,con.r_cutoff(xl*xl+yl*yl))) return false; + if(c.plane_intersects(xl,yl,z0,con.r_cutoff(xl*xl+yl*yl))) return false; + if(c.plane_intersects(xh,yl,z0,con.r_cutoff(xl*xh+yl*yl))) return false; + if(c.plane_intersects(xh,yl,z1,con.r_cutoff(xl*xh+yl*yl))) return false; + return true; +} + +/** This function checks to see whether a particular block can possibly have + * any intersection with a Voronoi cell, for the case when the closest point + * from the cell center to the block is on a face aligned with the x direction. + * \param[in,out] c a reference to a Voronoi cell. + * \param[in] xl the minimum distance from the cell center to the face. + * \param[in] (y0,y1) the minimum and maximum relative y coordinates of the + * block. + * \param[in] (z0,z1) the minimum and maximum relative z coordinates of the + * block. + * \return False if the block may intersect, true if does not. */ +template<class c_class> +template<class v_cell> +inline bool voro_compute<c_class>::face_x_test(v_cell &c,double xl,double y0,double z0,double y1,double z1) { + con.r_prime(xl*xl); + if(c.plane_intersects_guess(xl,y0,z0,con.r_cutoff(xl*xl))) return false; + if(c.plane_intersects(xl,y0,z1,con.r_cutoff(xl*xl))) return false; + if(c.plane_intersects(xl,y1,z1,con.r_cutoff(xl*xl))) return false; + if(c.plane_intersects(xl,y1,z0,con.r_cutoff(xl*xl))) return false; + return true; +} + +/** This function checks to see whether a particular block can possibly have + * any intersection with a Voronoi cell, for the case when the closest point + * from the cell center to the block is on a face aligned with the y direction. + * \param[in,out] c a reference to a Voronoi cell. + * \param[in] yl the minimum distance from the cell center to the face. + * \param[in] (x0,x1) the minimum and maximum relative x coordinates of the + * block. + * \param[in] (z0,z1) the minimum and maximum relative z coordinates of the + * block. + * \return False if the block may intersect, true if does not. */ +template<class c_class> +template<class v_cell> +inline bool voro_compute<c_class>::face_y_test(v_cell &c,double x0,double yl,double z0,double x1,double z1) { + con.r_prime(yl*yl); + if(c.plane_intersects_guess(x0,yl,z0,con.r_cutoff(yl*yl))) return false; + if(c.plane_intersects(x0,yl,z1,con.r_cutoff(yl*yl))) return false; + if(c.plane_intersects(x1,yl,z1,con.r_cutoff(yl*yl))) return false; + if(c.plane_intersects(x1,yl,z0,con.r_cutoff(yl*yl))) return false; + return true; +} + +/** This function checks to see whether a particular block can possibly have + * any intersection with a Voronoi cell, for the case when the closest point + * from the cell center to the block is on a face aligned with the z direction. + * \param[in,out] c a reference to a Voronoi cell. + * \param[in] zl the minimum distance from the cell center to the face. + * \param[in] (x0,x1) the minimum and maximum relative x coordinates of the + * block. + * \param[in] (y0,y1) the minimum and maximum relative y coordinates of the + * block. + * \return False if the block may intersect, true if does not. */ +template<class c_class> +template<class v_cell> +inline bool voro_compute<c_class>::face_z_test(v_cell &c,double x0,double y0,double zl,double x1,double y1) { + con.r_prime(zl*zl); + if(c.plane_intersects_guess(x0,y0,zl,con.r_cutoff(zl*zl))) return false; + if(c.plane_intersects(x0,y1,zl,con.r_cutoff(zl*zl))) return false; + if(c.plane_intersects(x1,y1,zl,con.r_cutoff(zl*zl))) return false; + if(c.plane_intersects(x1,y0,zl,con.r_cutoff(zl*zl))) return false; + return true; +} + + +/** This routine checks to see whether a point is within a particular distance + * of a nearby region. If the point is within the distance of the region, then + * the routine returns true, and computes the maximum distance from the point + * to the region. Otherwise, the routine returns false. + * \param[in] (di,dj,dk) the position of the nearby region to be tested, + * relative to the region that the point is in. + * \param[in] (fx,fy,fz) the displacement of the point within its region. + * \param[in] (gxs,gys,gzs) the maximum squared distances from the point to the + * sides of its region. + * \param[out] crs a reference in which to return the maximum distance to the + * region (only computed if the routine returns false). + * \param[in] mrs the distance to be tested. + * \return True if the region is further away than mrs, false if the region in + * within mrs. */ +template<class c_class> +bool voro_compute<c_class>::compute_min_max_radius(int di,int dj,int dk,double fx,double fy,double fz,double gxs,double gys,double gzs,double &crs,double mrs) { + double xlo,ylo,zlo; + if(di>0) { + xlo=di*boxx-fx; + crs=xlo*xlo; + if(dj>0) { + ylo=dj*boxy-fy; + crs+=ylo*ylo; + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(boxx*xlo+boxy*ylo+boxz*zlo); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(boxx*xlo+boxy*ylo-boxz*zlo); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=boxx*(2*xlo+boxx)+boxy*(2*ylo+boxy)+gzs; + } + } else if(dj<0) { + ylo=(dj+1)*boxy-fy; + crs+=ylo*ylo; + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(boxx*xlo-boxy*ylo+boxz*zlo); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(boxx*xlo-boxy*ylo-boxz*zlo); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=boxx*(2*xlo+boxx)+boxy*(-2*ylo+boxy)+gzs; + } + } else { + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(2*zlo+boxz); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(-2*zlo+boxz); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=gzs; + } + crs+=gys+boxx*(2*xlo+boxx); + } + } else if(di<0) { + xlo=(di+1)*boxx-fx; + crs=xlo*xlo; + if(dj>0) { + ylo=dj*boxy-fy; + crs+=ylo*ylo; + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(-boxx*xlo+boxy*ylo+boxz*zlo); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(-boxx*xlo+boxy*ylo-boxz*zlo); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=boxx*(-2*xlo+boxx)+boxy*(2*ylo+boxy)+gzs; + } + } else if(dj<0) { + ylo=(dj+1)*boxy-fy; + crs+=ylo*ylo; + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(-boxx*xlo-boxy*ylo+boxz*zlo); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=bxsq+2*(-boxx*xlo-boxy*ylo-boxz*zlo); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=boxx*(-2*xlo+boxx)+boxy*(-2*ylo+boxy)+gzs; + } + } else { + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(2*zlo+boxz); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(-2*zlo+boxz); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=gzs; + } + crs+=gys+boxx*(-2*xlo+boxx); + } + } else { + if(dj>0) { + ylo=dj*boxy-fy; + crs=ylo*ylo; + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(2*zlo+boxz); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(-2*zlo+boxz); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=gzs; + } + crs+=boxy*(2*ylo+boxy); + } else if(dj<0) { + ylo=(dj+1)*boxy-fy; + crs=ylo*ylo; + if(dk>0) { + zlo=dk*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(2*zlo+boxz); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz; + crs+=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(-2*zlo+boxz); + } else { + if(con.r_ctest(crs,mrs)) return true; + crs+=gzs; + } + crs+=boxy*(-2*ylo+boxy); + } else { + if(dk>0) { + zlo=dk*boxz-fz;crs=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(2*zlo+boxz); + } else if(dk<0) { + zlo=(dk+1)*boxz-fz;crs=zlo*zlo;if(con.r_ctest(crs,mrs)) return true; + crs+=boxz*(-2*zlo+boxz); + } else { + crs=0; + voro_fatal_error("Min/max radius function called for central block, which should never\nhappen.",VOROPP_INTERNAL_ERROR); + } + crs+=gys; + } + crs+=gxs; + } + return false; +} + +template<class c_class> +bool voro_compute<c_class>::compute_min_radius(int di,int dj,int dk,double fx,double fy,double fz,double mrs) { + double t,crs; + + if(di>0) {t=di*boxx-fx;crs=t*t;} + else if(di<0) {t=(di+1)*boxx-fx;crs=t*t;} + else crs=0; + + if(dj>0) {t=dj*boxy-fy;crs+=t*t;} + else if(dj<0) {t=(dj+1)*boxy-fy;crs+=t*t;} + + if(dk>0) {t=dk*boxz-fz;crs+=t*t;} + else if(dk<0) {t=(dk+1)*boxz-fz;crs+=t*t;} + + return crs>con.r_max_add(mrs); +} + +/** Adds memory to the queue. + * \param[in,out] qu_s a reference to the queue start pointer. + * \param[in,out] qu_e a reference to the queue end pointer. */ +template<class c_class> +inline void voro_compute<c_class>::add_list_memory(int*& qu_s,int*& qu_e) { + qu_size<<=1; + int *qu_n=new int[qu_size],*qu_c=qu_n; +#if VOROPP_VERBOSE >=2 + fprintf(stderr,"List memory scaled up to %d\n",qu_size); +#endif + if(qu_s<=qu_e) { + while(qu_s<qu_e) *(qu_c++)=*(qu_s++); + } else { + while(qu_s<qu_l) *(qu_c++)=*(qu_s++);qu_s=qu; + while(qu_s<qu_e) *(qu_c++)=*(qu_s++); + } + delete [] qu; + qu_s=qu=qu_n; + qu_l=qu+qu_size; + qu_e=qu_c; +} + +// Explicit template instantiation +template voro_compute<container>::voro_compute(container&,int,int,int); +template voro_compute<container_poly>::voro_compute(container_poly&,int,int,int); +template bool voro_compute<container>::compute_cell(voronoicell&,int,int,int,int,int); +template bool voro_compute<container>::compute_cell(voronoicell_neighbor&,int,int,int,int,int); +template void voro_compute<container>::find_voronoi_cell(double,double,double,int,int,int,int,particle_record&,double&); +template bool voro_compute<container_poly>::compute_cell(voronoicell&,int,int,int,int,int); +template bool voro_compute<container_poly>::compute_cell(voronoicell_neighbor&,int,int,int,int,int); +template void voro_compute<container_poly>::find_voronoi_cell(double,double,double,int,int,int,int,particle_record&,double&); + +// Explicit template instantiation +template voro_compute<container_periodic>::voro_compute(container_periodic&,int,int,int); +template voro_compute<container_periodic_poly>::voro_compute(container_periodic_poly&,int,int,int); +template bool voro_compute<container_periodic>::compute_cell(voronoicell&,int,int,int,int,int); +template bool voro_compute<container_periodic>::compute_cell(voronoicell_neighbor&,int,int,int,int,int); +template void voro_compute<container_periodic>::find_voronoi_cell(double,double,double,int,int,int,int,particle_record&,double&); +template bool voro_compute<container_periodic_poly>::compute_cell(voronoicell&,int,int,int,int,int); +template bool voro_compute<container_periodic_poly>::compute_cell(voronoicell_neighbor&,int,int,int,int,int); +template void voro_compute<container_periodic_poly>::find_voronoi_cell(double,double,double,int,int,int,int,particle_record&,double&); + +} diff --git a/contrib/voro++/src/voro++.cc b/contrib/voro++/src/voro++.cc new file mode 100644 index 0000000000000000000000000000000000000000..0176105e1a7096b67d6f45e95061560010e3a7af --- /dev/null +++ b/contrib/voro++/src/voro++.cc @@ -0,0 +1,19 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file voro++.cc + * \brief A file that loads all of the function implementation files. */ + +#include "cell.cc" +#include "common.cc" +#include "v_base.cc" +#include "container.cc" +#include "unitcell.cc" +#include "container_prd.cc" +#include "pre_container.cc" +#include "v_compute.cc" +#include "c_loops.cc" +#include "wall.cc" diff --git a/contrib/voro++/src/wall.cc b/contrib/voro++/src/wall.cc new file mode 100644 index 0000000000000000000000000000000000000000..1d126e1e969e62f4e1aa7aa21a85828445ef9329 --- /dev/null +++ b/contrib/voro++/src/wall.cc @@ -0,0 +1,132 @@ +// Voro++, a 3D cell-based Voronoi library +// +// Author : Chris H. Rycroft (LBL / UC Berkeley) +// Email : chr@alum.mit.edu +// Date : August 30th 2011 + +/** \file wall.cc + * \brief Function implementations for the derived wall classes. */ + +#include "wall.hh" + +namespace voro { + +/** Tests to see whether a point is inside the sphere wall object. + * \param[in,out] (x,y,z) the vector to test. + * \return True if the point is inside, false if the point is outside. */ +bool wall_sphere::point_inside(double x,double y,double z) { + return (x-xc)*(x-xc)+(y-yc)*(y-yc)+(z-zc)*(z-zc)<rc*rc; +} + +/** Cuts a cell by the sphere wall object. The spherical wall is approximated by + * a single plane applied at the point on the sphere which is closest to the center + * of the cell. This works well for particle arrangements that are packed against + * the wall, but loses accuracy for sparse particle distributions. + * \param[in,out] c the Voronoi cell to be cut. + * \param[in] (x,y,z) the location of the Voronoi cell. + * \return True if the cell still exists, false if the cell is deleted. */ +template<class v_cell> +bool wall_sphere::cut_cell_base(v_cell &c,double x,double y,double z) { + double xd=x-xc,yd=y-yc,zd=z-zc,dq=xd*xd+yd*yd+zd*zd; + if (dq>1e-5) { + dq=2*(sqrt(dq)*rc-dq); + return c.nplane(xd,yd,zd,dq,w_id); + } + return true; +} + +/** Tests to see whether a point is inside the plane wall object. + * \param[in] (x,y,z) the vector to test. + * \return True if the point is inside, false if the point is outside. */ +bool wall_plane::point_inside(double x,double y,double z) { + return x*xc+y*yc+z*zc<ac; +} + +/** Cuts a cell by the plane wall object. + * \param[in,out] c the Voronoi cell to be cut. + * \param[in] (x,y,z) the location of the Voronoi cell. + * \return True if the cell still exists, false if the cell is deleted. */ +template<class v_cell> +bool wall_plane::cut_cell_base(v_cell &c,double x,double y,double z) { + double dq=2*(ac-x*xc-y*yc-z*zc); + return c.nplane(xc,yc,zc,dq,w_id); +} + +/** Tests to see whether a point is inside the cylindrical wall object. + * \param[in] (x,y,z) the vector to test. + * \return True if the point is inside, false if the point is outside. */ +bool wall_cylinder::point_inside(double x,double y,double z) { + double xd=x-xc,yd=y-yc,zd=z-zc; + double pa=(xd*xa+yd*ya+zd*za)*asi; + xd-=xa*pa;yd-=ya*pa;zd-=za*pa; + return xd*xd+yd*yd+zd*zd<rc*rc; +} + +/** Cuts a cell by the cylindrical wall object. The cylindrical wall is + * approximated by a single plane applied at the point on the cylinder which is + * closest to the center of the cell. This works well for particle arrangements + * that are packed against the wall, but loses accuracy for sparse particle + * distributions. + * \param[in,out] c the Voronoi cell to be cut. + * \param[in] (x,y,z) the location of the Voronoi cell. + * \return True if the cell still exists, false if the cell is deleted. */ +template<class v_cell> +bool wall_cylinder::cut_cell_base(v_cell &c,double x,double y,double z) { + double xd=x-xc,yd=y-yc,zd=z-zc,pa=(xd*xa+yd*ya+zd*za)*asi; + xd-=xa*pa;yd-=ya*pa;zd-=za*pa; + pa=xd*xd+yd*yd+zd*zd; + if(pa>1e-5) { + pa=2*(sqrt(pa)*rc-pa); + return c.nplane(xd,yd,zd,pa,w_id); + } + return true; +} + +/** Tests to see whether a point is inside the cone wall object. + * \param[in] (x,y,z) the vector to test. + * \return True if the point is inside, false if the point is outside. */ +bool wall_cone::point_inside(double x,double y,double z) { + double xd=x-xc,yd=y-yc,zd=z-zc,pa=(xd*xa+yd*ya+zd*za)*asi; + xd-=xa*pa;yd-=ya*pa;zd-=za*pa; + pa*=gra; + if (pa<0) return false; + pa*=pa; + return xd*xd+yd*yd+zd*zd<pa; +} + +/** Cuts a cell by the cone wall object. The conical wall is + * approximated by a single plane applied at the point on the cone which is + * closest to the center of the cell. This works well for particle arrangements + * that are packed against the wall, but loses accuracy for sparse particle + * distributions. + * \param[in,out] c the Voronoi cell to be cut. + * \param[in] (x,y,z) the location of the Voronoi cell. + * \return True if the cell still exists, false if the cell is deleted. */ +template<class v_cell> +bool wall_cone::cut_cell_base(v_cell &c,double x,double y,double z) { + double xd=x-xc,yd=y-yc,zd=z-zc,xf,yf,zf,q,pa=(xd*xa+yd*ya+zd*za)*asi; + xd-=xa*pa;yd-=ya*pa;zd-=za*pa; + pa=xd*xd+yd*yd+zd*zd; + if(pa>1e-5) { + pa=1/sqrt(pa); + q=sqrt(asi); + xf=-sang*q*xa+cang*pa*xd; + yf=-sang*q*ya+cang*pa*yd; + zf=-sang*q*za+cang*pa*zd; + pa=2*(xf*(xc-x)+yf*(yc-y)+zf*(zc-z)); + return c.nplane(xf,yf,zf,pa,w_id); + } + return true; +} + +// Explicit instantiation +template bool wall_sphere::cut_cell_base(voronoicell&,double,double,double); +template bool wall_sphere::cut_cell_base(voronoicell_neighbor&,double,double,double); +template bool wall_plane::cut_cell_base(voronoicell&,double,double,double); +template bool wall_plane::cut_cell_base(voronoicell_neighbor&,double,double,double); +template bool wall_cylinder::cut_cell_base(voronoicell&,double,double,double); +template bool wall_cylinder::cut_cell_base(voronoicell_neighbor&,double,double,double); +template bool wall_cone::cut_cell_base(voronoicell&,double,double,double); +template bool wall_cone::cut_cell_base(voronoicell_neighbor&,double,double,double); + +} diff --git a/example/ALL_test.cpp b/example/ALL_test.cpp index dc4bf6276cee0796f3513f426aaa2f24141b3b16..517c6ef0c014c6dd30202a2e4aeab32816c1358c 100644 --- a/example/ALL_test.cpp +++ b/example/ALL_test.cpp @@ -35,6 +35,7 @@ POSSIBILITY OF SUCH DAMAGE. #include <random> #include <stdlib.h> #include <iostream> +#include <iomanip> #include <exception> #include <fstream> #include <sstream> @@ -56,10 +57,14 @@ POSSIBILITY OF SUCH DAMAGE. #define N_PARTICLES 2080 #define N_GENERATE 1000 #define SEED 123789456u -#define N_LOOP 200 -#define OUTPUT_INTV 1 +#define N_LOOP 500 +#define OUTPUT_INTV 100 #define MAX_NEIG 1024 +#ifdef ALL_VORONOI +#define ALL_VORONOI_PREP_STEPS 50 +#endif + void generate_points(std::vector<ALL_Point<double>>& points, std::vector<double> l, std::vector<double> u, @@ -79,15 +84,14 @@ void generate_points(std::vector<ALL_Point<double>>& points, n = dist2(generator); n = dist2(generator); int offset = 1; - for (int i = 0; i < dimension; ++i) - offset *= lcoords[i]; double x = (lcoords[0] < gcoords[0]/2)?(double)lcoords[0]:(double)((gcoords[0]-1)-lcoords[0]); double y = (lcoords[1] < gcoords[1]/2)?(double)lcoords[1]:(double)((gcoords[1]-1)-lcoords[1]); double z = (lcoords[2] < gcoords[2]/2)?(double)lcoords[2]:(double)((gcoords[2]-1)-lcoords[2]); //offset = (int) ( 15.0 - 0.5 * x * y - (5.0 - x) * (5.0 - y) / 2.0 - 2.0 * std::abs(2.5 - z) ); //offset = std::max(offset,0); //offset = dist2(generator); - offset = (int)x * (int)y * (int)z; + //offset = 1 + (int)x * (int)y * (int)z; + offset = 1 + (int)x + (int)y + (int)z; n = offset * 64; double weight = weight_dist(generator); @@ -108,14 +112,63 @@ void generate_points(std::vector<ALL_Point<double>>& points, } } +/**************************************************************** + * + * input routine for example files + * + * format of MPI I/O files: + * + * n_proc int : offset in point data + * n_proc int : number of points on domain + * 5*n_point double : point data +****************************************************************/ + void read_points(std::vector<ALL_Point<double>>& points, std::vector<double> l, std::vector<double> u, int& n_points, char* filename, int dimension, - int rank) + int rank, + MPI_Comm comm) { + MPI_File file; + int err = MPI_File_open(comm, filename, MPI_MODE_RDONLY, MPI_INFO_NULL, &file); + + n_points = 0; + + int n_procs; + int offset; + MPI_Comm_size(comm,&n_procs); + + if (err) + { + if (rank == 0) std::cout << "File could not be opened: " << filename << std::endl; + MPI_Abort(MPI_COMM_WORLD,-1); + } + + // read offset from file + MPI_File_read_at(file,(MPI_Offset)(rank*sizeof(int)),&offset,1,MPI_INT,MPI_STATUS_IGNORE); + // read number of points from file + MPI_File_read_at(file,(MPI_Offset)((n_procs + rank)*sizeof(int)),&n_points,1,MPI_INT,MPI_STATUS_IGNORE); + + double values[5]; + for (int i = 0; i < n_points; ++i) + { + MPI_File_read_at(file, + (MPI_Offset)(5*(offset + i)*sizeof(double) + 2 * n_procs * sizeof(int)), + values, + 5, + MPI_DOUBLE, + MPI_STATUS_IGNORE); + ALL_Point<double> p(dimension,&values[1],values[4]); + points.push_back(p); + } + + MPI_File_close(&file); + + /* + std::ifstream ifile; ifile.open(filename); @@ -147,15 +200,35 @@ void read_points(std::vector<ALL_Point<double>>& points, } ifile.close(); + */ } #ifdef ALL_VTK_OUTPUT // function to create a VTK output of the points in the system -void print_points(std::vector<ALL_Point<double>> plist, int step, MPI_Comm comm) +void print_points( + std::vector<ALL_Point<double>> plist, + int step, + ALL_LB_t method, + MPI_Comm comm) { int rank, n_ranks; + static bool vtk_init = false; MPI_Comm_rank(comm,&rank); MPI_Comm_size(comm,&n_ranks); + vtkMPIController* controller; + + // seperate init step required, since VORONOI does not + // use the MPI initialization of VTK within the library + if (method == ALL_LB_t::VORONOI) + { + if (!vtk_init) + { + controller = vtkMPIController::New(); + controller->Initialize(); + controller->SetGlobalController(controller); + vtk_init = true; + } + } auto points = vtkSmartPointer<vtkPoints>::New(); @@ -172,7 +245,15 @@ void print_points(std::vector<ALL_Point<double>> plist, int step, MPI_Comm comm) for (auto i = 0; i < plist.size(); ++i) weight->SetValue(i, plist.at(i).get_weight()); + auto domain = vtkSmartPointer<vtkIntArray>::New(); + domain->SetNumberOfComponents(1); + domain->SetNumberOfTuples(plist.size()); + domain->SetName("domain"); + for (auto i = 0; i < plist.size(); ++i) + domain->SetValue(i, rank); + polydata->GetPointData()->AddArray(weight); + polydata->GetPointData()->AddArray(domain); std::ostringstream ss_local; ss_local << "vtk_points/ALL_vtk_points_" << std::setw(7) << std::setfill('0') << step @@ -204,13 +285,21 @@ int main(int argc, char** argv) MPI_Init(&argc,&argv); const int sys_dim = 3; + int max_loop = N_LOOP; double box_size[sys_dim] = { BOX_SIZE, BOX_SIZE, BOX_SIZE }; + std::vector<double> sys_size(6); + sys_size.at(0) = 0; + sys_size.at(1) = BOX_SIZE; + sys_size.at(2) = 0; + sys_size.at(3) = BOX_SIZE; + sys_size.at(4) = 0; + sys_size.at(5) = BOX_SIZE; ALL_LB_t chosen_method = ALL_LB_t::STAGGERED; bool weighted_points = false; char* filename = NULL; double gamma = 16.0; - + int output_step = 0; int global_dim[sys_dim]; for (int d = 0; d < sys_dim; ++d) global_dim[d] = 0; @@ -226,51 +315,66 @@ int main(int argc, char** argv) } else if (argc < 4) { - chosen_method = (ALL_LB_t)atoi(argv[1]); - gamma = atof(argv[2]); + max_loop = atoi(argv[2]); } else if (argc < 5) { chosen_method = (ALL_LB_t)atoi(argv[1]); - gamma = atof(argv[2]); - weighted_points = atoi(argv[3])==1; + max_loop = atoi(argv[2]); + gamma = atof(argv[3]); } else if (argc < 6) { chosen_method = (ALL_LB_t)atoi(argv[1]); - gamma = atof(argv[2]); - weighted_points = atoi(argv[3])==1; - filename = argv[4]; + max_loop = atoi(argv[2]); + gamma = atof(argv[3]); + weighted_points = atoi(argv[4])==1; } - else if (argc == 8) + else if (argc < 7) { chosen_method = (ALL_LB_t)atoi(argv[1]); - gamma = atof(argv[2]); - weighted_points = atoi(argv[3])==1; - filename = argv[4]; - box_size[0] = atof(argv[5]); - box_size[1] = atof(argv[6]); - box_size[2] = atof(argv[7]); + max_loop = atoi(argv[2]); + gamma = atof(argv[3]); + weighted_points = atoi(argv[4])==1; + filename = argv[5]; } - else if (argc == 11) + else if (argc == 9) { chosen_method = (ALL_LB_t)atoi(argv[1]); - gamma = atof(argv[2]); - weighted_points = atoi(argv[3])==1; - filename = argv[4]; - box_size[0] = atof(argv[5]); - box_size[1] = atof(argv[6]); - box_size[2] = atof(argv[7]); - global_dim[0] = atoi(argv[8]); - global_dim[1] = atoi(argv[9]); - global_dim[2] = atoi(argv[10]); + max_loop = atoi(argv[2]); + gamma = atof(argv[3]); + weighted_points = atoi(argv[4])==1; + filename = argv[5]; + box_size[0] = atof(argv[6]); + box_size[1] = atof(argv[7]); + box_size[2] = atof(argv[8]); + sys_size.at(1) = atof(argv[6]); + sys_size.at(3) = atof(argv[7]); + sys_size.at(5) = atof(argv[8]); + } + else if (argc == 12) + { + chosen_method = (ALL_LB_t)atoi(argv[1]); + max_loop = atoi(argv[2]); + gamma = atof(argv[3]); + weighted_points = atoi(argv[4])==1; + filename = argv[5]; + box_size[0] = atof(argv[6]); + box_size[1] = atof(argv[7]); + box_size[2] = atof(argv[8]); + global_dim[0] = atoi(argv[9]); + global_dim[1] = atoi(argv[10]); + global_dim[2] = atoi(argv[11]); + sys_size.at(1) = atof(argv[6]); + sys_size.at(3) = atof(argv[7]); + sys_size.at(5) = atof(argv[8]); } else { throw ALL_Invalid_Argument_Exception( - "ALL_test.cpp", - "main()", - 244, + __FILE__, + __func__, + __LINE__, "Wrong number of arguments: ALL_test [ <int:method> [ <double:gamma> [ <int:weighted> [ <char*:input_file> [ <double:lx> <double:ly> <double:lz>]]]]]" ); } @@ -291,6 +395,9 @@ int main(int argc, char** argv) std::vector<double> l(sys_dim); std::vector<double> u(sys_dim); + double min_ratio = 1.01; + int min_step = -1; + for (int i = 0; i < sys_dim; ++i) { periodicity[i] = 1; @@ -332,17 +439,16 @@ int main(int argc, char** argv) case ALL_LB_t::UNSTRUCTURED: std::cout << "chosen method: UNSTRUCTURED" << std::endl; break; - case ALL_LB_t::CELL: - std::cout << "chosen method: CELL" << std::endl; - break; +#ifdef ALL_VORONOI case ALL_LB_t::VORONOI: std::cout << "chosen method: VORONOI" << std::endl; break; +#endif default: throw ALL_Invalid_Argument_Exception( - "ALL_test.cpp", - "main()", - 417, + __FILE__, + __func__, + __LINE__, "Invalid method chosen." ); } @@ -375,9 +481,13 @@ int main(int argc, char** argv) case ALL_LB_t::UNSTRUCTURED: nvertices = 8; break; - case ALL_LB_t::CELL: - nvertices = 8; - break; + case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + // the generator point is stored as 'vertex(0)' + // the center of work is stored as 'vertex(1)' + nvertices = 2; +#endif + break; default: nvertices = 2; break; @@ -411,29 +521,42 @@ int main(int argc, char** argv) vertices.at(vertex).set_coordinate(2, vertices.at(vertex).x(2) + (double)z * ds.at(2)); } break; - case ALL_LB_t::CELL: - break; +#ifdef ALL_VORONOI + case ALL_LB_t::VORONOI: + // first generator point is in the center of the orthogonal, equidistant decompositon + for (int d = 0; d < sys_dim; ++d) + vertices.at(0).set_coordinate(d, 0.5 * (lp.x(d) + up.x(d))); + vertices.at(1) = vertices.at(0); + break; +#endif default: - vertices.at(0) = lp; - vertices.at(1) = up; + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Invalid method chosen." + ); break; } // generate points on domains int n_points = N_GENERATE; int max_particles = 1; + if (local_rank == 0) std::cout << "creating / reading point data" << std::endl; if (argc <= 4) { generate_points(points,l,u,coords,global_dim,sys_dim,n_points,local_rank); } else { - read_points(points,l,u,n_points,filename,sys_dim,local_rank); + read_points(points,l,u,n_points,filename,sys_dim,local_rank, cart_comm); } - MPI_Allreduce(&n_points,&max_particles,1,MPI_INT,MPI_SUM,cart_comm); double* transfer; double* recv; + MPI_Allreduce(&n_points,&max_particles,1,MPI_INT,MPI_MAX,cart_comm); + + //if (local_rank == 0) std::cout << "maximum number of points on any process: " << max_particles << std::endl; recv = new double[27 * (sys_dim+1) * max_particles]; transfer = new double[27 * (sys_dim+1) * max_particles]; @@ -472,68 +595,431 @@ int main(int argc, char** argv) d_min = n_min/avg_work; d_max = n_max/avg_work; d_ratio = ( d_max - d_min ) / ( d_max + d_min ); + min_ratio = d_ratio; + min_step = 0; double total_points; // get starting number of particles MPI_Allreduce(&n_local,&total_points,1,MPI_DOUBLE,MPI_SUM,cart_comm); // output of borders / contents - for (int i = 0; i < n_ranks; ++i) + if (n_ranks < 216) { - if (local_rank == i) + for (int i = 0; i < n_ranks; ++i) { - std::ofstream of; - of.open("domain_data.dat", std::ios::out | std::ios::app); - of << 0 << " " << local_rank << " "; - - for (int j = 0; j < sys_dim; ++j) + if (local_rank == i) { - of << " " << local_coords[j] << " " << lp.x(j) << " " << up.x(j) << " "; + std::ofstream of; + of.open("domain_data.dat", std::ios::out | std::ios::app); + of << 0 << " " << local_rank << " "; + + for (int j = 0; j < sys_dim; ++j) + { + of << " " << local_coords[j] << " " << lp.x(j) << " " << up.x(j) << " "; + } + + of << " " << n_local << " "; + + of << std::endl; + if (i == n_ranks - 1) of << std::endl; + of.close(); + MPI_Barrier(cart_comm); } + else + MPI_Barrier(cart_comm); + } + } - of << " " << n_local << " "; - - of << std::endl; - if (i == n_ranks - 1) of << std::endl; - of.close(); +#ifdef ALL_VORONOI + if (chosen_method == ALL_LB_t::VORONOI) + { + // one-time particle output to voronoi/particles.pov + + for (int i = 0; i < n_ranks; ++i) + { + if (local_rank == i) + { + std::ofstream of; + if (i != 0) + of.open("voronoi/particles.pov", std::ios::out | std::ios::app); + else + of.open("voronoi/particles.pov", std::ios::out); + int j = 0; + for (auto it = points.begin(); it != points.end(); ++it) + { + of << "// rank " << local_rank << " particle " << j << std::endl; + of << "sphere{<" << it->x(0) << "," + << it->x(1) << "," + << it->x(2) << ">, p}" << std::endl; + ++j; + } + + } MPI_Barrier(cart_comm); } - else - MPI_Barrier(cart_comm); - } + int minpoints = 0; + double cow_sys[sys_dim+1]; + double target_point[sys_dim+1]; + + cow_sys[0] = cow_sys[1] = cow_sys[2] = cow_sys[3] = 0.0; + + for (int i = 0; i < n_points; ++i) + { + for (int d = 0; d < sys_dim; ++d) + cow_sys[d] += points.at(i).x(d) * points.at(i).get_weight(); + cow_sys[sys_dim] += points.at(i).get_weight(); + } + + MPI_Allreduce(cow_sys,target_point,sys_dim+1,MPI_DOUBLE,MPI_SUM,cart_comm); + + for (int d = 0; d < sys_dim; ++d) + target_point[d] /= target_point[sys_dim]; + + std::default_random_engine generator(SEED+local_rank-42*23); + std::uniform_real_distribution<double> dist(-0.25,0.25); + + // experimental: as a first step try to find more optimal start points + for (int i_preloop = 0; i_preloop < ALL_VORONOI_PREP_STEPS; ++i_preloop) + { + // get neighbor information + int n_neighbors = n_ranks; + std::vector<double> neighbor_vertices(sys_dim * n_ranks); + std::vector<int> neighbors(n_ranks); + + for (int n = 0; n < n_ranks; ++n) + neighbors.at(n) = n; + + double local_vertex[sys_dim]; + if (n_points > 0) + { + for (auto v : local_vertex) + v = 0.0; + double local_work = 0.0; + + for (int p = 0; p < n_points; ++p) + { + local_work += points.at(p).get_weight(); + for (int d = 0; d < sys_dim; ++d) + local_vertex[d] += points.at(p).x(d) * points.at(p).get_weight(); + } + + for (int d = 0; d < sys_dim; ++d) + { + if (local_work < 1e-6) local_work = 1.0; + local_vertex[d] /= local_work; + vertices.at(0).set_coordinate(d,local_vertex[d]); + } + } + else + { + double diff[3]; + + for (int d = 0; d < sys_dim; ++d) + { + //diff[d] = dist(generator); + diff[d] = target_point[d] - local_vertex[d] + dist(generator); + } + + double dd = diff[0] * diff[0] + + diff[1] * diff[1] + + diff[2] * diff[2]; + + dd = sqrt(dd); + if (std::fabs(dd) < 1e-6) dd = 1.0; + + for (int d = 0; d < sys_dim; ++d) + { + local_vertex[d] = vertices.at(0).x(d) + diff[d]/dd; + local_vertex[d] = (local_vertex[d] < 0.0)?local_vertex[d]+1.0:((local_vertex[d] > box_size[d])?local_vertex[d] - box_size[d]:local_vertex[d]); + vertices.at(0).set_coordinate(d,local_vertex[d]); + } + } + MPI_Allgather(local_vertex, sys_dim, MPI_DOUBLE, + neighbor_vertices.data(), sys_dim, MPI_DOUBLE, + cart_comm); + + // compute voronoi cells + + voro::container con_prep( + 0.0, + box_size[0], + 0.0, + box_size[1], + 0.0, + box_size[2], + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + false, + false, + false, + 10 + ); + // add neighbor points first to maintain + // mapping to neighbors array + for (auto i = 0; i < n_neighbors; ++i) + { + con_prep.put( + i, + neighbor_vertices.at(3*i), + neighbor_vertices.at(3*i+1), + neighbor_vertices.at(3*i+2) + ); + } + + /* OUTPUT: Preparation steps */ + +/* + std::ostringstream ss_local_gp_pov2; + ss_local_gp_pov2 << "voronoi/prep_points_" << std::setw(7) << std::setfill('0') + << i_preloop << ".pov"; + std::ostringstream ss_local_vc_pov2; + ss_local_vc_pov2 << "voronoi/prep_cells_" << std::setw(7) << std::setfill('0') + << i_preloop << ".pov"; + + if (local_rank == 0) + { + con_prep.draw_particles_pov(ss_local_gp_pov2.str().c_str()); + con_prep.draw_cells_pov(ss_local_vc_pov2.str().c_str()); + } +*/ + + // collect particles that left the domain + // and determine to which domain they will be transfered + + std::vector<std::vector<double>> remote_particles(n_neighbors); + + for (auto it = points.begin(); it != points.end(); ++it) + { + double x,y,z; + int pos; + + con_prep.find_voronoi_cell( + it->x(0), + it->x(1), + it->x(2), + x, + y, + z, + pos); + remote_particles.at(pos).push_back(it->x(0)); + remote_particles.at(pos).push_back(it->x(1)); + remote_particles.at(pos).push_back(it->x(2)); + remote_particles.at(pos).push_back(it->get_weight()); + } + + points.clear(); + n_points = 0; + // exchange number of particles to be exchanged + + int remote_s[n_neighbors]; + int remote_r[n_neighbors]; + MPI_Request request_s[n_neighbors]; + MPI_Request request_r[n_neighbors]; + MPI_Status status_s[n_neighbors]; + MPI_Status status_r[n_neighbors]; + + for (auto i = 0; i < n_neighbors; ++i) + { + // send number of values to be send + remote_s[i] = remote_particles.at(i).size(); + MPI_Isend(&remote_s[i],1,MPI_INT,neighbors.at(i),3000,cart_comm,&request_s[i]); + MPI_Irecv(&remote_r[i],1,MPI_INT,neighbors.at(i),3000,cart_comm,&request_r[i]); + } + + MPI_Waitall(n_neighbors,request_s,status_s); + MPI_Waitall(n_neighbors,request_r,status_r); + + /* + for (int i = 0; i < 25; ++i) + { + if (local_rank == i) + { + std::cout << local_rank << ": "; + for (int j = 0; j < n_neighbors; ++j) + std::cout << " " << neighbors.at(j) << " "; + std::cout << "| " << n_neighbors << std::endl; + } + MPI_Barrier(cart_comm); + } + + for (int i = 0; i < 25; ++i) + { + if (local_rank == i) + { + std::cout << local_rank << ": "; + for (int j = 0; j < n_neighbors; ++j) + std::cout << " " << remote_s[j] << " / " << remote_r[j] << " "; + std::cout << n_points << std::endl; + } + MPI_Barrier(cart_comm); + } + */ + + std::vector<std::vector<double>> received_particles(n_neighbors); + for (auto i = 0; i < n_neighbors; ++i) + { + if (remote_r[i] > 0) + { + received_particles.at(i).resize(remote_r[i]); + MPI_Irecv(received_particles.at(i).data(), + remote_r[i], + MPI_DOUBLE, + neighbors.at(i), + 4000, + cart_comm, + &request_r[i]); + } + else + request_r[i] = MPI_REQUEST_NULL; + if (remote_s[i] > 0) + MPI_Isend(remote_particles.at(i).data(), + remote_s[i], + MPI_DOUBLE, + neighbors.at(i), + 4000, + cart_comm, + &request_s[i]); + else + request_s[i] = MPI_REQUEST_NULL; + } + + MPI_Waitall(n_neighbors,request_s,status_s); + MPI_Waitall(n_neighbors,request_r,status_r); + + for (auto i = 0; i < n_neighbors; ++i) + { + for (auto j = 0; j < remote_r[i]; j+=4) + { + ALL_Point<double> tmp_point(3, + received_particles.at(i).data()+j, + received_particles.at(i).at(j+3)); + points.push_back(tmp_point); + n_points++; + } + } + + /* + int check; + MPI_Reduce(&n_points,&check,1,MPI_INT,MPI_SUM,0,cart_comm); + MPI_Allreduce(&n_points,&minpoints,1,MPI_INT,MPI_MIN,cart_comm); + if (local_rank == 0) std::cout << "minpoints: " << minpoints << std::endl; + */ + + // output of borders / contents + for (int i = 0; i < n_ranks; ++i) + { + if (local_rank == i) + { + std::ofstream of; + if (!weighted_points) + of.open("prep_data.dat", std::ios::out | std::ios::app); + else + of.open("prep_data_w.dat", std::ios::out | std::ios::app); + of << (i_preloop+1) << " " << local_rank << " "; + + of << " " + << vertices.at(0).x(0) << " " + << vertices.at(0).x(1) << " " + << vertices.at(0).x(2) << " " + << n_points << std::endl; + + if (i == n_ranks - 1) of << std::endl; + of.close(); + MPI_Barrier(cart_comm); + } + else + MPI_Barrier(cart_comm); + } + } + } +#endif + double limit_efficiency = 0.5; // create ALL object ALL<double,double> lb_obj(sys_dim,vertices,gamma); - for (int i_loop = 0; i_loop < N_LOOP; ++i_loop) + for (int i_loop = 0; i_loop < max_loop; ++i_loop) { MPI_Barrier(cart_comm); + if (d_ratio < limit_efficiency) + { + gamma /= 2.0; + limit_efficiency /= 2.0; + } if (local_rank == 0) std::cout << "loop " << i_loop << ": " << std::endl; double work = 0.0; + if (!weighted_points) { // work -> number of points on domain work = (double)n_points; +#ifdef ALL_VORONOI + + if (chosen_method == ALL_LB_t::VORONOI) + { + ALL_Point<double> cow(3); + for (int i = 0; i < 3; ++i) + cow.set_coordinate(i,0.0); + for (auto p : points) + { + for (int i = 0; i < 3; ++i) + cow.set_coordinate(i,cow.x(i)+p.x(i)/(double)n_points); + } + if (points.size() != 0) + vertices.at(1) = cow; + else + vertices.at(1) = vertices.at(0); + } + +#endif } else { // work -> weighted number of points on domain for (auto p = points.begin(); p != points.end(); ++p) work += p->get_weight(); +#ifdef ALL_VORONOI + if (chosen_method == ALL_LB_t::VORONOI) + { + if (points.size() > 0) + { + ALL_Point<double> cow(3); + for (int i = 0; i < 3; ++i) + cow.set_coordinate(i,0.0); + for (auto p : points) + { + for (int i = 0; i < 3; ++i) + cow.set_coordinate(i,cow.x(i)+p.x(i)/work*p.get_weight()); + } + vertices.at(1) = cow; + } + else + vertices.at(1) = vertices.at(0); + } +#endif } //lb_obj.set_work((double)n_points); + lb_obj.set_work(work); + lb_obj.set_communicator(cart_comm); + lb_obj.setup(chosen_method); + + + lb_obj.set_sys_size(chosen_method, sys_size); lb_obj.set_vertices(vertices); // print out number of particles to check communication! int n_points_global = 0; MPI_Reduce(&n_points,&n_points_global,1,MPI_INT,MPI_SUM,0,MPI_COMM_WORLD); if (local_rank == 0) std::cout << "number of particles in step " << i_loop << ": " << n_points_global << std::endl; - lb_obj.set_communicator(cart_comm); - lb_obj.setup(chosen_method); - lb_obj.balance(chosen_method); new_vertices = lb_obj.get_result_vertices(); vertices = new_vertices; + if (chosen_method == ALL_LB_t::VORONOI) + { + vertices.resize(2); + vertices.at(1) = vertices.at(0); + } lp = vertices.at(0); up = vertices.at(vertices.size()-1); @@ -640,10 +1126,15 @@ int main(int argc, char** argv) lb_obj.get_neighbors(chosen_method,neighbors); lb_obj.get_neighbors(chosen_method,&n_neighbors); + offset_neig[0] = 0; offset_neig[1] = n_neighbors[0]; for (int i = 0; i < sys_dim; ++i) { + + //MPI_Barrier(cart_comm); + //if (local_rank == 0) std::cout << "filling buffers with remote points, dim " << i << std::endl; + for (int j = 0; j < 2; ++j) { n_transfer[j] = 0; @@ -662,9 +1153,9 @@ int main(int argc, char** argv) if (n_transfer[0] > max_particles) { throw ALL_Invalid_Argument_Exception( - "ALL_test.cpp", - "main()", - 531, + __FILE__, + __func__, + __LINE__, "Trying to send more particles than buffer size allows!" ); } @@ -683,24 +1174,55 @@ int main(int argc, char** argv) if (n_transfer[1] > max_particles) { throw ALL_Invalid_Argument_Exception( - "ALL_test.cpp", - "main()", - 551, + __FILE__, + __func__, + __LINE__, "Trying to send more particles than buffer size allows!" ); } } } - for (auto p = points.begin(); p != points.end(); ++p) + + //MPI_Barrier(cart_comm); + //if (local_rank == 0) std::cout << "cleaning point vector, dim " << i << std::endl; + + auto rem_it = std::remove_if( + points.begin(), + points.end(), + [vertices,i](ALL_Point<double> p) + { + return + p.x(i) < vertices.at(0).x(i) || + p.x(i) >= vertices.at(1).x(i); + }); + points.erase(rem_it,points.end()); + n_points = points.size(); + + /* + for (int j = n_points-1; j >= 0; --j) { - if (p->x(i) < vertices.at(0).x(i) || p->x(i) >= vertices.at(1).x(i)) + if + ( + points.at(j).x(i) < vertices.at(0).x(i) || + points.at(j).x(i) >= vertices.at(1).x(i) + ) { - points.erase(p); - n_points--; - p--; + if (j == n_points - 1) + { + n_points--; + } + else + { + std::swap(points.at(j),points.at(n_points-1)); + n_points--; + } } } - MPI_Status status; + points.resize(n_points); + */ + + //MPI_Barrier(cart_comm); + //if (local_rank == 0) std::cout << "exchanging number of sent points, dim " << i << std::endl; // TODO -> better estimation than max 1024 neighbors ... MPI_Request sreq_r[MAX_NEIG], rreq_r[MAX_NEIG]; @@ -722,9 +1244,9 @@ int main(int argc, char** argv) if (n_neighbors[2*i] > MAX_NEIG) { throw ALL_Invalid_Argument_Exception( - "ALL_test.cpp", - "main()", - 590, + __FILE__, + __func__, + __LINE__, "Number of neighbors higher than expected maximum number of neighbors." ); } @@ -732,9 +1254,9 @@ int main(int argc, char** argv) if (n_neighbors[2*i+1] > MAX_NEIG) { throw ALL_Invalid_Argument_Exception( - "ALL_test.cpp", - "main()", - 600, + __FILE__, + __func__, + __LINE__, "Number of neighbors higher than expected maximum number of neighbors." ); } @@ -745,6 +1267,9 @@ int main(int argc, char** argv) MPI_Waitall(n_neighbors[2*i],rreq_l,rsstatus); MPI_Waitall(n_neighbors[2*i+1],rreq_r,rrstatus); + //MPI_Barrier(cart_comm); + //if (local_rank == 0) std::cout << "exchanging point data, dim " << i << std::endl; + int offset_l = 0; // send particles to corresponding neighbor for (int d = 0; d < n_neighbors[2*i]; ++d) @@ -768,6 +1293,7 @@ int main(int argc, char** argv) MPI_Waitall(n_neighbors[2*i],rreq_l,rsstatus); MPI_Waitall(n_neighbors[2*i+1],rreq_r,rrstatus); + //if (local_rank == 0) std::cout << "adding received point data, dim " << i << std::endl; for (int j = 0; j < offset_l; ++j) { ALL_Point<double> p(sys_dim,&recv[j * (sys_dim+1)],recv[j * (sys_dim+1) + sys_dim]); @@ -1015,15 +1541,16 @@ int main(int argc, char** argv) if (n_send[cellId] == max_particles) { throw ALL_Invalid_Argument_Exception( - "ALL_test.cpp", - "main()", - 979, + __FILE__, + __func__, + __LINE__, "Trying to send more particles than buffer size allows!" ); } for (int d = 0; d < 3; ++d) { - transfer[ cellId * (sys_dim+1) * max_particles + n_send[cellId] * (sys_dim+1) + d ] = p->x(d); + transfer[ cellId * (sys_dim+1) * max_particles + + n_send[cellId] * (sys_dim+1) + d ] = p->x(d); } transfer[ cellId * (sys_dim+1) * max_particles + n_send[cellId] * (sys_dim+1) + sys_dim] = p->get_weight(); @@ -1033,56 +1560,13 @@ int main(int argc, char** argv) --n_points; } } -/* - if (local_rank == 13) - { - std::cout << "n_points: " << n_points << std::endl; - for (int n = 0; n < 27; ++n) - { - std::cout << "n_send[" << n << "]: " << n_send[n] << std::endl; - } - } -*/ + for (int n = 0; n < 27; ++n) { MPI_Isend(&n_send[n],1,MPI_INT,neighbors.at(n),1020,cart_comm,&request[n]); MPI_Irecv(&n_recv[n],1,MPI_INT,neighbors.at(n),1020,cart_comm,&request[27+n]); } MPI_Waitall(54,request,status); -/* - - int check_send = 0; - int check_recv = 0; - - for (int n = 0; n < 27; ++n) - { - check_send += n_send[n]; - check_recv += n_recv[n]; - } - - int gcheck_send = 0; - int gcheck_recv = 0; - - MPI_Allreduce(&check_send,&gcheck_send,1,MPI_INT,MPI_SUM,cart_comm); - MPI_Allreduce(&check_recv,&gcheck_recv,1,MPI_INT,MPI_SUM,cart_comm); - - for (int n = 0; n < 27; ++n) - { - if (n == local_rank) - std::cout << n << " " << check_recv << std::endl; - MPI_Barrier(cart_comm); - } - - if (local_rank == 1) - { - for (int n = 0; n < 27; ++n) - { - std::cout << "n_recv[" << n << "]: " << n_recv[n] - << " from " << neighbors.at(n) - << " " << exists[n] << std::endl; - } - } -*/ for (int n = 0; n < 27; ++n) { @@ -1111,161 +1595,311 @@ int main(int argc, char** argv) { ALL_Point<double> p(sys_dim,&recv[n * (sys_dim+1) * max_particles + i * (sys_dim+1)], recv[n * (sys_dim+1) * max_particles + i * (sys_dim+1) + sys_dim]); -// if (local_rank == 1) -// { -// std::cout << n << " " << i << " " << p << " " << n * (sys_dim+1) * max_particles + i * (sys_dim+1) << std::endl; -// } points.push_back(p); ++n_points; } } } - /* - for (int n = 0; n < 27; ++n) - { - if (n == local_rank) - std::cout << n << " " << n_points << std::endl; - MPI_Barrier(cart_comm); - } - */ - -// MPI_Allreduce(&n_points,&check_np_new,1,MPI_INT,MPI_SUM,cart_comm); -// if (local_rank == 0) -// std::cout << " <<<<<<<<<< " << check_np << " <<<<<<>>>>>>>>> " << check_np_new << " >>>>>>>>>>>>>>>>>" << std::endl; - #else - std::cout << "Currently no UNSTRUCTURED test without VTK!" << std::endl; + if (local_rank == 0) std::cout << "Currently no UNSTRUCTURED test without VTK!" << std::endl; MPI_Abort(MPI_COMM_WORLD,-1); #endif -/* - if (local_rank == 13) - { - for (int i = 0; i < 27; ++i) - { - std::cout << " neighbor " << i << " [ "; - for (int v = 0; v < 8; ++v) - { - std::cout << " ( "; - for (int d = 0; d < 3; ++d) - { - std::cout << comm_vertices[ i * 24 + v * 3 + d ] << ", "; - } - std::cout << " ) "; - } - std::cout << " ] " << std::endl; - } - std::cout << std::endl; - } -*/ } break; - case ALL_LB_t::CELL: + case ALL_LB_t::VORONOI: { - } - break; - default: - break; - } +#ifdef ALL_VORONOI + // get neighbor information + int n_neighbors = lb_obj.get_n_neighbors(chosen_method); + std::vector<double> neighbor_vertices; + std::vector<int> neighbors; + lb_obj.get_neighbor_vertices(chosen_method, neighbor_vertices); + lb_obj.get_neighbors(chosen_method, neighbors); + + // compute voronoi cells + + voro::container con_copy( + 0.0, + box_size[0], + 0.0, + box_size[1], + 0.0, + box_size[2], + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + false, + false, + false, + 10 + ); + // add neighbor points first to maintain + // mapping to neighbors array + for (auto i = 0; i < n_neighbors; ++i) + { + con_copy.put( + i, + neighbor_vertices.at(3*i), + neighbor_vertices.at(3*i+1), + neighbor_vertices.at(3*i+2) + ); + } - if (i_loop % OUTPUT_INTV == 0) - { + // add local vertex to complete map of cells + con_copy.put( + n_neighbors, + vertices.at(0).x(0), + vertices.at(0).x(1), + vertices.at(0).x(2) + ); -#ifdef ALL_VTK_OUTPUT - lb_obj.print_vtk_outlines(i_loop/OUTPUT_INTV); - lb_obj.print_vtk_vertices(i_loop/OUTPUT_INTV); - print_points(points,i_loop/OUTPUT_INTV,cart_comm); -#endif +/* + std::ostringstream ss_local_gp_pov2; + ss_local_gp_pov2 << "voronoi/copy_points_" << std::setw(7) << std::setfill('0') + << i_loop << ".pov"; + std::ostringstream ss_local_vc_pov2; + ss_local_vc_pov2 << "voronoi/copy_cells_" << std::setw(7) << std::setfill('0') + << i_loop << ".pov"; - // output of borders / contents - // massive (serialized) output for large number of processes, beware - /* - for (int i = 0; i < n_ranks; ++i) - { - if (local_rank == i) + if (local_rank == 0) { - std::ofstream of; - of.open("domain_data.dat", std::ios::out | std::ios::app); - of << i_loop+1 << " " << local_rank << " "; + con_copy.draw_particles_pov(ss_local_gp_pov2.str().c_str()); + con_copy.draw_cells_pov(ss_local_vc_pov2.str().c_str()); + } +*/ + // collect particles that left the domain + // and determine to which domain they will be transfered - for (int j = 0; j < sys_dim; ++j) + std::vector<std::vector<double>> remote_particles(n_neighbors); + + for (auto it = points.begin(); it != points.end(); ++it) + { + double x,y,z; + int pos; + + con_copy.find_voronoi_cell( + it->x(0), + it->x(1), + it->x(2), + x, + y, + z, + pos); + if (pos < n_neighbors) { - of << " " << local_coords[j] << " " << lp.x(j) << " " << up.x(j) << " "; + remote_particles.at(pos).push_back(it->x(0)); + remote_particles.at(pos).push_back(it->x(1)); + remote_particles.at(pos).push_back(it->x(2)); + remote_particles.at(pos).push_back(it->get_weight()); + it->set_coordinate(0, -1000.0); + } + } + + for (auto p = points.begin(); p != points.end(); ++p) + { + if (p->x(0) < -500.0) + { + points.erase(p); + n_points--; + p--; } + } - of << " " << n_points << " "; + // exchange number of particles to be exchanged - of << std::endl; - if (i == n_ranks - 1) of << std::endl; - of.close(); + int remote_s[n_neighbors]; + int remote_r[n_neighbors]; + MPI_Request request_s[n_neighbors]; + MPI_Request request_r[n_neighbors]; + MPI_Status status_s[n_neighbors]; + MPI_Status status_r[n_neighbors]; + + for (auto i = 0; i < n_neighbors; ++i) + { + // send number of values to be send + remote_s[i] = remote_particles.at(i).size(); + MPI_Isend(&remote_s[i],1,MPI_INT,neighbors.at(i),3000,cart_comm,&request_s[i]); + MPI_Irecv(&remote_r[i],1,MPI_INT,neighbors.at(i),3000,cart_comm,&request_r[i]); + } + + MPI_Waitall(n_neighbors,request_s,status_s); + MPI_Waitall(n_neighbors,request_r,status_r); + + /* + for (int i = 0; i < 25; ++i) + { + if (local_rank == i) + { + std::cout << local_rank << ": "; + for (int j = 0; j < n_neighbors; ++j) + std::cout << " " << neighbors.at(j) << " "; + std::cout << "| " << n_neighbors << std::endl; + } MPI_Barrier(cart_comm); } - else + + for (int i = 0; i < 25; ++i) + { + if (local_rank == i) + { + std::cout << local_rank << ": "; + for (int j = 0; j < n_neighbors; ++j) + std::cout << " " << remote_s[j] << " / " << remote_r[j] << " "; + std::cout << n_points << std::endl; + } MPI_Barrier(cart_comm); + } + */ + + std::vector<std::vector<double>> received_particles(n_neighbors); + for (auto i = 0; i < n_neighbors; ++i) + { + if (remote_r[i] > 0) + { + received_particles.at(i).resize(remote_r[i]); + MPI_Irecv(received_particles.at(i).data(), + remote_r[i], + MPI_DOUBLE, + neighbors.at(i), + 4000, + cart_comm, + &request_r[i]); + } + else + request_r[i] = MPI_REQUEST_NULL; + if (remote_s[i] > 0) + MPI_Isend(remote_particles.at(i).data(), + remote_s[i], + MPI_DOUBLE, + neighbors.at(i), + 4000, + cart_comm, + &request_s[i]); + else + request_s[i] = MPI_REQUEST_NULL; + } + + MPI_Waitall(n_neighbors,request_s,status_s); + MPI_Waitall(n_neighbors,request_r,status_r); + + for (auto i = 0; i < n_neighbors; ++i) + { + for (auto j = 0; j < remote_r[i]; j+=4) + { + ALL_Point<double> tmp_point(3, + received_particles.at(i).data()+j, + received_particles.at(i).at(j+3)); + points.push_back(tmp_point); + n_points++; + } + } + + // exchange particles +#endif } - */ - + break; + default: + break; + } - // calculate quality parameters - if (!weighted_points) + if (i_loop <= 100 || i_loop % OUTPUT_INTV == 0) + { +#ifdef ALL_VORONOI + if (chosen_method != ALL_LB_t::VORONOI) { - n_local = (double)n_points; +#endif +#ifdef ALL_VTK_OUTPUT + //if (local_rank == 0) std::cout << "creating vtk outlines output" << std::endl; + if (chosen_method != ALL_LB_t::UNSTRUCTURED) lb_obj.print_vtk_outlines(output_step); + //if (local_rank == 0) std::cout << "creating vtk vertices output" << std::endl; + if (chosen_method == ALL_LB_t::UNSTRUCTURED) lb_obj.print_vtk_vertices(output_step); + //if (local_rank == 0) std::cout << "creating points output" << std::endl; + if (i_loop == 0) print_points(points,i_loop/OUTPUT_INTV,chosen_method,cart_comm); +#endif + output_step++; +#ifdef ALL_VORONOI } else { - n_local = 0.0; - for (auto p = points.begin(); p != points.end(); ++p) - n_local += p->get_weight(); - +#ifdef ALL_VTK_OUTPUT + print_points(points,i_loop/OUTPUT_INTV,chosen_method,cart_comm); +#endif } +#endif + } + + // calculate quality parameters + if (!weighted_points) + { + n_local = (double)n_points; + } + else + { + n_local = 0.0; + for (auto p = points.begin(); p != points.end(); ++p) + n_local += p->get_weight(); - double n_total_points; - MPI_Allreduce(&n_local,&n_total_points,1,MPI_DOUBLE,MPI_SUM,cart_comm); + } - if ( std::abs(n_total_points - total_points) > 1e-6) - { - std::cout << n_total_points << " != " << total_points << std::endl; - return(-1); - } + double n_total_points; + MPI_Allreduce(&n_local,&n_total_points,1,MPI_DOUBLE,MPI_SUM,cart_comm); + if ( std::abs(n_total_points - total_points) > 1e-6) + { + std::cout << std::setprecision(14) << n_total_points << " != " << total_points << std::endl; + return(-1); + } - MPI_Allreduce(&n_local,&n_total,1,MPI_DOUBLE,MPI_SUM,cart_comm); - avg_work = n_total/(double)n_ranks; - MPI_Allreduce(&n_local,&n_min,1,MPI_DOUBLE,MPI_MIN,cart_comm); - MPI_Allreduce(&n_local,&n_max,1,MPI_DOUBLE,MPI_MAX,cart_comm); - d_min = n_min/avg_work; - d_max = n_max/avg_work; - d_ratio = ( d_max - d_min ) / ( d_max + d_min ); - double loc_diff, tot_diff; - loc_diff = (n_local - avg_work) * (n_local - avg_work); - MPI_Reduce(&loc_diff,&tot_diff,1,MPI_DOUBLE,MPI_SUM,0,cart_comm); + MPI_Allreduce(&n_local,&n_total,1,MPI_DOUBLE,MPI_SUM,cart_comm); + avg_work = n_total/(double)n_ranks; + MPI_Allreduce(&n_local,&n_min,1,MPI_DOUBLE,MPI_MIN,cart_comm); + MPI_Allreduce(&n_local,&n_max,1,MPI_DOUBLE,MPI_MAX,cart_comm); + d_min = n_min/avg_work; + d_max = n_max/avg_work; + d_ratio = ( d_max - d_min ) / ( d_max + d_min ); - d_min = n_min/avg_work; - d_max = n_max/avg_work; - d_ratio = ( d_max - d_min ) / ( d_max + d_min ); + double loc_diff, tot_diff; + loc_diff = (n_local - avg_work) * (n_local - avg_work); + MPI_Reduce(&loc_diff,&tot_diff,1,MPI_DOUBLE,MPI_SUM,0,cart_comm); - if (local_rank == 0) - { - tot_diff = sqrt(tot_diff); - std::ofstream of; - if (!weighted_points) - of.open("stddev.dat", std::ios::out | std::ios::app); - else - of.open("stddev_w.dat", std::ios::out | std::ios::app); - of << i_loop+1 << " " << tot_diff << std::endl; - of.close(); + d_min = n_min/avg_work; + d_max = n_max/avg_work; + d_ratio = ( d_max - d_min ) / ( d_max + d_min ); - if (!weighted_points) - of.open("minmax.dat", std::ios::out | std::ios::app); - else - of.open("minmax_w.dat", std::ios::out | std::ios::app); - of << i_loop+1 << " " << d_min << " " << d_max << " " << d_ratio << std::endl; - of.close(); + if (local_rank == 0) + { + tot_diff = sqrt(tot_diff); + std::ofstream of; + if (!weighted_points) + of.open("stddev.dat", std::ios::out | std::ios::app); + else + of.open("stddev_w.dat", std::ios::out | std::ios::app); + of << i_loop+1 << " " << tot_diff << std::endl; + of.close(); + + if (!weighted_points) + of.open("minmax.dat", std::ios::out | std::ios::app); + else + of.open("minmax_w.dat", std::ios::out | std::ios::app); + of << i_loop+1 << " " << d_min << " " << d_max << " " << d_ratio << std::endl; + of.close(); + if (i_loop % OUTPUT_INTV == 0) + { + std::cout << "d_min: " << d_min << std::endl; + std::cout << "d_max: " << d_max << std::endl; + std::cout << "d_ratio: " << d_ratio << std::endl; + } + if (d_ratio < min_ratio) + { + min_ratio = d_ratio; + min_step = i_loop; } } // output of borders / contents + /* for (int i = 0; i < n_ranks; ++i) { if (local_rank == i) @@ -1292,39 +1926,49 @@ int main(int argc, char** argv) else MPI_Barrier(cart_comm); } + */ } // output of borders / contents - for (int i = 0; i < n_ranks; ++i) + if (n_ranks < 216) { - if (local_rank == i) + for (int i = 0; i < n_ranks; ++i) { - std::ofstream of; - if (!weighted_points) - of.open("domain_data.dat", std::ios::out | std::ios::app); - else - of.open("domain_data_w.dat", std::ios::out | std::ios::app); - of << 0 << " " << local_rank << " "; - - for (int j = 0; j < sys_dim; ++j) + if (local_rank == i) { - of << " " << local_coords[j] << " " << lp.x(j) << " " << up.x(j) << " "; - } + std::ofstream of; + if (!weighted_points) + of.open("domain_data.dat", std::ios::out | std::ios::app); + else + of.open("domain_data_w.dat", std::ios::out | std::ios::app); + of << 0 << " " << local_rank << " "; - of << " " << n_local << " "; - - of << std::endl; - if (i == n_ranks - 1) of << std::endl; - of.close(); - MPI_Barrier(cart_comm); + for (int j = 0; j < sys_dim; ++j) + { + of << " " << local_coords[j] << " " << lp.x(j) << " " << up.x(j) << " "; + } + + of << " " << n_local << " "; + + of << std::endl; + if (i == n_ranks - 1) of << std::endl; + of.close(); + MPI_Barrier(cart_comm); + } + else + MPI_Barrier(cart_comm); } - else - MPI_Barrier(cart_comm); } - delete transfer; + if (local_rank == 0) + { + std::cout << std::endl; + std::cout << "min_ratio: " << min_ratio << std::endl; + std::cout << "min_step: " << min_step << std::endl; + std::cout << std::endl; + } MPI_Finalize(); return EXIT_SUCCESS; } diff --git a/example/CMakeLists.txt b/example/CMakeLists.txt index 5dd2a1322cd4f41dcf057ba42993f26368bc36c0..7c414e51352e3b00c98c74337fcb58405090425b 100644 --- a/example/CMakeLists.txt +++ b/example/CMakeLists.txt @@ -3,6 +3,11 @@ if(CM_ALL_VTK_OUTPUT) target_include_directories(ALL_test PUBLIC ${VTK_INCLUDE_DIRS}) target_link_libraries(ALL_test PUBLIC ${VTK_LIBRARY_DIRS}) endif(CM_ALL_VTK_OUTPUT) +#if(CM_ALL_VORONOI) +# message("${CM_ALL_VORO_INC} - ${CM_ALL_VORO_LIB}") +# target_include_directories(ALL_test PUBLIC ${CM_ALL_VORO_INC}) +# target_link_libraries(ALL_test PUBLIC ${CM_ALL_VORO_LIB}) +#endif(CM_ALL_VORONOI) target_link_libraries (ALL_test LINK_PUBLIC ALL) @@ -11,12 +16,26 @@ install(TARGETS ALL_test LIBRARY DESTINATION lib INCLUDES DESTINATION include) +# helper program to convert ascii input to mpi binary input +add_executable(ASCII2MPIBIN ascii2mpibin.cpp) + +target_link_libraries(ASCII2MPIBIN ${MPI_LIBRARIES}) + +install(TARGETS ASCII2MPIBIN + RUNTIME DESTINATION bin + LIBRARY DESTINATION lib + INCLUDES DESTINATION include) + if(CM_ALL_FORTRAN) add_executable(ALL_test_f ALL_test_f.f90) if(CM_ALL_VTK_OUTPUT) target_include_directories(ALL_test_f PUBLIC ${VTK_INCLUDE_DIRS}) target_link_libraries(ALL_test_f PUBLIC ${VTK_LIBRARY_DIRS}) endif(CM_ALL_VTK_OUTPUT) + #if(CM_ALL_VORONOI) + # target_include_directories(ALL_test_f PUBLIC ${CM_ALL_VORO_INC}) + # target_link_libraries(ALL_test_f PUBLIC ${CM_ALL_VORO_LIB}) + #endif(CM_ALL_VORONOI) target_link_libraries(ALL_test_f LINK_PUBLIC ALL) target_link_libraries(ALL_test_f LINK_PUBLIC ALL_fortran) diff --git a/example/ascii2mpibin.cpp b/example/ascii2mpibin.cpp new file mode 100644 index 0000000000000000000000000000000000000000..c41ed452da8e52467fbe3284464aa894ee13d324 --- /dev/null +++ b/example/ascii2mpibin.cpp @@ -0,0 +1,181 @@ +#include <stdlib.h> +#include <iostream> +#include <fstream> +#include <sstream> +#include <string> +#include <vector> +#include <numeric> +#include <mpi.h> + +int main (int argc, char** argv) +{ + MPI_Init(&argc, &argv); + int dim[3]; + + if (argc < 6) + { + std::cout << "usage: " << argv[0] << " <in_file (ASCII)> <out_file (binary)> <n_x> <n_y> <n_z>" << std::endl; + MPI_Finalize(); + exit(-1); + } + + // read dimension of process grid from command line + dim[0] = atoi(argv[3]); + dim[1] = atoi(argv[4]); + dim[2] = atoi(argv[5]); + + int err; + + MPI_File outfile; + + std::ifstream infile; + infile.open(argv[1]); + + err = MPI_File_open(MPI_COMM_WORLD, argv[2], MPI_MODE_CREATE | MPI_MODE_RDWR, MPI_INFO_NULL, &outfile); + + char line[256]; + + double values[5]; + int counter = 0; + + double max[3]; + + // get maximum system size + while(infile.getline(line,256)) + { + if(infile.eof()) break; + std::string str(line); + std::istringstream istr(str); + //std::cout << str << std::endl; + istr >> values[0] >> values[1] >> values[2] >> values[3] >> values[4]; + for (int i = 0; i < 3; ++i) + if (max[i] < values[i+1]) max[i] = values[i+1]; + } + + // go back to start of file + infile.clear(); + infile.seekg(0,infile.beg); + + double cell_size[3]; + + for (int i = 0; i < 3; ++i) + { + // adjust the system size to the next multiple of 10 + max[i] = (double)((int)max[i] - ((int)max[i] % 10) + 10); + cell_size[i] = max[i] / (double)dim[i]; + } + + std::cout << "domain layout: " << dim[0] << " " << dim[1] << " " << dim[2] << std::endl; + std::cout << "system size: " << max[0] << " " << max[1] << " " << max[2] << std::endl; + std::cout << "domain size: " << cell_size[0] << " " << cell_size[1] << " " << cell_size[2] << std::endl; + + int offset = 0; + const int n_procs = dim[0] * dim[1] * dim[2]; + + std::vector<int> loc_parts(dim[0]*dim[1]*dim[2]); + std::vector<int> offset_domain(dim[0]*dim[1]*dim[2]); + std::vector<int> curr_index(dim[0]*dim[1]*dim[2]); + + for (int i = 0; i < dim[0] * dim[1] * dim[2]; ++i) + { + loc_parts.at(i) = 0; + offset_domain.at(i) = 0; + curr_index.at(i) = 0; + } + + // count particles per domain + while(infile.getline(line,256)) + { + if(infile.eof()) break; + std::string str(line); + std::istringstream istr(str); + istr >> values[0] >> values[1] >> values[2] >> values[3] >> values[4]; + + int cell[3]; + + for (int i = 0; i < 3; ++i) + cell[i] = (int)(values[i+1] / cell_size[i]); + + loc_parts.at(cell[0]*dim[1]*dim[2]+cell[1]*dim[2]+cell[2])++; + } + + std::partial_sum(loc_parts.begin(),loc_parts.end(),offset_domain.begin()); + + // subtract the particles on own domain (partial sum includes local contribution) + for (int i = 0; i < dim[0] * dim[1] * dim[2]; ++i) + { + offset_domain.at(i) -= loc_parts.at(i); + MPI_File_write_at_all(outfile,(MPI_Offset)(i*sizeof(int)),&offset_domain.at(i),1,MPI_INT,MPI_STATUS_IGNORE); + MPI_File_write_at_all(outfile,(MPI_Offset)((n_procs + i)*sizeof(int)),&loc_parts.at(i),1,MPI_INT,MPI_STATUS_IGNORE); + } + + // go back to start of file + infile.clear(); + infile.seekg(0,infile.beg); + + // copy point data to MPI I/O file + while(infile.getline(line,256)) + { + if(infile.eof()) break; + std::string str(line); + std::istringstream istr(str); + istr >> values[0] >> values[1] >> values[2] >> values[3] >> values[4]; + + int cell[3]; + + for (int i = 0; i < 3; ++i) + cell[i] = (int)(values[i+1] / cell_size[i]); + + int domain = cell[0] * dim[1] * dim[2] + cell[1] * dim[2] + cell[2]; + + MPI_File_write_at_all( + outfile, + (MPI_Offset) + ((2*n_procs)*sizeof(int)+5*(offset_domain.at(domain)+curr_index.at(domain))*sizeof(double)), + values, + 5, + MPI_DOUBLE, + MPI_STATUS_IGNORE + ); + + curr_index.at(domain)++; + } + /* + for (int ix = 0; ix < dim[0]; ++ix) + for (int iy = 0; iy < dim[1]; ++iy) + for (int iz = 0; iz < dim[2]; ++iz) + { + int index = iz + iy * dim[2] + ix * dim[1] * dim[2]; + int loc_count = 0; + while(infile.getline(line,256)) + { + if(infile.eof()) break; + std::string str(line); + std::istringstream istr(str); + istr >> values[0] >> values[1] >> values[2] >> values[3] >> values[4]; + + // if the point is within the current domain + if ( + ((double)ix * cell_size[0]) <= values[1] && ((double)(ix + 1) * cell_size[0]) > values[1] && + ((double)iy * cell_size[1]) <= values[2] && ((double)(iy + 1) * cell_size[1]) > values[2] && + ((double)iz * cell_size[2]) <= values[3] && ((double)(iz + 1) * cell_size[2]) > values[3] + ) + { + MPI_Offset write_location= (MPI_Offset)(5 * (offset + loc_count) * sizeof(double) + 2 * n_procs * sizeof(int)); + MPI_File_write_at_all(outfile,write_location,values,5,MPI_DOUBLE,MPI_STATUS_IGNORE); + loc_count++; + } + } + std::cout << "index " << index << ": " << offset << " | " << loc_count << std::endl; + MPI_File_write_at_all(outfile,(MPI_Offset)(index*sizeof(int)),&offset,1,MPI_INT,MPI_STATUS_IGNORE); + MPI_File_write_at_all(outfile,(MPI_Offset)((n_procs + index)*sizeof(int)),&loc_count,1,MPI_INT,MPI_STATUS_IGNORE); + offset += loc_count; + infile.clear(); + infile.seekg(0,infile.beg); + } + */ + infile.close(); + MPI_File_close(&outfile); + + MPI_Finalize(); +} diff --git a/example/jube/ALL_benchmark.xml b/example/jube/ALL_benchmark.xml new file mode 100644 index 0000000000000000000000000000000000000000..c726d101b8e682382ef6579b52fa5c3880e191f3 --- /dev/null +++ b/example/jube/ALL_benchmark.xml @@ -0,0 +1,91 @@ +<?xml version="1.0" encoding="UTF-8"?> +<jube> + <benchmark name="ALL JUBE benchmark" outpath="bench_run"> + <parameterset name="param_set"> + <parameter name="file" tag="Y">./globalBlockCoordsWye.txt</parameter> + <parameter name="file" tag="Aneurysm">./globalBlockCoordsAneurysm.txt</parameter> + <parameter name="file" tag="Polymer">./globalBlockCoordsPolymer.txt</parameter> + <parameter name="sys_size" tag="Y">42 10 50</parameter> + <parameter name="sys_size" tag="Aneurysm">90 140 90</parameter> + <parameter name="sys_size" tag="Polymer">75 75 450</parameter> + <!--parameter name="method" type="int">0,1,2,3</parameter> + <parameter name="weight" type="int">0,1</parameter> + <parameter name="gamma" type="float">4.0,8.0,16.0,32.0</parameter><--> + <parameter name="method" type="int">0,1,3</parameter> + <parameter name="weight" type="int">0,1</parameter> + <parameter name="gamma" type="float">4.0,8.0,16.0</parameter> + + </parameterset> + + <parameterset name="proc_set"> + <!--parameter name="index_proc" type="int">0,1,2,3</parameter><--> + <parameter name="index_proc" type="int">1,2,3</parameter> + <parameter name="n_proc" mode="python" type="int">[8,27,64,125][${index_proc}]</parameter> + <parameter name="proc_dim" mode="python">["2 2 2","3 3 3","4 4 4","5 5 5"][${index_proc}]</parameter> + </parameterset> + + <parameterset name="submit_set"> + <parameter name="submit_account">slchem</parameter> + <parameter name="submit_tpn">48</parameter> + <parameter name="submit_tasks">$n_proc</parameter> + <parameter name="submit_outfile">stdout</parameter> + <parameter name="submit_errfile">stderr</parameter> + <parameter name="submit_time">00:30:00</parameter> + <parameter name="submit_exec">srun -n ${n_proc} ./ALL_test ${method} ${gamma} ${weight} ${file} ${sys_size} ${proc_dim}</parameter> + <parameter name="submit_done">done</parameter> + </parameterset> + + <fileset name="submit_file"> + <copy>jureca.sbatch.in</copy> + <copy>ALL_test</copy> + <copy tag="Polymer">input/globalBlockCoordsPolymer.txt</copy> + <copy tag="Y">input/globalBlockCoordsWye.txt</copy> + <copy tag="Aneurysm">input/globalBlockCoordsAneurysm.txt</copy> + </fileset> + + <substituteset name="submit_sub"> + <iofile in="jureca.sbatch.in" out="jureca.sbatch.in" /> + <sub source="#account#" dest="${submit_account}" /> + <sub source="#tasks#" dest="${submit_tasks}" /> + <sub source="#tpn#" dest="${submit_tpn}" /> + <sub source="#outfile#" dest="${submit_outfile}" /> + <sub source="#errfile#" dest="${submit_errfile}" /> + <sub source="#time#" dest="${submit_time}" /> + <sub source="#exec#" dest="${submit_exec}" /> + <sub source="#done#" dest="${submit_done}" /> + </substituteset> + + <patternset name="cmd_pat"> + <pattern name="min_step" type="int">min_step: $jube_pat_int</pattern> + <pattern name="min_ratio" type="float">min_ratio: $jube_pat_fp</pattern> + </patternset> + + <step name="execute"> + <use>param_set</use> + <use>proc_set</use> + <use>submit_set</use> + <use>submit_file,submit_sub</use> + <do done_file="${submit_done}">sbatch jureca.sbatch.in</do> + </step> + + <analyser name="analyse"> + <use>cmd_pat</use> + <analyse step="execute"> + <file>stdout</file> + </analyse> + </analyser> + + <result> + <use>analyse</use> + <table name="result" style="pretty" sort="n_proc"> + <column>n_proc</column> + <column>file</column> + <column>method</column> + <column>weight</column> + <column>gamma</column> + <column>min_step</column> + <column>min_ratio</column> + </table> + </result> + </benchmark> +</jube> diff --git a/example/jube/input/globalBlockCoordsAneurysm.txt b/example/jube/input/globalBlockCoordsAneurysm.txt new file mode 100644 index 0000000000000000000000000000000000000000..42d7c399e90a78a2f132997d482bf3f2b8766acf --- /dev/null +++ b/example/jube/input/globalBlockCoordsAneurysm.txt @@ -0,0 +1,106568 @@ +11003 0 123 56 2 +11004 0 123 57 20 +11005 0 123 58 8 +11091 0 124 55 4 +11092 0 124 56 174 +11093 0 124 57 365 +11094 0 124 58 201 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diff --git a/example/jube/input/globalBlockCoordsPolymer.txt b/example/jube/input/globalBlockCoordsPolymer.txt new file mode 100644 index 0000000000000000000000000000000000000000..4e7a7418f12bcc1ee4adfccf47946a204d8294af --- /dev/null +++ b/example/jube/input/globalBlockCoordsPolymer.txt @@ -0,0 +1,100000 @@ +42020 0.917488 3.726 52.8151 1 +42022 1.78396 4.21762 54.331 1 +42006 3.6686 4.7682 51.3029 1 +42013 1.52122 5.87436 49.7309 1 +42023 2.2898 4.79811 54.9747 1 +42009 1.92069 4.59196 49.5037 1 +42024 2.59769 4.6313 55.9148 1 +42017 1.48223 3.93841 50.321 1 +42021 1.59312 3.67889 53.5203 1 +42011 1.76042 5.45929 48.473 1 +42016 2.37279 4.20721 50.797 1 +42019 0.731 3.90272 51.8396 1 +42012 1.75443 6.38071 48.9038 1 +42005 3.87905 5.08309 52.2138 1 +42010 1.8423 4.43367 48.5307 1 +42008 2.89166 4.67785 49.4498 1 +42007 3.24217 4.79137 50.4002 1 +42018 0.665371 4.07007 50.8338 1 +42015 2.11016 5.12157 51.1645 1 +42014 2.24466 5.52744 50.2812 1 +42004 4.64256 5.11204 52.86 1 +80312 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31.9927 4.69784 161.623 1 +96692 30.3983 8.39257 140.282 1 +96605 29.2173 7.71553 151.271 1 +96568 29.0502 4.20038 158.79 1 +82877 29.5324 7.37385 165.453 1 +96572 28.9789 5.25058 158.254 1 +96696 30.269 8.67971 136.857 1 +34848 28.8915 6.12058 117.101 1 +96566 28.8318 3.21029 159.35 1 +15483 32.1768 2.25292 135.061 1 +34830 28.7084 1.05941 125.051 1 +34852 29.5625 5.37451 114.531 1 +96604 28.9828 8.51967 150.713 1 +82919 32.141 6.53103 166.52 1 +82923 32.5239 4.47137 166.739 1 +82982 31.6722 5.58092 161.909 1 +96573 29.0208 6.24119 158.492 1 +34834 30.6436 1.84688 123.63 1 +96691 31.1654 8.51295 140.905 1 +34847 28.8608 5.59917 117.925 1 +82914 31.686 9.39043 167.098 1 +96695 29.8345 8.51429 137.74 1 +34835 31.5833 2.14806 123.725 1 +34846 28.8656 4.81165 118.54 1 +34831 28.916 1.86247 124.504 1 +34840 28.7365 3.29992 121.341 1 +96579 28.2009 3.55529 154.646 1 +34844 29.8599 4.52874 119.697 1 +34832 29.1403 2.40369 123.706 1 +34836 31.1903 2.78689 123.068 1 +15492 32.6941 4.10828 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5.61628 115.894 1 +49565 70.0951 6.60032 153.855 1 +5354 67.0601 5.77419 114.009 1 +49566 70.1096 6.39627 152.888 1 +21645 65.7262 8.62237 165.172 1 +5353 66.9724 5.95504 113.025 1 +21654 67.9571 9.17038 156.655 1 +80000 65.8698 3.20902 141.852 1 +83641 65.7526 6.26843 123.475 1 +83653 65.645 7.71392 134.872 1 +79933 68.9052 1.82897 112.863 1 +83618 67.7753 9.20914 115.902 1 +83616 66.7146 9.42383 117.314 1 +79973 70.4443 0.634331 119.487 1 +54000 70.225 2.61512 129.635 1 +21642 65.6463 8.63231 168.151 1 +83647 65.7173 6.76329 129.257 1 +57755 70.4766 6.65418 161.494 1 +49570 70.6234 6.35084 149.724 1 +53884 70.5812 6.76521 144.138 1 +49562 70.9414 7.08198 156.497 1 +49569 71.3583 6.45247 150.439 1 +49581 71.2799 1.62413 144.828 1 +53882 71.2711 6.54739 142.286 1 +49582 71.7076 1.01406 144.177 1 +53883 70.9572 6.60997 143.239 1 +53877 71.3288 7.41278 137.546 1 +53866 71.286 8.97348 127.434 1 +49563 71.1083 6.87032 155.484 1 +53868 71.7818 8.94611 129.348 1 +53881 71.11 6.6724 141.311 1 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18.0941 22.4536 113.327 1 +55023 16.3434 19.4264 167.1 1 +84517 14.212 23.5557 164.088 1 +72328 17.5749 27.8819 164.54 1 +84521 14.9659 25.021 167.617 1 +84512 14.4664 23.4968 159.196 1 +84522 14.9229 25.2219 168.574 1 +50446 18.5902 22.6039 119.097 1 +55022 15.9962 19.5724 166.194 1 +50441 18.1406 22.6578 114.331 1 +14481 17.2471 18.7382 143.288 1 +50447 18.671 22.5295 120.09 1 +84519 14.5782 23.9723 165.956 1 +84513 14.5319 23.6025 160.179 1 +84515 14.4414 23.6532 162.087 1 +84518 14.4643 23.5892 165.041 1 +84520 14.6484 24.5086 166.803 1 +84514 14.2786 23.4036 161.112 1 +72329 17.3829 27.3838 163.695 1 +50442 17.7831 22.5708 115.286 1 +84516 14.4019 23.7009 163.115 1 +55024 16.1006 18.8891 167.915 1 +55001 14.2728 18.7998 150.501 1 +50445 18.1413 22.655 118.211 1 +54707 14.8864 28.2306 147.551 1 +50450 18.6958 22.6178 122.903 1 +50444 18.0915 22.5744 117.211 1 +50449 18.4015 22.2401 122.018 1 +14480 17.2145 18.9985 142.331 1 +84511 14.2619 23.6124 158.218 1 +50448 18.3109 22.3554 121.028 1 +55025 15.842 18.9372 168.878 1 +72348 17.2917 27.9913 152.145 1 +50443 17.9173 22.7343 116.243 1 +55021 16.0877 19.165 165.305 1 +54705 14.6289 28.1027 145.581 1 +55005 14.7457 18.7565 153.223 1 +16150 21.1686 27.9356 158.859 1 +34497 21.5594 22.4801 126.12 1 +16137 23.2986 27.1768 151.451 1 +50465 20.5022 22.5256 137.408 1 +50472 20.9913 23.2934 144.311 1 +50480 20.9104 24.2642 151.478 1 +34468 22.5593 25.5194 131.544 1 +50491 22.5845 24.6751 160.729 1 +50499 19.5794 24.198 160.564 1 +50493 22.559 24.5441 162.273 1 +34485 20.3098 26.8423 122.729 1 +68471 23.0152 19.1594 167.379 1 +16146 22.4591 26.7292 156.38 1 +16129 21.8745 28.0244 144.994 1 +50498 19.3309 24.5614 161.464 1 +68470 22.9329 19.7407 168.143 1 +16143 21.7133 27.2484 155.422 1 +50496 20.3213 23.4628 162.216 1 +50452 19.1592 22.2898 124.799 1 +50470 20.8306 23.3471 142.357 1 +16139 23.0526 26.6794 153.12 1 +50451 19.0599 22.4937 123.835 1 +50481 21.3174 24.551 152.347 1 +50484 22.0875 24.0559 154.946 1 +6415 21.8117 26.8446 114.559 1 +16148 22.1462 27.3205 157.628 1 +16144 22.2062 27.9156 156.016 1 +50497 19.5499 24.1143 162.335 1 +16167 19.9534 25.1302 167.623 1 +16132 21.7064 27.1518 147.572 1 +34457 23.1371 26.8037 135.35 1 +34474 22.5281 26.2741 127.93 1 +34491 22.0251 24.6526 122.788 1 +34496 22.3141 23.1464 126.145 1 +50488 23.031 25.1861 157.91 1 +50456 19.653 22.084 128.674 1 +50457 19.7559 21.6909 129.596 1 +16152 20.6806 27.4457 159.822 1 +34489 21.0493 24.4765 121.553 1 +16165 20.5832 25.5073 165.822 1 +16134 22.7219 26.6531 149.154 1 +50455 19.8161 22.0612 127.675 1 +50490 22.8494 24.941 159.808 1 +34480 21.6102 26.3492 125.859 1 +50471 20.8722 23.1047 143.32 1 +50482 21.5821 24.3464 153.267 1 +16145 23.0622 27.4955 156.252 1 +16168 20.129 25.2881 168.6 1 +34478 20.5803 26.7222 126.731 1 +50466 20.6586 22.8713 138.373 1 +34462 23.3423 25.0298 134.139 1 +16163 20.4044 25.2072 164.444 1 +6417 22.5824 26.7357 113.268 1 +34465 22.7155 26.7657 133.779 1 +16159 19.8048 26.837 162.175 1 +34483 21.6879 27.388 123.498 1 +16164 21.1684 25.457 165.017 1 +50463 20.2945 22.1856 135.496 1 +16131 22.0311 27.5746 146.705 1 +50458 19.5965 21.4974 130.591 1 +50486 22.3466 24.0041 156.467 1 +16135 23.0711 27.0689 149.977 1 +34469 22.6066 24.5969 131.196 1 +50489 23.2053 25.0923 158.902 1 +6416 22.2237 27.4462 113.891 1 +6414 21.5749 27.728 114.942 1 +16166 20.1787 25.314 166.67 1 +50494 21.6669 24.1096 162.386 1 +34475 22.82 26.6316 127.03 1 +16162 20.4542 25.2858 163.461 1 +50454 19.5054 22.2622 126.728 1 +50460 20.0008 21.6081 132.553 1 +16161 21.0259 26.1057 163.367 1 +16158 19.8449 27.6726 161.614 1 +50495 20.8411 24.2148 161.866 1 +16136 23.5362 27.6549 150.623 1 +16160 20.6827 26.4438 162.496 1 +34499 21.1446 23.6567 124.699 1 +34498 21.4627 22.8271 125.165 1 +16140 22.1399 26.5766 153.503 1 +50469 20.7535 23.2712 141.38 1 +34470 22.7623 24.8404 130.232 1 +34492 22.2077 25.2325 123.564 1 +16149 21.3298 27.2179 158.171 1 +34487 20.1996 25.9976 121.824 1 +68497 22.9352 27.7305 166.695 1 +16142 20.9175 27.2955 154.81 1 +34493 22.0823 24.4816 124.189 1 +50478 21.1668 23.2726 149.765 1 +34467 22.8113 25.3215 132.455 1 +34484 21.2836 27.0615 122.647 1 +50500 18.9015 24.7434 160.098 1 +16141 21.7369 27.0185 154.268 1 +34476 22.4016 27.5326 126.788 1 +16147 21.6659 26.7008 156.993 1 +50487 22.5506 24.6982 157.18 1 +50477 21.3522 23.5487 148.813 1 +50479 21.1532 23.8424 150.582 1 +50485 22.6605 23.6044 155.636 1 +16130 22.1938 27.422 145.73 1 +16133 22.0442 26.682 148.411 1 +50475 21.2349 23.7857 147.011 1 +50476 20.9565 23.464 147.923 1 +50459 19.7192 21.6833 131.577 1 +34494 22.6356 24.5343 125.018 1 +50474 21.5309 23.7404 146.07 1 +50473 20.9567 23.6601 145.263 1 +34473 23.3896 25.8179 128.244 1 +50464 20.3769 22.2032 136.482 1 +34472 22.8258 25.2164 128.803 1 +34471 22.8339 24.3669 129.361 1 +34481 22.1118 26.1965 124.992 1 +50461 20.1107 21.7026 133.545 1 +34486 19.5077 26.7003 122.102 1 +50467 20.6514 22.9816 139.348 1 +34464 22.2883 25.9831 134.215 1 +50462 20.3757 21.9528 134.512 1 +34463 22.5947 25.1894 134.761 1 +34466 22.6171 26.0362 133.16 1 +34477 21.5371 27.0326 126.807 1 +50468 20.7493 23.066 140.348 1 +34488 20.9941 25.4148 121.896 1 +50483 22.1085 23.8608 153.964 1 +34479 20.6038 26.3737 125.809 1 +50453 19.5364 22.2309 125.752 1 +34500 20.4425 23.2638 125.278 1 +16138 22.7977 27.2128 152.298 1 +34495 22.0823 23.9905 125.658 1 +34490 21.2809 24.0784 122.418 1 +34482 22.0715 26.9394 124.316 1 +16151 20.2418 27.627 158.94 1 +50492 23.2085 24.701 161.51 1 +96663 27.0038 19.6628 140.018 1 +56741 27.7518 26.6535 161.455 1 +68472 23.8881 19.2478 166.894 1 +66329 25.1152 21.1828 133.962 1 +34460 24.2633 25.9157 133.566 1 +66326 24.5961 21.558 131.493 1 +68492 25.6947 24.6791 166.378 1 +66334 27.2051 21.5935 138.357 1 +68485 26.4057 22.0332 163.761 1 +66343 27.719 21.6885 146.322 1 +6322 25.0856 27.6669 113.53 1 +68483 26.1797 22.295 162.779 1 +96661 26.3775 19.3066 138.347 1 +6329 26.1426 26.3009 118.086 1 +6332 26.6534 25.8173 119.973 1 +56744 27.8619 26.1608 158.626 1 +66321 25.3135 19.3718 127.563 1 +68481 25.8445 20.9046 162.36 1 +6325 26.3896 26.5328 115.55 1 +96662 26.4198 19.7573 139.23 1 +6337 26.3412 27.0704 123.02 1 +66328 24.4164 21.4447 133.311 1 +66347 28.1219 21.1593 149.787 1 +66320 25.6266 19.4233 126.62 1 +56743 28.0347 26.4771 159.565 1 +68474 24.4275 18.8402 165.595 1 +68490 26.2145 23.3023 166.372 1 +68496 23.727 27.1639 166.556 1 +68480 25.2838 20.1017 162.302 1 +66330 25.4784 21.5058 134.82 1 +56739 27.7618 25.3782 162.749 1 +68484 27.086 21.979 163.003 1 +96666 27.3233 20.3451 141.901 1 +66337 27.3117 22.407 141.034 1 +66336 27.0907 22.3006 140.08 1 +68491 26.3085 24.1182 165.811 1 +56746 26.647 26.7549 157.333 1 +34456 23.7339 27.6127 135.307 1 +6326 26.1094 25.7736 116.17 1 +6335 27.7219 26.323 122.037 1 +68488 25.94 22.243 165.369 1 +66342 27.4853 21.7025 145.313 1 +66322 25.3247 20.1614 128.136 1 +68487 25.5253 22.6306 164.534 1 +68479 25.6573 19.5422 163.047 1 +66332 26.2266 21.4404 136.677 1 +68469 23.8915 19.7789 168.3 1 +6330 26.2407 26.7653 118.975 1 +68493 25.7382 25.5145 165.861 1 +6338 26.0027 27.9686 122.761 1 +96660 25.6888 18.8473 137.723 1 +56748 25.8821 27.7174 156.038 1 +96665 26.7171 20.4537 141.128 1 +66319 26.3964 19.0212 126.148 1 +68489 25.8316 22.3653 166.379 1 +6328 25.3137 25.7071 117.978 1 +6334 26.7953 26.5736 121.781 1 +68482 25.9019 21.8253 161.94 1 +6327 25.6473 25.8776 117.04 1 +68486 26.5205 22.6348 164.559 1 +6333 26.9069 26.1338 120.891 1 +66344 27.8577 21.8049 147.307 1 +6331 27.0726 26.2302 119.185 1 +96664 27.2228 19.6199 141.009 1 +66339 27.8268 22.1802 142.888 1 +66324 24.4792 20.8154 129.794 1 +34461 24.2127 24.9298 133.686 1 +66341 27.4046 21.849 144.355 1 +66345 27.8288 22.3162 148.168 1 +66323 24.9612 20.3096 129.055 1 +96667 28.1643 19.8161 141.894 1 +56745 26.9878 26.4529 158.229 1 +68494 24.9688 26.1641 166.023 1 +6324 25.9451 26.2925 114.699 1 +66340 27.6127 22.6316 143.766 1 +66338 27.6499 22.5323 141.973 1 +68495 24.0501 26.4958 165.84 1 +66331 25.9075 21.4972 135.727 1 +66335 27.3691 22.238 139.135 1 +56738 27.9862 25.078 163.671 1 +56747 26.2073 27.5573 156.956 1 +56749 26.5061 27.8645 155.282 1 +6336 27.2725 26.8013 122.804 1 +66333 26.7501 21.3092 137.504 1 +66327 24.786 21.2175 132.423 1 +66325 24.2008 21.052 130.725 1 +34458 23.5472 25.8742 135.384 1 +68478 24.7727 19.1293 163.245 1 +34455 24.1979 27.947 136.127 1 +6323 25.4842 26.9303 114.082 1 +34459 24.0694 25.8069 134.548 1 +96659 26.2064 18.9958 136.855 1 +6321 24.5056 27.8839 112.758 1 +66369 30.2453 20.3328 166.316 1 +66366 29.5434 20.5937 163.823 1 +96669 28.4265 19.1045 142.96 1 +96749 30.8804 21.2444 151.139 1 +56737 28.2043 25.9915 163.99 1 +66359 28.8674 20.2252 158.705 1 +66387 30.0292 19.5931 168.188 1 +66354 28.6578 21.4275 154.35 1 +36748 30.96 25.1405 160.871 1 +66367 29.5822 20.0247 164.63 1 +66361 28.6136 19.9963 160.286 1 +66350 29.0829 20.4555 151.851 1 +66363 28.8678 20.2711 161.884 1 +36747 31.2702 25.0666 161.803 1 +56735 29.6331 25.043 164.945 1 +56733 29.4858 26.2649 166.123 1 +66348 28.5495 20.605 150.52 1 +96750 29.9236 20.9449 151.299 1 +96668 29.0304 19.6824 142.391 1 +36746 32.1484 24.9338 162.225 1 +66372 31.604 20.3921 168.306 1 +66386 29.8023 19.9556 169.066 1 +66371 31.3536 19.6245 167.777 1 +66390 29.2289 20.7077 167.921 1 +96744 31.5528 22.1349 149.094 1 +66360 28.5693 20.6765 159.553 1 +66362 28.748 19.5774 161.176 1 +56734 30.0644 25.5642 165.713 1 +66352 28.9925 20.1861 153.65 1 +66357 29.0742 21.2194 156.968 1 +56732 29.3926 26.0911 167.117 1 +66388 29.1472 19.1515 168.013 1 +56731 29.8781 26.1867 167.968 1 +96747 30.9273 21.7749 149.828 1 +66349 28.2496 20.1787 151.395 1 +96748 31.6056 21.4361 150.457 1 +36750 29.8425 24.3022 160.244 1 +66358 29.1254 20.6947 157.842 1 +66392 29.6702 22.2389 168.328 1 +66364 29.1871 20.827 162.664 1 +56740 28.2081 26.0213 162.137 1 +56730 30.8252 26.0399 168.278 1 +66356 28.5091 21.0801 156.146 1 +96746 30.6524 21.3632 148.959 1 +66391 28.9033 21.6259 168.128 1 +66365 29.1104 19.9853 163.162 1 +66370 30.6255 19.9136 167.136 1 +66393 30.4 21.9745 168.952 1 +56736 29.0079 25.5228 164.338 1 +66351 29.0109 19.9275 152.683 1 +96743 32.5091 22.0101 148.874 1 +96745 31.5419 21.1668 149.329 1 +36749 30.011 25.1983 160.579 1 +66389 28.5507 19.9444 167.908 1 +2019 32.0291 27.9066 152.581 1 +66353 29.3976 21.08 153.732 1 +96670 28.493 18.9888 143.959 1 +66373 32.3937 20.4133 168.921 1 +56742 28.1 26.4001 160.559 1 +66368 29.8103 19.8004 165.603 1 +66346 28.1122 21.7814 148.993 1 +66355 28.1657 21.3495 155.244 1 +24559 36.9688 21.7307 118.396 1 +82405 33.2486 27.325 168.602 1 +36739 34.3971 20.855 165.078 1 +82413 36.3628 26.1603 167.618 1 +24542 32.9886 22.6545 124.238 1 +96741 33.7616 21.2724 150.075 1 +96737 35.9688 20.1269 149.436 1 +96732 33.7971 19.8002 147.523 1 +36734 34.5058 21.1248 168.922 1 +24539 34.7487 21.6244 125.585 1 +96735 34.9704 19.5449 148.245 1 +96738 35.3884 20.8971 149.767 1 +24568 36.296 19.2116 113.172 1 +82412 35.7286 25.9383 166.886 1 +2028 34.2767 26.2559 156.538 1 +24560 36.1045 21.2239 118.486 1 +24555 36.5708 21.8727 121.281 1 +96734 34.3967 20.1853 148.781 1 +96733 33.5704 19.7199 148.48 1 +2025 34.5352 26.5494 154.372 1 +2031 35.7011 26.5091 156.498 1 +96739 35.445 21.7883 150.23 1 +24563 35.0168 19.6774 116.997 1 +7088 36.7005 27.4731 118.046 1 +24535 33.4675 18.8904 127.495 1 +2027 34.1095 26.5061 155.572 1 +7095 34.2651 27.9222 113.892 1 +82406 33.8225 27.4652 167.801 1 +24545 34.5403 22.0444 123.127 1 +24549 36.4615 22.4759 123.681 1 +24554 36.1118 21.6009 122.124 1 +36742 33.0059 23.2094 164.349 1 +96740 34.5665 21.7297 149.738 1 +7090 36.0286 27.6391 116.499 1 +36737 33.6078 20.6071 166.62 1 +82418 35.362 27.91 168.938 1 +36741 33.6548 22.6079 164.793 1 +2032 35.4714 25.5672 156.213 1 +24546 34.9761 22.0138 122.204 1 +24551 36.1817 21.0229 124.229 1 +2026 33.6129 26.4162 154.692 1 +24541 33.0736 21.6826 124.469 1 +7093 34.9919 27.9109 115.334 1 +24552 36.4686 21.3566 123.342 1 +24547 35.448 22.5421 122.893 1 +2024 35.062 27.3093 153.957 1 +24537 33.976 19.8935 125.918 1 +24548 35.492 22.5148 123.874 1 +24540 33.8226 21.6363 125.171 1 +36736 33.2719 20.6742 167.579 1 +36740 34.0622 21.7759 165.19 1 +2023 34.5054 27.3758 153.158 1 +24536 33.6601 19.2023 126.552 1 +96731 33.4476 18.8955 147.329 1 +2033 36.4748 25.4413 156.177 1 +82410 35.3121 25.1394 165.659 1 +24558 36.4825 22.3682 118.981 1 +96742 33.2188 21.398 149.253 1 +2035 37.4854 27.0581 156.221 1 +24567 36.174 19.2247 114.172 1 +24543 33.9241 22.6377 123.891 1 +24564 35.9488 20.0602 116.847 1 +82409 35.1047 26.0952 165.808 1 +82414 35.5777 25.5661 167.775 1 +24557 36.3037 22.951 119.76 1 +2030 35.1559 27.3244 156.75 1 +24562 35.3391 19.5478 117.938 1 +2021 33.4313 27.4159 152.68 1 +82407 34.31 27.1699 166.968 1 +7091 35.8265 26.8021 115.98 1 +24565 36.2811 19.5313 116.055 1 +82415 35.2242 26.2916 168.339 1 +2034 37.0659 26.1966 155.995 1 +7096 34.1422 27.7909 112.873 1 +24561 35.7294 20.4504 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49.7082 22.7968 140.371 1 +36589 49.2408 18.9465 146.787 1 +83310 51.236 24.3821 123.186 1 +29610 51.2379 26.4455 147.879 1 +83418 50.937 22.4666 124.685 1 +83314 50.9465 25.8352 121.971 1 +36651 49.9989 22.8354 139.394 1 +36644 50.7591 22.7374 133.071 1 +77532 48.2455 20.6618 168.669 1 +29542 50.9958 28.0116 165.176 1 +29607 50.5724 26.4854 149.631 1 +83308 51.0462 22.7027 122.329 1 +83305 51.3401 20.6311 121.542 1 +41614 50.7195 27.6436 115.292 1 +29576 48.7838 24.423 168.631 1 +29703 50.0986 27.6382 159.197 1 +83437 47.3782 24.2739 142.513 1 +83315 51.4648 26.388 121.312 1 +29561 51.2398 25.8395 168.095 1 +41601 47.8625 28.0444 127.826 1 +29711 48.6446 28.0809 164.888 1 +41615 50.6371 27.253 114.379 1 +29714 49.292 27.8818 166.697 1 +36657 48.1184 22.3468 144.965 1 +36592 50.9802 19.2041 144.348 1 +41610 49.622 27.6592 119.24 1 +36661 47.691 21.1868 148.676 1 +36645 50.8883 22.77 134.048 1 +41605 48.5548 27.9809 124.038 1 +83421 50.7698 22.8209 127.452 1 +36658 48.1823 21.9511 145.906 1 +36602 51.1152 20.0374 135.072 1 +83434 47.931 23.6769 139.576 1 +29544 51.0169 27.8642 163.173 1 +41612 50.092 27.7799 117.237 1 +36660 47.9185 21.2788 147.704 1 +29609 50.8544 25.6468 148.342 1 +29716 48.5379 27.8942 167.733 1 +36654 48.9822 22.5428 142.161 1 +29577 49.5054 25.0828 168.502 1 +83436 47.5027 24.1383 141.524 1 +83312 51.1482 25.2865 123.788 1 +83318 51.4085 27.7159 119.872 1 +77533 47.5036 21.2992 168.914 1 +83423 50.8337 23.4084 129.274 1 +29564 50.5353 26.5505 168.917 1 +83301 51.447 20.8318 118.032 1 +29704 49.9856 26.8516 159.831 1 +29582 51.2063 25.7672 165.922 1 +83428 49.7784 23.6278 134.038 1 +77531 49.0141 20.007 168.64 1 +83316 50.9902 26.7292 120.462 1 +83417 51.194 22.5742 123.704 1 +36603 51.3147 19.9467 134.086 1 +36598 51.169 19.7611 138.944 1 +36604 51.3966 19.8612 133.082 1 +36590 49.9305 19.1773 146.052 1 +29717 48.4834 26.9911 168.179 1 +41606 48.4164 27.6869 123.065 1 +83307 50.9033 21.7937 121.976 1 +29718 47.7884 27.3045 168.853 1 +29580 50.3232 24.8479 166.807 1 +83438 46.9562 24.4105 143.414 1 +41600 47.7438 28.0042 128.841 1 +41611 49.8829 27.7544 118.242 1 +41604 48.1019 28.2127 124.902 1 +36649 49.7261 22.5673 137.537 1 +83426 50.0868 23.4061 132.061 1 +36648 50.1691 22.0547 136.829 1 +83430 49.0234 23.5852 135.858 1 +36647 50.4604 22.376 135.928 1 +83303 51.4286 20.7515 119.864 1 +83419 50.7348 23.03 125.473 1 +83429 49.3129 23.602 134.913 1 +41608 49.1887 27.698 121.227 1 +41603 47.953 28.1934 125.891 1 +53024 56.0295 27.0517 153.341 1 +36613 53.0704 20.6717 125.249 1 +9747 54.0507 24.1531 130.753 1 +35047 56.3071 25.0312 158.906 1 +36618 54.3206 21.1541 120.924 1 +29589 53.0347 25.5407 161.152 1 +29592 53.9664 26.1978 158.963 1 +29604 51.9039 26.9145 151.365 1 +29626 54.1789 27.5488 138.361 1 +83407 53.3242 23.0626 114.543 1 +29541 51.9626 27.8022 165.137 1 +9740 55.0622 23.8459 124.845 1 +29548 53.1544 27.3426 161.02 1 +35051 55.9224 25.3715 162.694 1 +29559 52.512 26.1467 167.074 1 +36635 52.1634 23.9602 125.845 1 +36611 52.5867 19.6703 126.586 1 +36608 51.5292 19.961 129.348 1 +29594 53.5949 25.9843 157.286 1 +29553 54.0296 25.1798 164.184 1 +83300 51.8163 20.2658 117.29 1 +29590 53.5881 25.8814 160.385 1 +29600 51.7908 26.545 153.557 1 +29547 52.5776 27.6074 161.798 1 +29554 53.1375 25.3738 164.651 1 +36617 54.0452 20.7836 121.818 1 +36610 52.043 19.6411 127.456 1 +29550 54.2721 25.7646 161.483 1 +29557 52.6659 26.697 166.051 1 +9748 54.9372 24.2896 131.182 1 +53031 55.3835 27.9047 159.841 1 +83296 52.3903 19.9725 113.499 1 +29588 52.1868 25.4351 161.693 1 +36619 53.5956 21.6513 120.433 1 +9732 55.8895 22.349 117.428 1 +53025 55.7359 26.8509 154.277 1 +9749 54.5517 24.6169 132.044 1 +53026 55.9412 26.71 155.235 1 +36622 54.4736 22.7257 117.984 1 +29602 52.7979 27.2176 152.72 1 +29555 53.6307 26.1946 164.896 1 +83412 52.7132 22.7962 119.165 1 +29596 53.3687 26.7872 155.636 1 +29598 53.2152 26.266 154.677 1 +29615 52.6994 27.7989 144.859 1 +29560 52.2444 25.9167 168.033 1 +83306 51.7879 21.3582 122.039 1 +9744 54.7258 23.7709 128.295 1 +36639 52.8298 23.4918 129.294 1 +29552 54.3239 25.4373 163.261 1 +29617 52.1233 27.7446 143.308 1 +9743 54.5874 24.4577 127.575 1 +36621 54.5172 22.0434 118.766 1 +29593 53.532 26.498 158.127 1 +83416 51.8698 22.8023 122.97 1 +29621 52.9352 26.4402 141.082 1 +29549 53.8013 26.6479 161.292 1 +35050 55.9836 25.1709 161.733 1 +53029 55.704 27.2615 158 1 +36629 52.7877 24.2042 121.413 1 +29624 53.378 26.2001 139.311 1 +29558 51.7741 26.5457 166.499 1 +9736 55.3505 23.2076 121.16 1 +9746 53.9051 23.9514 129.763 1 +29595 53.2331 26.6977 156.655 1 +29591 53.2585 25.7707 159.486 1 +29616 52.5088 27.2257 144.069 1 +29601 52.4532 26.3056 152.852 1 +35049 56.374 25.0627 160.795 1 +35053 55.9472 24.8429 164.576 1 +29628 55.7526 27.0946 138.153 1 +36642 52.0352 22.4164 131.611 1 +29623 52.6998 26.1446 140.063 1 +29622 52.2863 26.9575 140.477 1 +9739 54.9782 23.8756 123.843 1 +29599 52.3867 26.6857 154.317 1 +9737 55.2391 23.8866 121.888 1 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1 +36631 52.322 24.7269 122.41 1 +36638 52.893 23.3052 128.334 1 +36634 52.3465 24.423 124.978 1 +36636 52.4476 23.3835 126.618 1 +35052 56.0898 25.2091 163.653 1 +9738 55.0198 23.9787 122.862 1 +83413 52.6713 22.8024 120.184 1 +36625 53.2869 24.4844 118.888 1 +36637 52.5726 23.7871 127.513 1 +36612 53.1522 20.4022 126.19 1 +83304 51.6248 21.1459 120.721 1 +36641 52.5031 22.8714 130.834 1 +9731 56.2295 22.0751 116.513 1 +83406 53.6984 23.4226 113.671 1 +9734 55.5745 23.0342 119.268 1 +83415 52.2966 22.6149 122.095 1 +29618 53.0499 27.701 143.052 1 +29545 51.9563 27.6371 163.339 1 +29586 51.7837 26.7858 162.833 1 +36614 53.2098 21.1521 124.352 1 +67129 55.6674 19.036 168.09 1 +53030 55.7263 27.4346 159.003 1 +21191 56.3315 19.5835 119.539 1 +83414 52.3748 22.939 121.123 1 +36633 52.4736 24.3538 124.002 1 +36615 53.3485 21.1732 123.383 1 +83297 52.1811 19.967 114.495 1 +29585 51.9185 26.2047 163.66 1 +29613 52.1523 27.6548 146.664 1 +36628 53.2829 24.0844 120.568 1 +36627 52.6018 23.8753 119.84 1 +83302 51.6376 21.1476 118.971 1 +36623 54.394 23.4817 118.599 1 +36620 54.2252 21.8836 119.711 1 +83409 52.8766 22.5116 116.335 1 +21221 56.2927 24.0632 115.973 1 +29630 55.4322 28.0156 138.995 1 +35048 56.1315 25.3273 159.86 1 +53022 55.9758 26.2469 151.702 1 +29625 54.1322 26.6674 138.842 1 +36626 52.8251 24.8386 119.709 1 +83411 52.7443 22.9477 118.178 1 +29611 52.011 26.6006 147.282 1 +36624 54.0388 24.3252 118.203 1 +83408 53.1723 22.5626 115.378 1 +83317 51.7727 27.2823 120.701 1 +36605 51.5994 19.7595 132.091 1 +35033 57.9341 24.6906 146.888 1 +21194 56.6997 18.9795 117.056 1 +21949 60.2446 22.0357 150.841 1 +21999 59.4352 21.8918 148.3 1 +35057 56.7825 24.9225 167.823 1 +21193 56.8768 19.7011 117.756 1 +21178 57.9997 18.9777 127.701 1 +45251 60.1525 26.1781 162.852 1 +35042 57.5104 25.812 154.312 1 +53014 57.9827 25.9029 144.395 1 +45262 59.8794 27.318 166.193 1 +35056 56.4321 25.12 166.887 1 +21181 59.1665 20.4868 126.474 1 +35018 59.1761 19.1436 138.694 1 +35041 57.6283 25.5125 153.353 1 +21942 59.5052 24.4954 155.14 1 +21947 59.537 23.0283 152.341 1 +35036 58.1051 24.3528 149.563 1 +21941 60.1272 23.8264 154.759 1 +21975 59.4193 23.7898 135.73 1 +9728 56.6492 22.7412 113.787 1 +45265 59.1337 26.9735 168.867 1 +21187 58.2383 20.7482 122.299 1 +35021 59.827 21.5965 138.934 1 +35030 58.9508 24.4656 144.34 1 +21182 58.8475 21.3498 126.053 1 +21215 59.3888 22.7902 115.264 1 +53015 57.5639 26.034 145.28 1 +35019 58.7002 20.0216 138.856 1 +35022 60.6355 22.127 139.209 1 +21945 58.9658 24.2264 153.694 1 +21179 58.3532 19.208 126.791 1 +21987 60.7534 26.5441 141.565 1 +45264 59.5473 26.8459 167.95 1 +21943 58.5975 24.7998 154.857 1 +21195 56.7649 19.0315 116.04 1 +21946 59.4245 23.825 152.917 1 +21835 60.7888 19.7758 160.172 1 +21986 60.3357 25.9692 140.894 1 +9729 56.3969 22.2208 114.625 1 +35028 60.0969 24.1247 142.853 1 +67128 56.1912 19.4562 167.352 1 +35031 58.2865 24.4607 145.103 1 +21997 59.9423 22.9429 146.724 1 +35020 59.2141 20.8376 139.132 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35.3062 33.2708 150.009 1 +82445 35.1533 31.1381 161.791 1 +2003 35.519 32.7152 150.797 1 +2061 36.7033 33.0976 151.27 1 +82457 35.0475 31.6745 154.905 1 +82450 36.4421 30.156 159.21 1 +82430 33.1846 30.7765 163.668 1 +82447 36.9651 30.863 161.701 1 +2064 35.1938 34.1647 151.095 1 +82424 34.0499 28.8962 165.565 1 +82494 33.114 35.8005 141.989 1 +7064 36.3964 30.8075 124.253 1 +7065 36.7453 29.9363 123.928 1 +2001 36.6952 32.4112 149.342 1 +7053 37.3624 35.513 124.671 1 +82449 36.577 30.4008 160.181 1 +82436 35.0321 28.2095 162.156 1 +82439 35.3272 30.1135 162.074 1 +7055 36.4061 34.8176 125.319 1 +82456 35.3378 31.6514 155.868 1 +2014 32.9293 30.3466 151.395 1 +2071 33.3106 37.4203 148.354 1 +2013 32.7408 31.1059 150.77 1 +7051 37.7211 36.8852 124.418 1 +2057 37.8965 30.6739 151.933 1 +91477 40.2097 36.5058 162.696 1 +91469 41.8196 35.9708 155.519 1 +41580 41.7255 28.2184 146.674 1 +41568 41.3539 32.2769 152.407 1 +7074 38.4 29.2552 122.926 1 +83467 40.8725 29.2688 169.012 1 +2060 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35.2944 2.99557 208.423 1 +47224 39.4915 7.34036 189.815 1 +47221 39.1834 7.8591 191.098 1 +32887 38.8251 2.83817 184.015 1 +32856 40.3932 1.81634 181.645 1 +32890 38.3248 0.686704 182.465 1 +78944 37.5367 4.45169 220.878 1 +18925 39.893 5.91664 210.288 1 +32822 38.5224 1.72213 198.217 1 +32824 39.6551 1.88907 197.909 1 +32828 39.2858 3.19078 196.506 1 +18922 38.4324 4.36934 210.993 1 +32829 39.7155 2.57464 195.833 1 +18944 41.2025 8.17241 204.499 1 +32834 40.1642 1.13322 193.102 1 +18941 40.9058 5.40404 203.757 1 +32827 39.5183 3.75346 197.317 1 +18928 38.035 4.67345 208.623 1 +18937 38.2538 6.13247 205.06 1 +78945 37.8141 4.4695 219.92 1 +47228 40.4257 7.84001 187.466 1 +18953 39.9972 7.61919 201.829 1 +32826 40.5 3.56045 197.433 1 +18938 38.3017 5.28531 204.555 1 +18943 41.0878 7.26709 204.048 1 +47210 37.6535 7.1893 196.196 1 +18954 39.4367 8.41856 201.597 1 +47229 40.4396 8.57577 186.742 1 +18939 39.0483 4.91488 203.967 1 +18936 38.6452 6.61974 205.84 1 +78940 38.6451 5.7141 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7.85141 12.1764 172.633 1 +36767 8.20342 11.6498 175.467 1 +28166 6.9045 16.1702 171.913 1 +20179 8.01549 10.7443 203.433 1 +28151 6.12124 17.9055 183.573 1 +36771 8.90201 10.3398 179.079 1 +2893 7.10449 13.6189 224.853 1 +28120 4.73935 11.9637 175.402 1 +20177 8.41107 11.2181 205.298 1 +28140 4.84032 16.049 178.634 1 +2897 7.47261 16.6651 225.29 1 +36772 8.88312 10.4608 180.073 1 +20176 8.43296 11.2764 206.297 1 +28144 5.68664 14.9241 181.686 1 +20174 8.72093 10.8465 208.222 1 +28143 5.21754 14.7878 180.823 1 +28148 6.85109 15.8504 183.709 1 +28158 6.84456 17.0694 178.271 1 +28146 5.8279 14.9199 183.583 1 +36773 9.03709 10.383 181.036 1 +28134 5.69196 16.1809 174.22 1 +28160 6.29365 16.3837 176.558 1 +20171 9.24487 11.4234 210.962 1 +28138 5.17647 16.4647 176.951 1 +20180 7.85511 10.6021 202.461 1 +36766 7.88236 11.5726 174.543 1 +28141 5.38133 15.8686 179.458 1 +20170 9.33774 11.4627 211.96 1 +2560 9.27336 10.1591 169.658 1 +36768 8.27373 11.2125 176.35 1 +28135 4.90507 16.3611 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9.33764 186.913 1 +2536 11.6837 10.0985 192.815 1 +20167 9.59165 12.0073 214.882 1 +36776 9.88592 10.2157 183.862 1 +20157 10.3483 11.7502 224.537 1 +64281 9.89412 15.5594 176.56 1 +2534 12.1416 9.89006 194.689 1 +64306 12.3583 14.125 199.818 1 +20163 9.77898 12.4032 218.846 1 +2553 10.6608 10.0805 176.51 1 +64294 11.3274 16.6036 189.032 1 +2549 10.774 10.0416 180.414 1 +64764 13.5383 15.7019 221.472 1 +64756 13.532 16.8451 214.091 1 +64303 12.0924 15.3735 197.3 1 +2540 11.3507 10.4848 188.909 1 +64394 12.1418 9.43434 178.364 1 +36783 9.93387 9.66207 190.595 1 +36780 9.85773 9.71309 187.61 1 +64765 13.637 15.9378 222.447 1 +64387 12.4865 9.59002 185.064 1 +64287 11.192 16.3762 182.189 1 +64274 9.53693 16.5859 170.169 1 +64759 13.6514 16.0388 216.577 1 +64325 13.8516 11.8615 204.768 1 +2544 11.547 10.6774 185.135 1 +64277 9.90859 16.245 172.761 1 +64275 9.77922 16.6014 171.135 1 +64296 11.6452 16.5627 191.005 1 +2537 11.7106 10.3638 191.856 1 +64752 13.3892 16.8973 210.989 1 +20159 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14.2325 187.912 1 +55175 22.0873 13.8145 203.454 1 +16206 22.0329 17.7878 195.672 1 +55130 23.139 16.0905 218.491 1 +85241 18.9862 9.86035 224.234 1 +68417 22.3349 17.3723 171.735 1 +18570 20.7228 9.61868 174.747 1 +55137 21.8076 15.8645 213.429 1 +55145 21.5699 14.9045 208.9 1 +16238 22.0314 14.4517 186.086 1 +55154 21.4037 15.2993 202.9 1 +55142 20.4579 15.2089 210.408 1 +55151 22.5673 15.8397 205.139 1 +73513 18.9821 14.0745 215.798 1 +16219 22.3488 11.9196 193.406 1 +55178 21.9425 11.6525 202.724 1 +55148 22.3558 15.2525 206.801 1 +50261 22.1771 13.1747 176.396 1 +16235 22.0235 12.3616 184.767 1 +73502 19.6405 16.9996 219.417 1 +73504 19.8015 17.1962 217.889 1 +16218 22.6744 11.7531 194.335 1 +55156 21.0954 14.8023 201.016 1 +55176 22.1599 13.0773 202.806 1 +50263 22.4387 12.9806 174.463 1 +55129 23.0922 15.1018 218.419 1 +55139 20.8498 16.6036 212.357 1 +16227 22.4262 10.8559 187.977 1 +55149 22.2596 14.945 205.843 1 +73505 19.0293 17.1886 217.274 1 +55153 21.2617 15.2854 203.908 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36.1614 17.3777 198.729 1 +18960 36.9187 12.0882 202.571 1 +18963 36.7622 13.4481 201.212 1 +82331 36.8457 13.3947 197.491 1 +18884 33.0391 9.59954 206.124 1 +82316 32.9808 16.4519 200.073 1 +82313 34.5201 16.7494 201.356 1 +82368 34.4257 12.4998 182.178 1 +82323 35.7475 14.5063 198.644 1 +82324 34.9175 14.3063 199.175 1 +82358 36.5978 13.9584 187.226 1 +82321 34.1333 15.0903 199.042 1 +36502 33.6087 18.3826 196.763 1 +82306 37.4981 16.2748 204.827 1 +36510 37.0845 17.0592 198.974 1 +31004 35.7482 10.094 173.833 1 +31002 36.3232 11.466 173.404 1 +82380 34.7671 17.3037 177.809 1 +82327 34.3002 12.6312 198.301 1 +82346 36.0966 16.5667 192.3 1 +82325 34.022 13.8766 199.116 1 +82329 35.2404 12.693 197.981 1 +18890 33.0235 12.708 209.367 1 +82328 34.9108 11.8261 198.321 1 +18997 35.28 15.8035 194.852 1 +82330 35.9427 13.0468 197.375 1 +82374 35.3819 14.0614 177.811 1 +18902 36.721 10.3967 212.55 1 +82359 37.0228 14.1152 186.348 1 +82343 37.227 16.9737 192.802 1 +18995 34.0083 16.9538 195.78 1 +18989 36.3592 17.1556 196.564 1 +18901 36.7033 11.1009 211.824 1 +36504 34.3992 18.2991 197.596 1 +82344 37.1621 17.5123 191.951 1 +82348 35.3541 16.1765 191.496 1 +36507 36.3785 17.8949 197.562 1 +36719 37.0274 17.045 178.873 1 +82353 35.1977 15.7482 188.573 1 +82365 35.3307 12.3972 184.611 1 +82354 34.5691 15.9487 187.828 1 +82360 37.1258 14.0913 185.362 1 +18990 36.5535 17.6545 195.706 1 +82355 35.1204 15.2492 187.385 1 +82375 35.5701 14.3333 176.867 1 +82357 35.9201 13.9938 187.944 1 +82364 36.1768 11.941 184.424 1 +82367 35.0101 12.023 182.827 1 +82379 34.7493 16.4827 178.391 1 +82370 34.9819 12.8321 180.546 1 +18993 35.0263 18.2888 194.929 1 +82332 37.4903 13.9215 196.933 1 +82377 35.6793 15.5682 177.669 1 +82335 37.054 14.2315 194.763 1 +82372 34.8688 12.7285 179.028 1 +18999 34.2318 14.3326 195.124 1 +82373 35.3271 13.5155 178.66 1 +18965 37.2878 14.5705 200.323 1 +36720 36.2034 17.4431 178.441 1 +31005 35.7957 9.55441 174.664 1 +36716 36.5881 18.7154 180.257 1 +36717 37.4563 18.2475 180.296 1 +82376 35.777 15.3021 176.691 1 +36505 35.1686 17.6652 197.417 1 +31001 37.2949 11.2849 173.258 1 +36721 36.7621 18.2191 178.276 1 +82333 36.8918 13.5574 196.202 1 +18964 37.3916 13.5805 200.427 1 +18974 41.2014 15.1047 197.247 1 +82340 38.5075 16.3447 193.473 1 +36518 39.3387 15.2035 202.31 1 +18969 40.0724 15.5653 199.646 1 +82303 38.3055 16.6979 206.691 1 +82339 37.7485 15.7824 193.223 1 +47201 40.8696 10.7611 195.121 1 +47202 39.9606 10.3413 195.329 1 +82289 41.6575 14.0416 204.573 1 +82293 41.9283 13.9276 206.406 1 +18985 38.968 18.35 196.058 1 +47190 42.2734 12.4209 197.663 1 +18987 38.1589 17.117 197.21 1 +36513 38.5427 17.4483 201.013 1 +18946 40.4352 9.56608 203.398 1 +82300 38.5706 16.6603 208.009 1 +18977 41.7471 17.3126 197.053 1 +82288 42.2336 13.3173 204.153 1 +47203 39.0563 10.4694 195.72 1 +18975 41.5546 15.9062 197.759 1 +47199 41.3027 10.8489 196.79 1 +36514 39.2921 17.4697 201.671 1 +82294 41.5572 14.8379 206.529 1 +18967 38.3263 15.1943 200.417 1 +36522 41.2358 16.2817 202.466 1 +82305 38.3518 16.7478 205.043 1 +18986 38.8638 17.6706 196.8 1 +36511 37.7743 16.7234 199.618 1 +47193 42.0344 14.6039 195.733 1 +18971 39.717 15.0393 198.152 1 +82299 39.4148 16.2837 208.415 1 +18900 37.3731 11.6774 211.328 1 +82338 38.0787 14.8349 193.546 1 +82342 38.122 17.1457 192.323 1 +36512 38.2314 17.4887 200.05 1 +51004 41.4035 15.4518 222.887 1 +51005 41.6834 14.8262 223.586 1 +18972 39.5048 15.8622 197.622 1 +51001 39.0532 13.9095 222.737 1 +47200 41.3348 10.3928 195.897 1 +47233 41.9271 9.60231 183.811 1 +82301 37.5864 16.8973 207.976 1 +82297 40.8277 15.9767 207.51 1 +82283 41.7123 11.0754 201.012 1 +36523 41.9677 16.8447 202.845 1 +18984 38.7911 18.712 196.971 1 +51007 41.0422 15.957 225.002 1 +82295 41.3718 14.4854 207.446 1 +18973 40.5034 15.7812 197.446 1 +51006 41.6203 15.5294 224.292 1 +36515 40.267 17.2917 201.811 1 +82341 38.8927 16.5127 192.563 1 +47215 38.8967 9.87339 193.589 1 +36516 40.1101 16.4787 201.253 1 +82296 41.5959 15.401 207.795 1 +47216 39.72 9.46265 193.168 1 +18970 40.3042 14.9488 198.916 1 +82302 37.7615 17.4193 207.145 1 +47198 41.6272 11.7968 196.728 1 +47205 39.3046 9.71023 197.178 1 +47191 42.2441 13.1818 197.038 1 +47204 38.7152 10.3574 196.663 1 +18956 39.3492 9.97375 202.8 1 +82337 38.4498 14.8733 194.473 1 +18957 38.5464 10.587 202.671 1 +36519 40.0458 15.176 203.005 1 +82308 37.9383 16.7762 203.726 1 +82298 39.9575 15.6376 207.87 1 +82304 38.0624 16.2102 205.852 1 +51003 40.8095 14.6365 222.921 1 +36517 39.4035 16.0993 201.865 1 +47192 42.0093 14.0253 196.544 1 +18958 38.448 11.5616 202.539 1 +18968 39.0875 15.5133 199.807 1 +51002 40.0306 14.026 222.846 1 +36521 40.9055 16.5271 203.354 1 +36520 40.1476 15.952 203.665 1 +82336 37.8622 14.5957 195.23 1 +18959 37.5292 11.3607 202.219 1 +36524 42.0865 17.6959 202.337 1 +82282 42.0796 10.2082 200.643 1 +82284 41.9563 11.4701 201.872 1 +47206 40.1335 9.42692 196.681 1 +18966 37.5358 15.2165 201.051 1 +47181 43.5923 14.6515 194.328 1 +18979 42.408 18.1236 195.456 1 +36562 45.6136 17.3253 171.436 1 +47234 42.8692 9.82146 183.666 1 +36543 44.3154 17.8314 188.868 1 +36555 45.5657 17.2243 177.863 1 +47170 44.6734 13.0326 191.025 1 +36539 44.2061 18.1186 191.919 1 +47194 42.812 13.9696 195.742 1 +18978 42.354 17.6674 196.359 1 +53424 46.7744 12.2262 210.5 1 +47195 43.346 13.153 196.047 1 +47183 44.4807 14.6333 195.929 1 +47176 44.4358 13.2863 193.841 1 +47174 45.7967 13.108 193.286 1 +36533 42.7929 18.7439 196.717 1 +82281 42.4986 10.2023 199.745 1 +53423 46.7868 13.0097 209.87 1 +47187 44.3577 11.6416 197.162 1 +36556 45.731 17.5192 176.918 1 +47182 44.1072 14.9684 195.091 1 +47158 46.6138 14.1132 188.509 1 +47154 46.679 12.1815 188.532 1 +47164 45.4493 14.0819 187.642 1 +47171 44.5378 12.7433 191.948 1 +82292 42.8942 13.7047 206.456 1 +82279 43.6481 10.1752 199.803 1 +47173 45.6738 12.2815 192.708 1 +36554 45.6762 17.2905 178.835 1 +47156 46.6034 12.9606 187.482 1 +82280 43.1263 11.0053 199.576 1 +36547 45.4418 18.3985 185.254 1 +47163 45.9809 14.0233 186.769 1 +47180 42.8999 14.306 193.685 1 +47178 44.1866 13.9243 192.352 1 +36560 45.6191 17.6219 173.314 1 +53426 45.6129 11.4121 210.809 1 +47166 45.6639 13.4642 188.897 1 +82278 43.9065 10.0495 198.835 1 +47167 44.9874 13.8769 189.494 1 +36550 44.947 18.2168 182.48 1 +53427 45.5482 10.5687 211.362 1 +36528 44.0705 17.8788 201.074 1 +82277 44.7793 9.59427 198.797 1 +47155 46.2356 12.0272 187.653 1 +47177 44.8585 13.513 192.977 1 +47175 45.3796 13.5349 194.11 1 +36541 44.5378 18.5469 190.008 1 +36538 44.2987 18.2987 192.913 1 +36557 46.0099 17.0657 176.066 1 +47189 43.0146 12.4889 198.315 1 +47188 43.5613 12.0369 197.607 1 +36526 43.5069 18.2521 202.399 1 +36537 44.2308 18.0562 193.884 1 +47186 44.7 12.2595 196.468 1 +47235 43.1446 10.2674 182.804 1 +47185 44.8758 13.2087 196.374 1 +36559 45.942 17.8354 174.224 1 +47184 45.2904 14.0799 196.166 1 +82285 42.3647 12.0425 202.559 1 +47172 45.4591 13.1069 192.169 1 +36548 45.2329 18.5384 184.298 1 +36552 45.4787 17.9923 180.677 1 +36542 43.8302 17.9211 189.737 1 +47169 44.6215 12.7681 190.059 1 +53425 46.5899 11.2392 210.755 1 +36549 45.3876 18.3331 183.343 1 +36558 45.9031 17.3496 175.117 1 +47168 44.0725 13.5519 189.787 1 +47179 43.5994 14.4572 192.971 1 +36551 45.3921 18.3713 181.614 1 +36530 43.3806 18.4845 199.362 1 +47196 43.0251 12.2285 196.001 1 +53428 46.2015 9.87243 211.091 1 +47160 46.5631 15.3709 187.714 1 +36544 44.2154 17.7401 187.864 1 +36529 43.9686 18.0908 200.084 1 +36564 46.1555 17.7112 169.607 1 +36546 45.0023 17.9687 186.049 1 +47161 45.6918 15.191 187.24 1 +36563 46.0672 17.6255 170.618 1 +47159 46.3987 15.1014 188.684 1 +47162 45.7002 14.8261 186.291 1 +82286 43.1094 12.4747 203.097 1 +47165 44.9763 13.3859 188.178 1 +36527 44.0642 17.4931 202 1 +36540 44.3666 18.3045 190.964 1 +82287 42.3575 12.4215 203.744 1 +36525 42.6209 18.4389 201.967 1 +36561 45.285 17.4174 172.402 1 +36545 44.7008 17.7099 186.973 1 +82290 42.4165 14.106 205.227 1 +36553 45.4042 17.6863 179.71 1 +82291 43.2586 13.7153 205.522 1 +18976 42.2094 16.652 197.626 1 +47197 42.1337 11.8025 195.878 1 +53168 51.1147 11.0045 215.951 1 +53164 50.5581 12.5578 218.442 1 +53407 49.887 13.4049 202.722 1 +53390 50.238 17.3961 201.877 1 +53419 48.7424 11.7851 210.665 1 +77511 47.1681 17.2334 178.78 1 +53395 51.0399 15.6988 203.632 1 +53172 51.5059 9.81002 212.606 1 +53170 51.0796 9.8595 214.456 1 +47152 47.7827 12.2438 187.989 1 +53416 49.3828 11.0359 208.168 1 +53156 50.7979 14.2217 223.717 1 +53391 51.0731 16.987 202.228 1 +53166 51.1289 11.8701 216.655 1 +53422 47.7697 12.9732 209.855 1 +47146 47.8497 12.4042 184.688 1 +53404 49.6402 14.7956 204.301 1 +53414 48.8976 12.6745 207.322 1 +19095 50.8875 13.7042 188.118 1 +77501 48.4248 17.343 180.838 1 +77502 47.7182 16.7214 180.541 1 +77514 49.0783 17.7282 176.699 1 +77507 47.485 17.4007 182.406 1 +53387 50.3051 18.5197 202.699 1 +47148 48.3005 13.9569 185.706 1 +19094 51.2953 14.5303 188.536 1 +47144 48.3214 11.0376 183.435 1 +77516 47.6633 18.3052 175.96 1 +53167 51.1679 11.9781 215.679 1 +53160 51.0664 14.2069 220.927 1 +53406 50.1646 14.3625 202.825 1 +47149 49.0061 13.4453 186.181 1 +53413 49.7732 12.2019 207.348 1 +53394 51.2085 16.6547 203.353 1 +53159 50.8768 13.8296 221.841 1 +53396 51.3673 16.2762 204.399 1 +53388 49.524 17.9473 202.853 1 +53155 50.5117 14.3779 224.689 1 +53163 51.2067 13.0881 219.03 1 +77509 47.051 17.9763 180.53 1 +53389 49.4803 17.0405 202.419 1 +53157 50.6286 13.2261 223.712 1 +53165 50.7693 12.2762 217.514 1 +53401 49.8134 15.6535 206.172 1 +53405 50.1283 14.1274 203.791 1 +77503 47.7498 15.7266 180.297 1 +47143 48.7857 10.3767 182.896 1 +53415 48.9231 11.6711 207.537 1 +77506 47.3327 16.6412 181.775 1 +53158 50.765 13.4123 222.76 1 +53420 47.9502 12.3361 210.828 1 +77512 47.6388 17.2505 177.886 1 +53418 49.3804 11.7538 209.88 1 +53400 50.222 16.4007 206.7 1 +53417 49.3392 11.0436 209.182 1 +47142 48.4761 10.1652 181.946 1 +47150 48.8885 13.492 187.183 1 +77513 48.4986 17.2671 177.4 1 +53412 50.3514 12.2102 206.514 1 +53408 49.5467 13.1277 203.625 1 +53411 50.1215 13.0901 206.123 1 +53398 50.3546 17.3129 205.566 1 +53397 50.9897 17.1051 204.8 1 +53402 49.1191 15.9877 205.502 1 +53410 49.8503 13.7088 205.373 1 +47157 47.076 13.8333 187.657 1 +53171 51.099 9.64771 213.489 1 +53399 50.2366 17.3727 206.555 1 +53409 49.8086 13.1235 204.588 1 +77515 48.1977 17.5131 176.29 1 +77508 47.2856 17.6438 181.433 1 +53403 49.8309 15.4049 205.089 1 +53421 47.595 13.2831 210.78 1 +47153 47.3717 11.4507 188.437 1 +47147 48.1209 13.0283 185.432 1 +47151 48.2872 13.1227 187.891 1 +77504 46.9583 15.9129 180.923 1 +47145 48.3351 11.7354 184.123 1 +77510 47.4057 17.4367 179.766 1 +53161 51.3249 13.283 220.666 1 +19093 51.361 15.5302 188.357 1 +77517 47.4464 18.8019 175.12 1 +53169 51.2859 10.6065 215.064 1 +53162 51.6552 12.7701 219.862 1 +77505 46.8234 15.8155 181.911 1 +19084 51.4138 17.9102 188.091 1 +67030 55.634 12.1474 177.538 1 +35179 52.892 17.0824 217.807 1 +19102 52.4108 10.7653 183.525 1 +67017 54.2157 11.0939 189.62 1 +67018 54.5521 11.016 188.681 1 +67026 54.9958 11.2262 181.121 1 +67024 55.2206 11.2966 182.981 1 +67011 54.1421 12.2105 194.943 1 +35172 52.287 16.1994 223.204 1 +67029 55.3368 11.7551 178.393 1 +35180 53.3428 16.3844 217.243 1 +19087 53.1954 18.6322 188.261 1 +1511 54.8375 12.9334 201.833 1 +19107 52.1555 9.93824 178.794 1 +35184 54.4536 18.364 215.081 1 +67025 55.4865 11.2109 182.002 1 +67019 54.6452 11.205 187.699 1 +1516 56.1145 11.4242 202.314 1 +1513 55.4572 12.7976 200.897 1 +35178 52.7341 17.1803 218.783 1 +19109 52.6351 10.245 176.925 1 +67016 54.2931 11.7922 190.34 1 +19089 53.0248 17.1082 187.535 1 +19106 51.7754 10.1324 179.706 1 +67021 54.1887 11.2547 185.745 1 +19096 51.6603 14.089 187.63 1 +35187 55.3166 18.0073 213.574 1 +1503 55.5334 15.8809 199.816 1 +35174 53.6073 16.6202 222.17 1 +19103 52.2085 10.5626 182.574 1 +1507 53.8576 15.4458 202.879 1 +35170 52.1546 16.1444 225.119 1 +19101 52.058 10.872 184.432 1 +1505 54.2359 15.888 201.005 1 +53180 53.3788 9.63153 205.704 1 +67008 55.3898 12.1966 197.133 1 +67013 54.401 11.5053 193.201 1 +67020 54.3591 11.1169 186.752 1 +67012 53.993 11.9656 193.992 1 +19097 52.1056 13.7221 186.842 1 +19112 53.2437 10.3513 173.965 1 +35173 52.7652 16.0946 222.324 1 +1514 55.299 11.9946 201.477 1 +67031 55.894 12.0565 176.566 1 +35171 52.1116 16.4346 224.171 1 +1508 53.636 14.7883 203.628 1 +1506 54.2379 15.6363 201.982 1 +1504 54.5743 15.6931 200.08 1 +19085 52.0006 18.5556 188.564 1 +1521 56.0105 9.65642 204.33 1 +67022 54.5432 11.2487 184.816 1 +35177 53.4597 17.1292 219.452 1 +19099 52.0711 12.3015 185.777 1 +19114 53.5703 10.3073 172.023 1 +67023 55.1029 11.2311 183.968 1 +19105 52.0931 10.4655 180.619 1 +19091 52.814 15.7648 187.931 1 +19108 52.5446 9.91782 177.869 1 +1509 54.2379 14.0185 203.316 1 +35175 53.4562 16.9327 221.225 1 +35181 54.0735 16.8815 216.8 1 +35176 53.4202 16.5642 220.296 1 +53393 51.9592 16.2713 202.819 1 +1512 55.5032 13.6047 201.511 1 +19098 52.2931 12.8009 186.604 1 +67015 54.3267 11.8697 191.337 1 +67007 56.0476 11.4535 197.306 1 +19092 52.0512 16.268 188.295 1 +67010 54.0591 11.7372 195.805 1 +35186 54.7258 17.2623 213.846 1 +35182 54.1744 17.2693 215.89 1 +35185 54.4386 17.4007 214.787 1 +67028 54.7455 11.8472 179.19 1 +67009 54.616 12.026 196.558 1 +67014 54.0984 11.792 192.301 1 +19090 53.5671 16.425 188.024 1 +1510 54.2735 13.517 202.431 1 +19088 53.3192 18.0532 187.457 1 +19110 52.7089 10.3271 175.911 1 +67027 54.7853 11.5522 180.176 1 +19104 51.9869 10.4213 181.607 1 +53174 52.5906 9.47118 210.99 1 +19113 53.3173 10.22 172.994 1 +35188 54.6526 18.432 212.936 1 +35183 53.9684 18.2653 215.954 1 +19111 52.9103 10.3568 174.917 1 +53173 52.1432 9.69947 211.876 1 +19115 53.9095 9.77653 171.218 1 +19100 51.8765 11.6714 184.996 1 +19083 52.0637 18.5254 187.615 1 +19116 54.1486 9.80385 170.239 1 +19117 54.4861 9.25659 169.453 1 +1515 56.071 12.3721 201.997 1 +53392 51.4559 16.0998 201.988 1 +1517 56.987 11.2284 201.905 1 +79100 60.4779 12.0055 225.126 1 +35380 59.6961 17.92 191.805 1 +35367 60.069 17.6974 181.518 1 +35492 57.7354 11.5595 170.246 1 +67037 56.8643 13.3319 171.147 1 +35498 58.2488 11.9229 173.901 1 +35415 60.5285 9.67358 181.45 1 +21805 57.4301 16.8619 189.762 1 +35414 60.305 10.025 180.519 1 +35376 59.6676 17.1453 188.477 1 +35385 58.157 16.3675 194.398 1 +35419 59.5196 10.0603 184.523 1 +21800 56.7462 15.9478 194.543 1 +21790 56.9836 14.1436 204.253 1 +79101 60.5392 12.2181 224.133 1 +83698 59.9198 11.2165 175.695 1 +21777 56.7859 12.9256 216.94 1 +69121 57.1526 18.776 220.577 1 +67004 57.8274 11.3728 197.983 1 +21793 57.0712 14.5092 201.289 1 +35381 58.9967 17.2162 191.974 1 +21776 56.6783 12.6128 217.884 1 +35497 58.9738 11.396 174.323 1 +35391 56.4694 12.2549 195.271 1 +35452 60.9907 14.9628 186.495 1 +83694 59.9717 11.9941 172.08 1 +21770 57.1627 11.5951 223.662 1 +35462 60.3734 13.5931 180.709 1 +35374 59.6867 17.2187 187.125 1 +35352 61.0343 16.5869 169.272 1 +35378 59.1558 17.6246 190.197 1 +21825 60.4118 18.4603 170.15 1 +21818 59.6206 17.8935 176.966 1 +35395 57.1661 10.4513 192.017 1 +21813 58.481 17.7449 181.882 1 +67001 57.624 11.1576 199.228 1 +35454 59.6846 14.7553 185.623 1 +83700 59.3388 10.6528 176.928 1 +21789 57.0729 14.1156 205.268 1 +21791 57.0043 14.1168 203.257 1 +35431 58.2736 13.2266 192.279 1 +3503 60.1316 18.5004 225.07 1 +35455 59.6179 13.7498 185.512 1 +35491 58.0213 12.3235 169.698 1 +35500 58.0671 12.8968 173.833 1 +35490 58.5763 11.4703 169.688 1 +21821 60.0535 18.0219 174.05 1 +67032 56.4074 12.5903 175.86 1 +83695 59.9151 11.2261 172.738 1 +35372 59.7765 18.0672 185.644 1 +21787 56.8574 14.1045 207.242 1 +21822 60.1469 18.3291 173.1 1 +35377 59.6997 17.5945 189.37 1 +21784 56.8278 13.4531 210.17 1 +35375 59.3331 16.5078 187.767 1 +35396 57.6083 9.63253 191.693 1 +21775 56.4245 12.3826 218.833 1 +67036 56.7571 13.2575 172.154 1 +35493 58.2374 11.0657 170.947 1 +35423 60.3959 11.4557 187.667 1 +83696 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1 +21798 56.9224 15.4818 196.484 1 +21809 57.9458 17.4862 185.856 1 +35495 57.942 11.0594 172.763 1 +21810 58.0073 17.4456 184.846 1 +35371 59.6422 18.3746 184.709 1 +79103 60.8993 12.3718 222.175 1 +35453 60.5125 15.2859 185.669 1 +35426 60.5457 11.6429 190.298 1 +35463 59.949 14.5089 180.63 1 +21820 59.8925 17.7357 174.987 1 +35470 60.8195 12.5583 176.786 1 +21788 56.9118 14.0996 206.235 1 +21769 57.0186 11.2858 224.61 1 +79106 60.7376 12.5878 219.154 1 +67038 57.291 12.9378 170.338 1 +79102 60.8417 12.1206 223.162 1 +35489 58.7146 10.6153 169.161 1 +79105 60.7026 12.5186 220.168 1 +35451 60.6821 15.816 186.875 1 +67034 56.6132 12.6067 173.977 1 +35420 59.696 9.99457 185.5 1 +1502 56.2798 16.5495 199.753 1 +35434 59.6766 13.4402 193.713 1 +79109 60.7951 12.6606 216.169 1 +83693 60.0883 11.5209 171.161 1 +35424 60.3841 11.5447 188.669 1 +21823 60.4622 18.3207 172.143 1 +79108 60.6123 12.6413 217.17 1 +67035 56.8302 13.1999 173.158 1 +83703 58.7801 9.72267 179.128 1 +35479 60.2399 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15.632 196.779 1 +79196 62.9372 16.1464 194.097 1 +79140 63.7353 14.0389 185.631 1 +79179 64.6272 13.6476 180.103 1 +79149 63.0714 15.4715 177.031 1 +21614 62.8339 9.73206 195.725 1 +21611 62.8235 9.99835 198.688 1 +35438 61.8145 15.287 193.404 1 +79224 65.2756 16.0828 218.103 1 +79232 65.2921 17.3691 224.998 1 +79130 63.0454 12.9175 195.403 1 +35436 61.2745 13.5944 193.577 1 +21618 63.0931 9.38806 191.772 1 +35440 61.6129 16.1427 191.95 1 +21615 62.8381 9.75114 194.7 1 +79226 65.2349 16.6899 219.951 1 +79187 64.7368 15.7272 186.291 1 +79213 62.8872 16.0034 208.904 1 +79123 62.5946 12.4898 202.283 1 +79191 64.5568 15.2344 190.003 1 +7777 65.2878 9.88659 212.921 1 +79206 63.6027 15.1298 202.633 1 +79127 62.7993 12.5355 198.353 1 +21595 62.9515 10.9911 214.485 1 +21592 63.0638 11.3701 217.433 1 +35448 62.3115 16.4736 188.364 1 +85665 62.7102 10.3983 179.021 1 +79177 64.5045 13.8019 178.214 1 +35364 61.0865 17.6518 179.471 1 +79115 61.6758 12.4786 210.154 1 +7547 61.4486 18.0406 215.258 1 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190.838 1 +79151 63.4209 15.3035 175.119 1 +21620 63.5078 9.61136 189.823 1 +79125 62.4138 12.3234 200.301 1 +35446 63.0704 17.0609 189.08 1 +35358 61.5464 17.0058 174.582 1 +35363 61.1315 16.8574 178.854 1 +79190 64.8132 15.4086 189.062 1 +79143 63.4134 14.8728 182.784 1 +79144 63.7319 14.9167 181.833 1 +79134 63.7103 12.93 191.426 1 +85673 64.0429 11.3224 171.352 1 +79128 63.0005 12.66 197.368 1 +35437 61.7197 14.3443 193.095 1 +35445 62.398 16.7998 189.765 1 +21616 63.1374 9.68251 193.728 1 +79222 64.4519 15.8257 216.452 1 +7550 62.4819 18.2432 212.538 1 +85655 61.8243 9.58166 188.484 1 +21612 63.0343 9.84079 197.709 1 +79114 61.596 12.6126 211.158 1 +21596 62.9399 10.8705 213.458 1 +83554 62.8635 17.5868 172.229 1 +79193 64.29 15.6613 191.925 1 +79228 65.5149 16.8009 221.382 1 +79146 63.7925 15.2349 179.909 1 +35439 61.9365 15.3004 192.412 1 +79155 62.8973 15.2001 171.453 1 +21587 62.9104 11.5337 222.384 1 +7551 62.682 18.8277 211.743 1 +35471 61.3992 11.885 176.299 1 +79133 63.5982 12.8461 192.415 1 +35449 62.2284 15.6149 187.913 1 +85672 64.0139 11.3114 172.34 1 +79214 63.6432 16.1707 209.552 1 +21586 62.777 11.5491 223.385 1 +21593 62.8538 11.2435 216.455 1 +83557 63.2458 16.5075 169.935 1 +85674 63.7493 11.0048 170.419 1 +21585 62.6842 11.6157 224.378 1 +79145 64.0042 14.9413 180.845 1 +79216 63.1124 16.3184 211.441 1 +21598 62.8547 10.8745 211.477 1 +79195 63.6424 15.6078 193.656 1 +79141 63.6215 14.3785 184.698 1 +21597 62.8165 10.8118 212.466 1 +21606 63.2854 10.5189 203.655 1 +7768 65.3231 11.3506 221.188 1 +21607 63.117 10.3546 202.672 1 +21601 62.989 10.6242 208.564 1 +85668 63.4388 10.7785 176.166 1 +79119 62.3074 12.4868 206.176 1 +79117 61.9122 12.3208 208.146 1 +79170 64.8622 14.2282 172.788 1 +83558 62.8215 16.1091 169.114 1 +35473 61.7644 10.6668 176.074 1 +85670 63.8477 11.084 174.313 1 +79156 63.5277 14.989 170.727 1 +35443 62.2957 15.586 190.212 1 +83555 63.3754 16.9679 171.616 1 +79211 63.1021 15.5473 207.067 1 +79209 63.181 15.1992 205.178 1 +21599 62.8266 10.739 210.466 1 +21602 63.1837 10.5536 207.565 1 +21627 63.792 9.73465 182.777 1 +85666 62.8702 10.212 178.05 1 +79136 63.9795 13.0845 189.456 1 +79118 62.1812 12.5136 207.182 1 +21609 62.9076 10.1954 200.692 1 +79208 63.4935 14.7903 204.323 1 +21605 63.2602 10.4292 204.659 1 +79203 62.7628 15.3846 200.176 1 +21613 63.0494 9.70705 196.719 1 +35353 61.5593 16.1936 170.03 1 +21623 63.3791 9.62391 186.823 1 +85664 62.784 10.2549 180.034 1 +79152 62.8053 15.4593 174.376 1 +79227 65.6149 17.3629 220.565 1 +79194 64.2408 15.4704 192.902 1 +7549 62.1528 17.9893 213.454 1 +79225 65.3374 16.1467 219.092 1 +83556 63.3745 16.2802 170.899 1 +79205 62.8785 15.2533 202.002 1 +79147 63.395 15.23 178.976 1 +79176 64.865 14.5968 177.702 1 +79148 63.2803 15.2459 177.967 1 +21617 63.1727 9.75116 192.7 1 +35359 61.1491 17.2046 175.447 1 +79180 65.1927 14.1638 180.779 1 +79171 64.7067 14.8105 173.579 1 +79189 65.1881 15.4607 188.116 1 +85662 62.7047 10.239 181.977 1 +79150 63.5125 15.3794 176.107 1 +85657 62.1113 9.43058 186.561 1 +7766 65.4652 10.83 223.124 1 +79181 65.2023 14.9145 181.394 1 +79169 65.1731 13.8432 171.953 1 +35474 61.8515 10.7131 175.072 1 +35357 61.772 17.0005 173.608 1 +83553 62.9948 18.5717 172.298 1 +35360 61.1953 17.8872 176.204 1 +35475 62.0866 9.944 174.468 1 +7546 62.3434 18.4111 215.519 1 +79175 65.2765 15.1067 176.915 1 +7775 65.5264 9.96391 214.919 1 +7767 65.3941 11.0025 222.136 1 +35361 61.2254 17.6605 177.182 1 +7552 62.3714 18.7865 210.795 1 +79168 64.9768 13.9188 170.958 1 +7769 65.5248 10.8018 220.365 1 +7771 65.5341 10.3374 218.444 1 +21628 63.7431 9.41676 181.817 1 +79230 65.7384 16.7859 223.311 1 +79186 65.4712 15.8275 185.581 1 +57773 70.2472 11.2242 176.033 1 +7822 68.2325 10.2962 170.865 1 +49515 67.5736 12.0015 198.596 1 +49512 68.5046 11.5019 200.038 1 +49516 67.1475 12.1699 197.681 1 +49531 68.1558 10.8756 185.136 1 +49529 68.2119 11.2288 186.936 1 +49506 70.3914 12.3665 199.248 1 +57784 69.9235 15.4289 183.256 1 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194.97 1 +49542 69.5242 10.2031 174.761 1 +7805 66.2416 9.75943 186.951 1 +49540 68.8609 10.3639 176.613 1 +7772 66.0028 10.4596 217.56 1 +57791 69.97 15.7073 188.224 1 +7624 66.1992 10.6445 170.701 1 +49538 68.6567 10.1759 178.608 1 +57778 69.4139 13.3092 179.68 1 +57796 69.9917 17.1569 192.353 1 +57801 69.9815 17.297 196.866 1 +7816 67.4005 10.4764 176.536 1 +79183 65.8287 15.905 183.001 1 +49539 68.7721 10.3251 177.598 1 +7819 68.2297 10.7128 173.774 1 +57795 70.3548 16.3886 191.777 1 +57797 70.0538 17.1861 193.362 1 +7817 67.5763 10.6994 175.581 1 +7818 68.0399 10.9235 174.723 1 +49546 70.1979 11.0753 171.165 1 +7764 65.8976 11.1629 224.871 1 +7778 65.989 9.97427 212.166 1 +57775 70.2581 12.2174 177.672 1 +79184 66.1148 16.2972 183.866 1 +49547 70.0842 10.9174 170.187 1 +49544 70.1902 11.1186 173.113 1 +57776 70.2524 12.3282 178.68 1 +7824 68.901 10.3339 169.148 1 +79167 65.8421 14.2918 170.534 1 +7823 68.9441 10.4613 170.149 1 +7806 66.215 9.70557 185.945 1 +7807 65.9619 9.48298 185.002 1 +7779 65.7172 9.57323 211.271 1 +7622 66.8496 12.0801 169.862 1 +79166 65.7579 14.6785 169.62 1 +57803 70.5182 18.1484 198.564 1 +3298 71.4069 10.7152 171.658 1 +49502 71.8016 13.871 196.932 1 +3299 71.2756 10.16 172.483 1 +49504 71.3133 12.8661 197.967 1 +49505 70.4443 12.4902 198.285 1 +49503 71.3589 12.962 196.973 1 +3300 71.5293 9.70282 173.346 1 +49501 71.2881 14.4161 197.538 1 +57787 70.7789 16.81 184.651 1 +57793 70.5139 15.8077 189.92 1 +57771 70.6394 10.5031 174.413 1 +57772 70.7659 11.1616 175.173 1 +3296 71.5716 11.0862 169.811 1 +57774 70.3729 11.5401 176.951 1 +57788 70.3652 16.1443 185.285 1 +3297 71.7835 10.9196 170.768 1 +57804 70.4905 18.314 199.564 1 +57770 70.4326 9.85013 173.668 1 +57806 70.8551 18.5438 201.394 1 +3301 71.3883 9.47865 174.326 1 +57807 71.0746 18.5663 202.405 1 +3302 71.2576 9.75474 175.275 1 +57792 70.573 15.4476 188.987 1 +49548 70.5831 10.5137 169.398 1 +49545 70.3382 11.0358 172.143 1 +14233 8.38672 25.9255 209.024 1 +14229 6.26174 27.1543 206.659 1 +14225 5.73063 27.5369 204.148 1 +14235 8.36181 24.7534 210.534 1 +14226 4.86558 27.3117 204.569 1 +14230 6.62883 26.9609 207.559 1 +14234 8.70621 25.3376 209.781 1 +14228 6.31089 27.3288 205.684 1 +14232 7.94148 26.6403 208.479 1 +14227 5.33349 27.4785 205.435 1 +14231 7.05748 26.314 208.184 1 +14236 9.16974 24.6961 211.117 1 +60094 10.6121 19.4227 219.357 1 +14246 10.8347 23.1508 206.258 1 +14242 9.69222 24.7192 207.734 1 +54813 12.0829 27.5207 184.713 1 +54844 13.5924 26.4574 215.991 1 +60058 10.1098 28.1266 189.444 1 +14241 9.9597 25.1559 208.605 1 +60095 10.4985 19.2032 220.356 1 +60100 11.9274 19.7695 224.957 1 +60068 9.828 21.5761 194.719 1 +52840 13.2068 27.1298 172.524 1 +54840 13.0532 26.415 211.958 1 +52837 13.3822 27.7318 169.862 1 +98479 14.0596 23.7605 203.394 1 +54816 12.2997 26.8189 187.65 1 +14244 11.2316 24.1766 207.066 1 +54828 12.6009 26.3731 199.775 1 +54827 12.6664 26.449 198.762 1 +54819 12.155 26.795 190.719 1 +54826 12.5901 26.3029 197.743 1 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203.843 1 +60071 9.8476 20.4654 197.421 1 +52838 13.6927 27.3945 170.728 1 +60088 10.6417 20.0715 213.526 1 +98482 13.2537 23.5583 205.976 1 +60081 10.3968 19.8378 206.885 1 +54809 11.7377 27.6072 180.7 1 +54798 9.93824 27.1017 169.869 1 +60087 10.5108 20.0024 212.54 1 +98475 13.9397 22.4101 201.292 1 +60097 10.8977 19.5766 222.198 1 +54838 12.9362 26.3944 209.937 1 +54846 13.8659 26.4112 218.024 1 +54821 12.3022 26.5614 192.704 1 +60084 10.4345 20.0669 209.733 1 +54825 12.5364 26.4248 196.753 1 +98478 13.3776 23.5833 202.634 1 +14237 9.50909 24.0063 210.512 1 +54831 12.8133 26.3067 202.808 1 +60085 10.0543 19.8652 210.66 1 +60064 10.513 23.7938 191.699 1 +54804 10.7057 27.438 175.735 1 +54829 12.5645 26.3342 200.78 1 +98477 13.0719 23.0304 201.878 1 +60060 10.4348 26.3905 189.109 1 +54852 13.9279 26.204 224.057 1 +98484 13.7248 23.483 206.975 1 +60082 10.1678 19.7188 207.839 1 +60099 11.6428 19.5502 224.036 1 +54806 11.1078 27.508 177.736 1 +54845 13.7005 26.4264 217.006 1 +60066 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193.709 1 +98485 13.6537 23.1428 207.911 1 +54807 11.4189 27.6464 178.698 1 +54839 13.1199 26.3563 210.944 1 +60089 10.8798 19.8066 214.472 1 +60061 10.2283 25.7262 189.833 1 +14249 10.3136 22.086 208.508 1 +60083 10.4336 19.7145 208.78 1 +60077 9.96353 20.3176 203.073 1 +60072 9.83483 20.2856 198.428 1 +60079 9.97469 20.1672 204.996 1 +60070 9.52734 20.8063 196.513 1 +60074 9.9025 20.6451 200.339 1 +54848 13.6617 26.5728 220.05 1 +60080 10.115 19.8114 205.912 1 +52841 13.3337 27.2849 173.503 1 +54800 10.1767 27.3119 171.776 1 +54851 13.8799 26.206 223.02 1 +52851 13.4814 26.3788 182.636 1 +60069 9.72365 21.3324 195.673 1 +54849 13.7214 26.4466 221.024 1 +52853 14.0086 25.7138 184.263 1 +60076 9.77082 20.7209 202.179 1 +54853 13.8638 26.357 225.068 1 +60073 9.63118 20.3553 199.424 1 +98496 15.9708 25.5151 213.895 1 +98493 14.5434 24.7629 212.31 1 +52883 16.7471 25.7865 209.504 1 +98489 14.4916 24.9794 210.042 1 +52863 15.8605 24.9188 193.444 1 +52870 17.0669 24.8798 200.103 1 +55042 18.1829 21.8197 183.993 1 +55040 17.7129 21.5345 182.118 1 +52845 14.6474 27.4362 177.075 1 +98454 16.8896 21.4314 220.081 1 +52882 17.4028 25.3639 208.905 1 +98460 16.3851 21.4973 214.312 1 +52874 18.4352 24.2656 203.294 1 +98497 15.5786 26.0945 214.593 1 +98469 15.9798 23.187 206.141 1 +84530 16.1611 25.1838 176.136 1 +52846 14.3562 27.4021 178.006 1 +98449 17.1806 21.2379 224.795 1 +98471 15.4581 23.8425 204.382 1 +98483 14.2305 23.459 206.107 1 +52885 15.7661 26.7667 209.764 1 +98494 15.509 24.5213 212.311 1 +98456 17.1153 21.7462 218.086 1 +98495 15.5934 24.8499 213.262 1 +55061 17.8655 25.5531 184.525 1 +98452 17.2908 21.0648 221.932 1 +84550 17.7691 25.7543 195.273 1 +52858 14.7989 25.8841 188.958 1 +98473 14.9145 23.202 202.823 1 +84546 17.1164 25.9525 191.415 1 +98458 16.8218 21.3061 216.25 1 +52884 16.4396 26.6565 209.081 1 +98498 15.7199 26.8971 215.172 1 +84540 16.6212 25.1869 185.68 1 +55041 18.05 21.8369 183.007 1 +52869 16.6799 25.0133 199.189 1 +98461 16.3004 21.7128 213.309 1 +84526 15.1582 25.2485 172.508 1 +84533 16.089 25.3865 179.122 1 +98453 16.9281 21.0054 221.008 1 +98464 15.719 21.6351 210.413 1 +98466 15.5982 22.1255 208.779 1 +98451 17.4993 21.2248 222.893 1 +55026 15.772 18.9156 169.87 1 +52854 14.155 25.3093 185.177 1 +98459 16.7045 21.5832 215.267 1 +84553 18.3761 26.1172 198.048 1 +52886 15.0931 27.3553 210.197 1 +98491 14.4033 23.6292 211.261 1 +55063 18.4894 26.4136 186.056 1 +55031 16.7883 19.5654 174.091 1 +98487 14.4968 23.7414 209.437 1 +52861 15.1547 25.4244 191.853 1 +52864 16.0226 25.2096 194.378 1 +98450 17.6556 21.2665 223.88 1 +52862 15.5261 25.5885 192.798 1 +98457 16.8064 21.2415 217.249 1 +55030 16.2442 19.5142 173.263 1 +98488 15.1942 24.3963 209.711 1 +98470 15.9647 23.6293 205.249 1 +84529 15.5544 25.4236 175.379 1 +52847 14.171 26.9459 178.876 1 +52872 17.222 24.1729 201.767 1 +98455 16.9857 21.5798 219.061 1 +52871 17.5136 24.7224 200.979 1 +84548 17.8608 25.7091 193.245 1 +55064 18.1148 26.3621 186.954 1 +84524 14.7329 24.9887 170.569 1 +98462 16.2353 21.9509 212.335 1 +84527 15.0712 25.4384 173.492 1 +84547 17.3496 25.6762 192.38 1 +52887 15.7101 27.9123 209.667 1 +55065 17.9917 26.8864 187.817 1 +55069 18.4099 27.737 191.42 1 +98463 15.9427 21.7074 211.397 1 +52873 17.6824 24.3849 202.612 1 +55033 16.9848 19.1112 175.946 1 +55066 18.4027 27.5307 188.497 1 +52868 16.6658 25.1009 198.209 1 +98465 15.4207 21.4377 209.489 1 +84545 17.3177 25.8491 190.423 1 +98467 15.5004 22.4571 207.83 1 +52856 14.2076 25.7387 187.086 1 +52875 18.2294 24.335 204.274 1 +52843 14.3293 27.0102 175.168 1 +55039 17.4983 21.1542 181.224 1 +55036 16.9779 20.0908 178.648 1 +84541 16.7007 25.1898 186.683 1 +84538 16.2569 25.1644 183.694 1 +52860 15.1196 25.5161 190.876 1 +52844 14.4289 27.1515 176.163 1 +98468 15.9089 22.6153 206.934 1 +52866 16.6651 24.8734 196.218 1 +55057 17.4132 26.0958 182.418 1 +52867 16.7046 24.8371 197.227 1 +84549 17.77 25.6829 194.253 1 +55067 18.2542 27.681 189.487 1 +55038 17.4417 20.7262 180.323 1 +55059 17.2284 25.7878 183.375 1 +84537 15.9415 25.2205 182.747 1 +52881 18.3328 25.5662 209.208 1 +52865 16.2789 24.9064 195.281 1 +98499 15.7333 27.8167 215.592 1 +84528 15.1313 25.3557 174.486 1 +84525 14.9102 25.1013 171.563 1 +84542 16.7916 25.4545 187.659 1 +52859 14.8272 25.689 189.949 1 +84544 17.0676 26.1777 189.524 1 +98472 15.1533 23.9465 203.446 1 +84554 18.3189 26.167 199.035 1 +52888 16.4563 28.0233 209.026 1 +52857 14.662 25.7013 188.003 1 +55028 15.4866 18.941 171.69 1 +55035 17.0461 19.8599 177.648 1 +98486 14.3936 23.2398 208.571 1 +84543 16.9201 25.9064 188.553 1 +84535 16.0942 25.8358 180.901 1 +55029 16.2096 19.3756 172.281 1 +55062 18.5785 25.8967 185.191 1 +84534 16.4435 25.4783 180.062 1 +98474 14.4945 22.8698 201.985 1 +84552 18.0947 26.3143 197.096 1 +98492 14.4684 23.7736 212.278 1 +84539 16.5208 25.241 184.66 1 +84536 16.2464 25.4928 181.839 1 +55037 16.8098 20.4467 179.581 1 +55058 16.9535 25.2567 182.609 1 +55060 18.1968 25.625 183.598 1 +84532 16.1774 25.3407 178.131 1 +84531 16.2469 25.388 177.112 1 +84551 18.0694 25.9319 196.192 1 +55034 16.6215 19.6288 176.743 1 +55068 18.2792 27.4777 190.453 1 +55056 17.7785 27.0002 182.659 1 +55032 16.5707 19.3643 175.049 1 +98490 14.2296 24.5297 210.894 1 +52855 14.1472 25.4313 186.162 1 +84523 14.8694 25.2033 169.585 1 +55099 23.1029 26.5158 218.111 1 +55070 19.0574 27.5491 192.161 1 +55049 20.0499 26.121 186.036 1 +68451 23.4031 21.0338 178.839 1 +16186 23.3512 24.3916 183.121 1 +55083 20.7976 27.3636 204.275 1 +16204 21.8737 19.0621 194.395 1 +55098 23.132 27.0999 217.274 1 +16171 20.7278 26.0615 171.104 1 +16178 22.3235 24.638 176.545 1 +16179 23.1003 24.7833 177.168 1 +16177 22.0574 25.1141 175.713 1 +84567 20.895 25.173 211.48 1 +55096 22.903 27.1755 215.343 1 +84580 22.3451 25.9472 224.12 1 +55093 22.3243 27.6201 212.871 1 +84577 21.9924 25.674 221.179 1 +84568 20.8621 25.0369 212.511 1 +16202 21.3354 20.3875 193.11 1 +55102 23.455 25.6568 220.778 1 +16172 20.4942 26.3006 172.06 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22.2954 23.0769 187.547 1 +55086 21.6331 27.5317 207.06 1 +84565 20.5936 25.4084 209.535 1 +84575 22.0733 25.432 219.248 1 +55043 19.0791 22.2779 184.05 1 +55071 19.0469 27.9607 193.074 1 +84557 19.0969 25.4197 201.823 1 +16174 20.2404 25.6096 173.85 1 +16203 21.5323 19.9141 193.995 1 +84566 20.8526 25.2532 210.495 1 +84563 19.9628 25.4699 207.615 1 +16187 23.1736 24.1618 184.082 1 +55090 21.6136 28.0576 210.822 1 +16200 22.1987 21.8096 192.597 1 +16184 23.5305 24.7416 181.27 1 +16185 23.1013 24.7095 182.2 1 +52878 18.9197 24.3143 206.854 1 +55081 20.8057 28.0361 202.41 1 +55100 23.1073 26.2623 219.106 1 +16169 19.8171 25.747 169.44 1 +52876 18.7284 23.9346 205.037 1 +55055 18.7099 26.797 182.952 1 +55073 19.423 27.9254 195.007 1 +84555 18.6374 25.9786 199.967 1 +4730 26.3705 19.4875 220.173 1 +68464 23.6535 19.5935 171.16 1 +4726 25.3866 19.835 221.563 1 +18172 26.8765 27.3989 183.636 1 +68459 23.8936 20.0706 173.674 1 +68463 23.8686 19.3029 172.088 1 +56609 26.5164 21.3611 179.427 1 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181.312 1 +4735 27.4987 21.9654 222.576 1 +4727 25.2427 20.5671 220.926 1 +55103 23.3615 25.4284 221.775 1 +55108 23.4209 22.9758 223.385 1 +55105 23.8205 25.2212 223.282 1 +4720 26.2959 19.3972 224.725 1 +68452 24.2201 20.5869 178.559 1 +68450 23.7366 20.3937 179.541 1 +55107 24.0641 23.3873 224.038 1 +4728 25.7696 20.8519 220.111 1 +56602 27.5508 21.6084 175.917 1 +68453 23.8774 20.8886 177.664 1 +55109 23.5455 22.5249 224.262 1 +55111 24.0372 20.7887 224.871 1 +56608 27.1678 20.8495 178.86 1 +4721 26.6778 19.6229 223.827 1 +68446 26.269 20.9137 181.466 1 +18179 27.048 28.1069 177.901 1 +56610 27.3155 21.3614 180.017 1 +68443 27.6014 19.0126 183.05 1 +56601 28.0092 21.7594 176.757 1 +18169 28.021 27.5975 186.131 1 +4731 26.3051 20.1415 220.924 1 +56599 28.1224 23.2442 177.224 1 +68456 23.6875 20.2329 176.125 1 +68447 25.2644 20.8679 181.526 1 +56611 27.8265 21.7874 180.781 1 +55104 23.9019 25.8578 222.524 1 +18177 27.2776 28.0254 179.77 1 +56605 27.9899 20.2136 176.817 1 +68468 23.7696 20.1789 169.221 1 +18168 27.1171 27.9775 186.385 1 +16182 23.4114 25.0046 179.44 1 +4739 29.2454 23.7601 225.146 1 +4737 28.6263 22.6761 224.04 1 +56589 30.0083 24.9213 183.726 1 +56621 30.0071 19.9773 188.847 1 +56593 29.622 23.1538 181.49 1 +56618 29.6665 20.5522 186.21 1 +56548 31.0599 26.5308 210.226 1 +56578 30.0036 24.8001 191.816 1 +56629 31.6183 20.5302 193.908 1 +56553 32.1982 26.3374 206.901 1 +56597 28.6256 23.6929 178.629 1 +56573 32.3249 24.7744 194.987 1 +56687 32.1496 26.9058 189.369 1 +56596 29.1315 23.6069 179.474 1 +66399 30.1693 22.5398 170.93 1 +66403 29.4499 22.7438 173.809 1 +66397 30.045 23.9777 170.969 1 +56722 32.3769 24.8007 175.04 1 +56631 32.6437 21.634 194.15 1 +56586 29.8692 23.9575 185.96 1 +56688 32.5633 26.9676 188.481 1 +56547 31.5687 27.1922 210.79 1 +56564 31.0332 27.7373 200.503 1 +56569 31.7324 25.8941 196.972 1 +66385 28.918 20.0478 169.471 1 +56619 29.4182 20.1386 187.102 1 +56582 30.0801 24.2409 188.861 1 +56579 29.6405 25.2737 191.037 1 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21.6623 170.468 1 +56620 30.0503 20.2381 187.909 1 +56585 29.9232 24.6785 186.655 1 +56591 29.9505 24.2954 182.901 1 +56572 31.4451 24.8836 195.397 1 +66381 30.1563 20.9267 170.344 1 +56581 30.197 24.0403 189.821 1 +66402 30.0871 22.7776 173.018 1 +56598 28.7064 22.9189 177.989 1 +56615 28.5226 20.6592 183.689 1 +56640 32.7625 25.5386 197.857 1 +66398 30.7397 23.2815 171.152 1 +66410 31.7576 24.5022 177.253 1 +56616 28.9259 20.9248 184.548 1 +56554 31.7995 26.941 206.207 1 +66405 29.576 24.096 175.166 1 +56580 29.7928 24.9103 190.134 1 +66404 29.3418 23.2673 174.646 1 +4738 28.4482 23.4296 224.674 1 +66378 31.2666 19.649 171.269 1 +56565 31.1738 26.7902 200.313 1 +56577 30.2225 25.5013 192.55 1 +56555 31.6223 27.911 206.092 1 +56622 29.7179 20.5034 189.653 1 +66406 29.1172 23.5982 175.879 1 +56600 28.6136 22.5302 176.724 1 +56624 30.4582 20.0482 191.092 1 +56594 29.2511 23.7665 180.814 1 +56576 30.4876 24.6332 192.972 1 +56575 31.2366 24.5396 193.644 1 +66395 30.4675 22.9936 169.361 1 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22.2824 223.211 1 +56729 31.4311 25.8989 169.052 1 +56712 33.4126 23.7904 182.431 1 +56632 33.4558 21.9657 194.604 1 +56644 35.1221 26.9378 199.383 1 +56636 34.3843 23.178 196.525 1 +56512 34.5643 28.0699 216.461 1 +56647 35.3843 27.7865 197.233 1 +56643 34.3779 26.633 198.819 1 +56642 33.5043 26.4132 198.367 1 +66376 33.0013 19.7903 171.407 1 +66421 35.2775 27.7488 183.984 1 +56646 35.2935 27.7531 198.234 1 +82389 34.243 22.8039 174.742 1 +56711 33.3375 24.1076 183.374 1 +56635 35.0059 22.7574 195.856 1 +56707 33.9604 26.6195 185.865 1 +82417 35.1701 27.4894 169.823 1 +56683 33.7285 26.4045 190.849 1 +56645 35.8135 27.0173 198.66 1 +82396 33.8027 25.8249 172.807 1 +56719 33.8815 23.4902 177.181 1 +82388 34.7452 21.9602 174.704 1 +36714 36.7976 20.1471 180.015 1 +66416 33.6448 25.8727 180.925 1 +36732 33.9971 20.9104 170.812 1 +56689 33.3599 26.7915 187.918 1 +56713 33.7273 23.3421 181.571 1 +56514 35.0306 27.8772 217.682 1 +56709 33.3479 25.1804 184.777 1 +56639 33.7346 25.3347 197.651 1 +56717 33.2315 23.2373 178.372 1 +36728 35.1875 20.1849 173.255 1 +56682 33.7405 27.2084 191.428 1 +66415 32.846 26.2112 180.452 1 +56638 34.2384 24.4787 197.694 1 +56706 33.4889 27.4941 185.965 1 +56633 34.2966 22.4034 194.937 1 +66419 35.4483 26.6532 182.81 1 +66418 34.97 26.7255 181.943 1 +56637 34.3583 24.1313 196.774 1 +36726 35.7262 19.458 174.732 1 +56718 33.7521 22.6589 177.727 1 +36724 36.653 19.1501 176.148 1 +66417 34.2465 26.0964 181.693 1 +56714 33.3211 23.0788 180.695 1 +56681 33.2785 27.0411 192.291 1 +56634 34.1546 22.1902 195.918 1 +56513 35.1952 27.3651 216.818 1 +66420 34.8344 27.3513 183.191 1 +36695 37.411 22.6055 170.667 1 +56708 33.5814 26.0746 185.131 1 +82393 34.2219 25.4006 174.553 1 +36731 34.0893 20.276 171.593 1 +82403 33.9348 26.9087 169.473 1 +56716 33.5347 22.9292 179.255 1 +56720 33.1624 23.9606 176.669 1 +66413 33.0282 25.6859 178.743 1 +36725 35.9275 19.6548 175.661 1 +82384 34.9419 20.2568 176.834 1 +82383 34.5628 19.4582 177.325 1 +36729 35.3185 20.9899 172.676 1 +82398 34.2981 26.4676 171.995 1 +82391 33.7266 24.0136 174.896 1 +82385 34.2152 20.8054 176.464 1 +56685 33.1993 25.387 189.889 1 +82386 33.6096 21.4228 175.967 1 +66375 32.9332 19.5311 170.453 1 +36733 34.3927 20.917 169.888 1 +82402 33.3127 26.3192 169.999 1 +36723 36.8852 19.3251 177.106 1 +56684 32.9336 25.8038 190.773 1 +56691 33.1735 27.9182 188.669 1 +56710 32.9942 24.3679 184.308 1 +82387 34.2539 21.2736 175.205 1 +82399 33.9745 26.7603 171.072 1 +82394 34.2944 26.3662 174.43 1 +82392 33.4529 24.8082 174.392 1 +36727 35.7854 20.169 174.027 1 +82390 34.2112 23.6002 174.125 1 +56715 34.0429 22.6789 180.097 1 +82395 34.4812 25.9294 173.542 1 +36730 34.4565 20.5503 172.467 1 +56690 33.5415 27.7676 187.766 1 +82400 34.1841 25.7849 171.11 1 +82397 33.3759 26.5941 172.353 1 +82382 35.0224 18.8427 176.71 1 +56679 32.9119 27.9537 193.109 1 +82401 34.0402 25.6956 170.117 1 +36503 33.5297 18.8131 197.683 1 +36715 36.9125 19.3076 179.506 1 +56560 32.8075 28.1582 203.518 1 +36722 36.3194 19.0379 177.896 1 +82404 33.6402 27.8558 169.35 1 +66414 33.379 25.9592 179.628 1 +56558 33.3864 28.0213 204.687 1 +82416 34.9842 26.7401 169.18 1 +53330 41.4925 27.0486 202.716 1 +53273 41.9145 22.2909 190.584 1 +53264 40.7883 23.7675 196.638 1 +36701 39.0212 24.0902 173.76 1 +53269 41.6401 22.4139 193.645 1 +53254 40.3489 22.7577 203.015 1 +53323 41.9055 26.4866 200.138 1 +36706 37.8301 23.3785 177.557 1 +53265 41.604 23.9782 196.076 1 +18980 42.1195 19.0032 195.808 1 +53260 39.3892 23.714 198.847 1 +18981 41.4047 19.5962 196.024 1 +53259 39.2138 23.6333 199.821 1 +53251 40.0861 21.3613 204.001 1 +53256 39.2989 22.133 202.2 1 +53293 41.4485 27.0281 184.684 1 +53266 42.0345 23.7172 195.203 1 +53253 40.8701 22.7128 203.851 1 +53262 40.0722 24.1629 197.849 1 +53263 40.7683 23.4665 197.615 1 +36709 38.9724 22.2578 179.091 1 +53252 40.9103 21.8579 204.344 1 +53267 42.1314 22.8955 194.617 1 +53258 39.2235 23.2353 200.728 1 +53268 41.2636 23.165 194.187 1 +53261 39.2164 23.721 197.888 1 +53271 41.5475 21.9421 191.858 1 +18982 40.55 19.3823 196.486 1 +53257 39.5271 22.9348 201.61 1 +36707 38.1817 23.0602 178.433 1 +36711 37.6576 21.6517 179.298 1 +53255 40.1998 21.9077 202.549 1 +75253 41.7142 21.7107 220.775 1 +53344 40.9408 27.8179 205.127 1 +53270 41.2549 22.3667 192.728 1 +36697 38.5704 23.3718 170.751 1 +18983 39.7812 18.8106 196.794 1 +36710 38.5155 21.7307 179.785 1 +53301 42.2065 26.5652 188.588 1 +53294 41.6095 27.849 185.233 1 +53324 41.765 25.9506 200.975 1 +36699 38.1011 24.4197 172.15 1 +75252 41.4742 21.1119 220.03 1 +53298 42.0612 27.9372 187.131 1 +53290 42.0097 26.29 182.907 1 +36705 38.0693 22.6821 176.891 1 +36702 38.8429 23.9525 174.726 1 +36703 38.1745 23.9957 175.447 1 +36700 38.4139 23.8932 172.948 1 +53322 42.0449 27.0402 199.283 1 +53325 41.9441 25.0276 200.666 1 +53327 41.7018 24.8949 202.193 1 +53289 41.3107 25.6679 183.195 1 +36712 38.2341 20.8374 179.254 1 +36704 38.2528 23.2277 176.082 1 +36708 38.2663 22.8784 179.421 1 +53288 41.4577 24.7001 183.384 1 +53287 41.8883 24.2076 184.125 1 +53331 41.8162 27.7933 202.105 1 +36698 38.5746 23.6261 171.745 1 +36696 38.311 22.4461 171.019 1 +53345 41.756 27.5255 205.642 1 +75254 42.1822 21.9929 219.961 1 +36694 37.7762 22.031 169.926 1 +36713 37.8062 20.2872 179.984 1 +53282 42.1361 24.304 185.793 1 +53291 42.2 27.1601 183.372 1 +53272 42.07 21.478 191.157 1 +53283 42.2901 23.339 185.607 1 +36693 37.8077 22.8859 169.423 1 +53326 42.4514 24.7284 201.502 1 +53353 45.113 24.7908 201.453 1 +77557 45.5367 25.6753 181.12 1 +87463 44.0538 26.7225 223.176 1 +53347 42.8842 26.5683 204.932 1 +53275 42.6785 22.5748 189.32 1 +53114 47.0329 27.7537 221.771 1 +53299 42.8646 27.9352 187.739 1 +87454 42.8445 24.2016 222.717 1 +53354 45.4423 24.1148 200.806 1 +53316 44.2859 27.4307 195.674 1 +77536 45.8462 22.1651 169.556 1 +36531 43.0681 19.0617 198.589 1 +75255 43.1422 22.2231 219.801 1 +75268 43.9248 19.2192 219.417 1 +77558 46.2477 26.2405 181.472 1 +87464 43.5697 26.6507 224.031 1 +75270 45.035 18.9692 217.978 1 +77539 45.0263 23.845 170.145 1 +77547 46.788 24.7268 173.932 1 +53303 43.2431 25.2517 188.3 1 +87458 44.4006 24.6388 221.426 1 +75258 42.7981 21.0397 222.002 1 +75257 43.4386 21.2668 221.282 1 +53312 44.5367 26.3556 193.15 1 +87447 45.7954 22.5159 224.734 1 +75290 46.7697 22.5225 205.098 1 +75301 45.399 25.5835 208.643 1 +53333 43.313 26.5187 202.28 1 +77546 46.1107 24.1726 173.418 1 +87462 43.6205 25.8245 223.073 1 +77560 45.6886 27.5463 182.594 1 +53319 43.5165 27.6892 197.366 1 +87450 43.7408 23.5904 225.306 1 +77542 45.3869 25.5435 171.119 1 +53277 43.3211 23.2636 188.644 1 +53286 42.7714 24.5597 183.761 1 +53332 42.6007 27.2024 202.227 1 +53118 46.3248 27.1147 223.902 1 +53281 42.3935 25.183 186.239 1 +77549 46.6092 24.8086 175.823 1 +36536 44.1584 18.8356 194.478 1 +53348 43.1296 25.5932 204.865 1 +75304 43.6238 26.5551 209.509 1 +53307 43.7081 26.0313 191.318 1 +75275 46.3286 20.4461 213.755 1 +53300 42.5728 27.4714 188.536 1 +87452 43.1363 23.3154 224.378 1 +77550 45.6623 24.8747 175.515 1 +77543 45.1568 25.8092 172.051 1 +87456 43.3502 23.7337 221.933 1 +75271 44.9408 18.9463 216.969 1 +75267 43.198 19.9304 219.526 1 +53355 45.8355 23.8808 199.94 1 +53313 44.8308 27.2011 193.5 1 +53279 43.9336 24.5306 187.256 1 +53358 46.8236 23.2485 198.699 1 +87455 42.5131 23.3417 222.313 1 +53116 46.5683 27.4198 222.829 1 +77548 46.8741 24.541 174.89 1 +75264 44.179 20.1755 221.669 1 +53278 43.6687 23.8126 187.907 1 +53309 42.6277 25.8648 192.593 1 +75256 42.9345 21.9837 220.76 1 +53280 43.1836 25.0204 186.796 1 +87461 44.6086 25.8185 222.956 1 +75266 43.6599 19.6767 220.355 1 +77554 45.9265 25.1 179.155 1 +75307 44.2404 28.0055 209.87 1 +75299 45.9226 24.9351 207.686 1 +75305 42.9604 27.1201 210.045 1 +53306 44.084 25.2165 190.921 1 +77561 45.0162 27.8117 181.876 1 +77552 45.5706 24.8133 177.487 1 +53363 46.6286 21.3455 196.815 1 +53276 42.8565 23.5554 189.446 1 +53119 46.4699 26.8189 224.849 1 +77544 45.3938 25.609 173.008 1 +75306 43.6203 27.6128 210.58 1 +75300 45.0775 24.7709 208.169 1 +53321 42.4351 27.4079 198.454 1 +77545 45.2445 24.6685 173.273 1 +36534 43.3276 19.392 196.127 1 +75274 46.0174 19.9594 214.575 1 +53308 42.8547 26.2884 191.728 1 +77553 45.944 25.4231 178.192 1 +75262 44.5301 20.1425 222.908 1 +53328 42.2673 25.7221 202.252 1 +87448 45.1337 23.0728 225.222 1 +53315 44.6562 26.796 194.991 1 +53350 44.1295 25.5777 203.694 1 +75269 44.2089 18.8665 218.54 1 +75302 45.0038 26.4767 208.915 1 +77556 45.4889 24.8046 180.654 1 +29723 46.5472 26.1041 172.393 1 +87457 43.6939 24.6428 222.158 1 +53304 42.9965 25.18 189.258 1 +87465 44.0278 26.9163 224.874 1 +77551 45.5154 24.7069 176.508 1 +75273 46.0123 19.6243 215.495 1 +87459 45.2925 24.602 221.851 1 +75259 43.4134 21.0044 222.803 1 +36532 43.1476 19.1171 197.588 1 +53335 43.9624 27.4094 202.929 1 +53305 43.3891 25.1906 190.186 1 +75251 42.231 20.4661 220.039 1 +75265 43.5903 19.4022 221.304 1 +29720 46.7327 26.8645 170.234 1 +87451 44.1255 23.1755 224.491 1 +36535 43.5087 18.9924 195.227 1 +77540 44.1623 24.3253 170.42 1 +77559 46.1422 27.1782 181.813 1 +75260 43.4051 20.0289 222.73 1 +87460 45.002 24.9391 222.746 1 +53274 42.8412 22.5465 190.3 1 +75298 46.6939 24.2964 207.82 1 +53351 44.5859 25.5802 202.805 1 +29722 46.315 26.9512 171.904 1 +75263 44.3369 19.3836 222.295 1 +53314 44.1139 27.1739 194.221 1 +77541 44.7504 24.7573 171.097 1 +53284 42.7121 23.9717 184.949 1 +87453 42.8069 23.9447 223.681 1 +53320 42.7781 28.1574 197.868 1 +53349 43.4573 25.0144 204.126 1 +53285 42.526 24.8982 184.652 1 +75294 46.3921 25.7573 206.361 1 +75303 44.0852 26.1475 208.724 1 +53352 44.461 24.7302 202.223 1 +53346 42.7259 27.402 205.456 1 +53311 44.0715 25.5675 192.683 1 +53334 43.9085 26.4015 203.092 1 +75261 43.8522 19.9647 223.606 1 +75272 45.7442 19.1696 216.363 1 +77555 45.7342 25.5125 180.03 1 +53310 43.2807 25.6633 193.291 1 +77538 45.3167 23.0673 170.704 1 +53329 42.1399 26.3136 203.011 1 +77537 46.1056 22.9481 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48.7462 27.8281 209.873 1 +29724 47.4474 26.3303 172.75 1 +29749 48.1305 25.2617 178.771 1 +53382 49.0423 21.3384 201.458 1 +29569 49.4629 25.7815 170.824 1 +29746 47.8847 26.661 177.341 1 +75279 47.5687 19.7133 210.627 1 +77521 49.4832 20.2433 172.779 1 +29739 50.0875 27.0131 172.91 1 +29744 48.8411 25.5805 176.019 1 +75289 47.6268 21.9971 205.187 1 +19070 51.5826 26.0757 179.387 1 +23504 50.9784 26.5895 199.616 1 +53376 49.5637 21.13 197.608 1 +29738 49.3201 27.5956 172.589 1 +19067 51.662 26.8517 177.028 1 +75282 47.7413 21.3565 208.881 1 +53386 49.9674 19.4336 202.476 1 +53374 49.2206 20.1039 196.197 1 +75292 47.2807 24.1538 205.736 1 +29567 50.0862 26.601 170.476 1 +53082 49.3295 28.1114 207.313 1 +53113 47.2203 26.9476 221.215 1 +53081 49.1408 28.0775 206.323 1 +77524 47.9248 20.8417 172.31 1 +29570 49.7362 26.0803 171.729 1 +53115 47.3406 28.0558 222.674 1 +29721 47.0203 26.8104 171.187 1 +29726 47.2127 26.9399 174.473 1 +19080 51.5927 21.036 186.354 1 +29573 48.3871 25.2718 170.306 1 +53087 49.2168 27.7867 211.78 1 +77518 47.5962 19.2635 174.226 1 +53086 48.9432 27.8983 210.84 1 +29574 48.2129 25.3178 169.318 1 +53068 51.5374 26.695 194.484 1 +77526 48.6617 20.7675 170.931 1 +77528 49.2929 19.5829 169.823 1 +53356 46.8246 23.9352 199.729 1 +53107 48.4612 28.1989 219.083 1 +77534 47.0383 21.7473 169.677 1 +75317 47.5912 28.059 208.275 1 +77529 48.5265 19.0479 169.437 1 +29719 46.9348 27.0244 169.277 1 +75276 46.8549 19.898 213.134 1 +11710 54.521 27.3264 224.383 1 +11740 52.8622 27.0273 224.127 1 +35193 54.6416 19.9504 216.131 1 +35192 55.3129 19.8116 215.37 1 +19075 52.1865 23.4796 183.292 1 +67235 53.3818 27.4949 212.754 1 +67143 53.8284 21.8358 180.516 1 +23508 51.7133 27.5452 196.149 1 +69107 53.0883 24.1164 224.203 1 +69114 54.5831 22.4059 221.351 1 +35196 53.1606 19.8136 218.302 1 +19077 52.6195 23.2786 185.142 1 +67131 55.529 18.9182 170.033 1 +35201 52.1615 19.5432 222.499 1 +11702 54.6469 26.2227 218.253 1 +35069 55.649 27.4866 177.707 1 +67153 53.8913 24.9182 188.801 1 +11711 54.1227 27.8743 225.109 1 +53061 52.3504 27.7192 188.038 1 +11739 52.415 27.3938 224.918 1 +11696 55.4287 27.4577 213.836 1 +19066 51.5705 27.8202 176.826 1 +35195 53.3107 20.1587 217.357 1 +67157 54.1253 26.7709 191.92 1 +35063 55.6409 25.474 172.498 1 +23513 52.533 28.2425 191.72 1 +69111 52.572 22.0995 222.871 1 +67145 54.1162 23.1214 181.797 1 +69104 52.1013 25.1063 223.046 1 +11705 54.832 26.2181 220.95 1 +67155 54.441 25.7991 190.516 1 +11699 55.8065 26.1089 215.712 1 +67150 54.6638 23.5733 186.586 1 +35200 51.8993 20.0676 221.727 1 +23505 51.6635 26.8797 198.949 1 +67142 54.0527 21.6157 179.578 1 +67154 54.0733 25.3223 189.702 1 +69099 52.2868 25.7119 219.42 1 +67239 54.0207 27.6784 209.7 1 +45312 56.2323 22.9247 209.579 1 +67148 54.8953 23.4928 184.612 1 +53055 53.0828 27.9914 182.769 1 +35198 52.8624 19.9782 220.147 1 +53063 52.5126 27.6872 189.953 1 +35189 54.7721 18.8178 213.829 1 +35202 52.426 19.8851 223.386 1 +11747 52.1759 27.1001 220.834 1 +19073 52.219 24.885 181.924 1 +69103 51.8181 25.7383 222.315 1 +53052 53.5814 27.8666 179.825 1 +11692 55.872 26.5902 210.85 1 +69117 56.0731 22.0277 221.348 1 +67135 54.5902 20.2549 173.247 1 +67152 54.023 24.8639 187.82 1 +69096 53.5996 27.9672 218.204 1 +69110 52.5325 22.1486 223.895 1 +67137 54.9292 20.354 175.115 1 +53050 53.5387 27.8953 177.878 1 +19071 51.8061 25.5975 180.25 1 +35068 55.7003 26.6926 177.087 1 +69113 53.6298 22.2313 221.627 1 +53049 53.6995 28.3198 176.98 1 +53060 52.6762 27.9861 187.111 1 +11676 56.0722 24.9187 198.298 1 +53053 53.2804 27.9955 180.782 1 +35191 54.8869 19.9779 214.463 1 +69112 53.01 22.7103 222.19 1 +67133 55.0268 19.5406 171.646 1 +69109 53.3065 22.4629 224.459 1 +11741 52.9789 27.6894 223.389 1 +11693 55.5813 26.4076 211.776 1 +69108 53.1162 23.3576 224.855 1 +19079 51.8597 21.4717 185.512 1 +11698 56.0989 26.367 214.785 1 +11707 54.3779 27.7784 222.05 1 +35064 55.7425 25.6265 173.477 1 +67240 54.2351 27.2886 208.809 1 +67158 53.5872 27.2866 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221.37 1 +19072 51.6643 25.1229 181.116 1 +67140 54.1475 20.8722 177.72 1 +19081 51.9403 20.4156 187.031 1 +67146 54.4477 23.1878 182.729 1 +19074 52.1115 24.1371 182.55 1 +67141 54.2258 21.3547 178.616 1 +11746 51.6486 27.9427 220.993 1 +35062 56.2379 25.1967 171.752 1 +45302 57.3114 22.4462 200.288 1 +45268 59.5507 26.0633 171.538 1 +41401 59.9126 27.1349 215.853 1 +41393 59.7136 27.5344 223.826 1 +69124 58.8519 19.1148 221.872 1 +11682 57.2782 26.0456 203.001 1 +41414 60.2929 27.1221 202.9 1 +45301 57.1394 22.1165 199.369 1 +45325 56.7739 25.0644 220.997 1 +41400 59.8064 27.0335 216.865 1 +41411 60.188 27.1447 205.857 1 +45267 59.7485 26.6263 170.694 1 +45291 58.0148 22.2467 190.278 1 +11681 57.8367 25.4773 202.365 1 +41410 60.2326 27.0074 206.846 1 +67248 56.5203 24.9744 204.192 1 +69125 58.7512 19.7826 222.652 1 +41398 59.8992 27.1553 218.87 1 +69129 57.3087 19.8346 224.912 1 +41408 59.9821 26.9445 208.83 1 +69122 57.8912 19.4605 220.654 1 +67245 56.4255 26.2317 206.451 1 +45284 59.0858 21.7019 183.718 1 +45266 59.2134 26.709 169.851 1 +41397 59.9308 27.3631 219.88 1 +45327 56.7411 25.0431 222.929 1 +67250 56.4793 23.9853 202.894 1 +45317 56.5749 23.1435 213.968 1 +69123 58.0375 19.6615 221.624 1 +69118 56.744 21.2837 221.484 1 +41412 60.332 27.3151 204.896 1 +45320 56.602 23.6335 216.824 1 +67246 56.5276 25.5887 205.693 1 +41420 60.5914 26.9961 196.962 1 +41413 60.3848 27.1338 203.901 1 +11684 57.3376 27.4162 204.381 1 +35060 56.7483 26.1739 170.225 1 +45274 59.8759 23.8375 175.783 1 +69126 57.8282 19.4926 222.902 1 +11683 57.4799 26.8939 203.524 1 +41418 60.3744 26.7995 198.888 1 +11680 57.3172 25.2576 201.516 1 +67247 57.1015 25.3543 204.889 1 +41416 60.2791 26.7753 200.918 1 +45295 57.2742 21.7819 194.017 1 +41399 59.7785 27.2111 217.853 1 +41419 60.2317 26.8521 197.906 1 +11663 57.1796 28.1304 190.035 1 +45270 59.0815 24.7411 172.87 1 +69128 57.875 19.0839 224.579 1 +45318 56.6241 23.4777 214.903 1 +45277 59.9901 23.6885 177.741 1 +45285 58.7132 21.677 184.67 1 +41415 60.3394 26.9322 201.921 1 +45286 58.122 21.8581 185.483 1 +41417 60.3044 26.8614 199.9 1 +45278 59.8211 22.8518 178.213 1 +45321 56.6337 24.1716 217.661 1 +11687 56.9719 27.7837 206.572 1 +45326 56.9081 24.7962 221.973 1 +11673 58.1046 26.3426 196.995 1 +69119 56.5582 20.3042 221.622 1 +45329 56.5509 26.0471 224.654 1 +45307 56.9197 22.6353 204.88 1 +35066 56.1485 26.1211 175.297 1 +69120 56.8733 19.6215 220.988 1 +11688 57.1659 27.5891 207.551 1 +45280 59.1969 22.4515 179.95 1 +45303 57.5956 22.4615 201.247 1 +45299 56.8658 21.9485 197.553 1 +45288 58.3682 21.807 187.414 1 +45323 56.0947 25.2004 219.161 1 +45272 59.9952 23.6996 173.809 1 +11679 57.6169 25.5121 200.595 1 +45300 57.2136 21.7198 198.469 1 +45269 59.5386 25.2745 172.167 1 +45319 56.7801 23.6957 215.859 1 +45308 56.9501 22.4913 205.856 1 +45324 56.3095 25.2496 220.144 1 +67249 57.0583 24.2988 203.649 1 +45309 56.6849 22.9729 206.73 1 +45279 59.7236 22.8541 179.186 1 +45297 56.594 21.9655 195.789 1 +45298 56.8914 22.401 196.643 1 +41394 59.7339 27.5678 222.837 1 +45293 58.0331 21.957 192.207 1 +41402 60.0312 27.0187 214.863 1 +41422 60.6248 26.9872 194.951 1 +45273 59.961 23.8358 174.786 1 +45292 58.1924 22.0327 191.216 1 +45296 57.0868 21.6285 194.957 1 +11670 58.2227 27.7201 194.704 1 +11674 57.4087 25.8902 197.566 1 +11672 57.9175 27.2066 196.492 1 +45305 57.713 22.2053 203.197 1 +41423 60.8528 27.0123 193.976 1 +45306 57.0538 22.1959 203.974 1 +45290 58.2301 22.0267 189.324 1 +45304 57.4905 22.2141 202.203 1 +41395 59.5996 27.3767 221.841 1 +11678 56.8059 25.1134 200.095 1 +41442 60.9174 26.3434 175.124 1 +35061 56.2203 25.709 170.914 1 +45294 57.5055 21.9385 193.096 1 +41396 59.7599 27.3201 220.856 1 +45281 59.1984 22.4771 180.933 1 +45289 58.5669 21.9743 188.392 1 +11669 57.5463 27.8987 194.019 1 +41409 60.0074 26.9178 207.822 1 +45282 58.965 22.3103 181.883 1 +41406 60.0415 27.0041 210.857 1 +45311 56.5079 22.8528 208.615 1 +11689 56.7447 26.8487 208.081 1 +41403 60.1149 26.9841 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34.7082 210.328 1 +28759 28.2962 34.7319 211.79 1 +18155 31.3155 29.8493 195.158 1 +18147 32.8591 31.2837 199.065 1 +18090 30.9759 37.1874 177.675 1 +28752 31.4954 35.5857 210.085 1 +28765 28.7583 34.3865 209.363 1 +18118 29.0551 35.9097 189.087 1 +56693 32.069 29.5514 189.073 1 +18156 31.3757 29.7785 194.175 1 +28758 29.2051 34.8043 212.176 1 +56692 32.6767 28.7854 188.864 1 +27320 30.9969 37.4007 207.643 1 +28756 30.7614 35.4617 211.463 1 +18161 28.2737 29.0196 191.321 1 +18121 29.5428 34.2937 190.16 1 +18159 29.6416 29.1583 192.525 1 +18154 31.4452 29.1087 195.784 1 +18119 29.6163 35.0663 189.192 1 +27319 30.7731 36.9636 206.761 1 +18123 31.114 33.9191 191.137 1 +18122 30.2416 33.7404 190.645 1 +56700 30.6483 29.4471 187.19 1 +28766 28.6016 35.2887 208.92 1 +18104 31.6686 33.1556 185.236 1 +56695 31.3807 30.2086 189.746 1 +18106 32.1605 34.7066 185.941 1 +27318 31.1305 37.0483 205.815 1 +18112 29.1715 36.0256 185.614 1 +18152 31.5146 29.7233 197.558 1 +18111 29.7823 35.487 186.158 1 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30.7639 190.618 1 +83495 34.5203 36.0678 178.035 1 +56515 34.8209 28.3715 218.519 1 +56676 34.67 28.3749 192.499 1 +56509 33.0533 28.6461 217.26 1 +83499 32.7921 36.1072 176.466 1 +56653 37.3685 29.7882 194.577 1 +56652 37.8426 29.6595 195.406 1 +83482 37.5189 32.1459 179.233 1 +56660 37.9064 31.4415 191.755 1 +57133 41.8481 36.7363 219.542 1 +57134 41.5015 36.1876 220.301 1 +56663 37.5998 31.4771 190.485 1 +57135 40.5545 35.8564 220.497 1 +57143 41.6668 33.8456 217.339 1 +66440 37.6505 37.2152 187.904 1 +57142 41.678 33.5876 218.311 1 +83476 38.5611 30.8399 175.471 1 +57138 41.4312 34.7023 221.064 1 +91497 40.5435 37.1951 177.628 1 +57137 41.0847 35.2425 221.819 1 +91495 40.8051 36.5168 175.752 1 +83473 38.6495 30.3565 173.255 1 +83478 39.3751 31.2157 177.019 1 +57145 41.8122 33.9035 215.626 1 +56651 38.0662 28.7089 195.517 1 +57144 41.2664 34.052 216.445 1 +57139 41.1889 33.8994 220.491 1 +91493 40.1049 35.4942 174.465 1 +87491 42.0571 35.8194 224.702 1 +53341 41.7554 29.6937 204.864 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48.7777 32.4938 203.852 1 +35117 50.3625 29.3437 221.497 1 +53095 47.2452 29.373 217.851 1 +19063 51.4305 28.9616 174.22 1 +75323 48.095 29.7043 206.272 1 +29733 49.3951 29.7272 175.427 1 +57195 47.5447 35.5137 170.026 1 +67220 51.2433 31.9389 223.177 1 +29736 48.9965 29.4062 173.051 1 +75335 48.9487 34.0117 208.741 1 +29517 50.7878 34.3959 178.268 1 +53099 47.5209 29.527 220.212 1 +75345 48.4181 36.0535 206.263 1 +67183 50.0318 31.1133 215.454 1 +73227 48.6817 36.1484 216.462 1 +75331 47.5212 32.2376 208.459 1 +29503 48.6329 37.3241 180.972 1 +75342 49.0547 35.5664 208.529 1 +67187 49.0061 30.8489 219.201 1 +73218 49.5317 34.4809 222.229 1 +29512 48.6777 34.3732 180.354 1 +75343 48.9506 36.3361 207.912 1 +35120 50.8328 28.7268 224.279 1 +73226 49.1202 36.1787 217.341 1 +67193 48.5535 31.8371 224.386 1 +67181 50.2754 30.5247 213.641 1 +75332 47.7473 32.4562 207.49 1 +73214 47.5532 34.43 224.95 1 +53104 48.7673 30.1075 217.342 1 +75336 48.9158 33.0122 208.776 1 +53093 48.6299 28.8556 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47.7091 32.8578 203.319 1 +75316 47.2189 28.0849 209.231 1 +75324 47.2458 30.2069 206.445 1 +29514 48.9663 35.4246 179.941 1 +53101 47.5774 31.0375 219.365 1 +67179 50.13 30.4014 211.734 1 +29516 50.5476 34.7028 179.195 1 +53091 49.1288 29.0371 215.188 1 +35114 50.5531 28.5493 218.649 1 +67223 51.2571 31.8592 220.953 1 +75320 47.7718 29.6563 207.203 1 +67174 51.1061 30.6087 207.268 1 +73213 46.8386 35.1335 225.123 1 +29730 47.8768 28.8787 176.789 1 +77582 47.9213 37.5753 169.602 1 +77580 48.425 36.2745 170.946 1 +29534 50.5152 31.4192 169.328 1 +35112 51.311 28.808 216.805 1 +29523 50.9543 33.009 173.742 1 +73238 47.1721 36.2607 219.233 1 +29737 48.9022 28.4914 172.684 1 +77573 46.9415 31.1641 174.323 1 +53080 49.0099 28.3169 205.355 1 +75318 47.4468 28.351 207.329 1 +29524 51.5656 32.9144 172.964 1 +19062 51.5591 29.2205 173.26 1 +57196 47.2757 35.1846 169.14 1 +23515 52.4133 28.7906 189.852 1 +69091 55.0148 28.379 214.485 1 +35109 52.1928 28.7822 213.972 1 +35103 52.8795 29.0958 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54.4025 29.2719 187.388 1 +11624 54.6567 34.2354 208.334 1 +11621 56.1333 33.6309 210.581 1 +29525 52.2558 32.353 172.525 1 +53042 54.3666 28.7478 170.255 1 +23527 54.1384 30.9731 178.292 1 +53048 53.8597 28.5491 176.022 1 +67226 52.7181 31.6445 218.775 1 +53045 54.1014 28.5215 173.051 1 +35097 53.4703 29.324 203.015 1 +23533 54.4903 32.2924 172.615 1 +67224 52.0509 31.933 220.354 1 +67165 53.3376 29.5736 199.107 1 +23531 54.3467 31.5755 174.427 1 +53047 53.9268 28.4267 175.042 1 +35098 53.3785 30.0783 203.664 1 +67231 53.0337 29.4902 215.748 1 +23530 54.4684 31.5285 175.409 1 +35095 54.5979 29.9416 201.541 1 +35102 52.6499 29.2748 207.327 1 +35110 51.9959 28.5221 214.934 1 +67242 55.7921 28.1459 207.991 1 +35096 53.9586 29.4244 202.147 1 +35071 55.9651 28.1504 179.362 1 +23511 52.176 28.1099 193.515 1 +19060 52.6078 29.1732 171.568 1 +23519 53.1321 29.6365 186.047 1 +29529 52.0108 31.6725 171.436 1 +23535 55.041 32.486 170.68 1 +69093 54.3355 28.842 215.788 1 +11626 54.6044 35.042 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203.343 1 +24412 16.1501 41.5603 176.106 1 +24415 15.9045 41.1068 173.169 1 +24402 17.2217 42.9238 185.846 1 +72842 18.2928 42.9211 202.911 1 +72874 14.1559 43.102 172.436 1 +24409 16.2669 42.1026 179.009 1 +44437 17.6472 43.1898 171.813 1 +90289 16.5061 46.215 221.562 1 +72853 16.211 42.4277 192.854 1 +8552 14.8402 38.4771 224.748 1 +90262 15.5919 44.5938 201.212 1 +24403 17.0438 42.7155 184.868 1 +44442 17.6699 39.0317 170.224 1 +72851 16.3795 42.4794 194.738 1 +90260 14.8193 45.7074 200.915 1 +24408 16.3514 42.2771 179.994 1 +90270 16.8254 45.8621 207.192 1 +24405 16.9083 42.3271 182.866 1 +90267 18.0261 45.3347 204.835 1 +72856 16.0765 42.5722 189.959 1 +72855 16.1482 42.3982 190.959 1 +72857 15.8955 42.8286 189.001 1 +90252 15.2474 46.3916 195.726 1 +72854 16.3872 42.5707 191.899 1 +72863 14.5804 43.3093 183.167 1 +72860 15.0145 43.2045 186.189 1 +72871 14.0146 43.0392 175.406 1 +72847 16.716 42.6413 198.557 1 +90268 17.4133 45.8777 205.428 1 +90275 16.064 46.0488 211.142 1 +8556 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39.7909 177.438 1 +72438 23.469 40.0107 175.732 1 +28810 23.02 39.4812 189.303 1 +72397 20.114 40.416 174.441 1 +40521 22.715 46.3465 175.147 1 +72393 19.5062 40.9999 171.806 1 +28811 22.9603 39.6819 188.321 1 +72818 19.6482 43.2258 222.288 1 +72822 19.5833 44.1553 219.391 1 +28817 22.9923 41.9176 183.659 1 +72391 20.4479 41.4532 170.456 1 +28831 23.4773 43.1862 195.178 1 +72395 20.4242 41.1138 172.731 1 +24381 20.5899 46.8162 206.032 1 +90879 21.2646 44.7069 172.483 1 +28822 23.272 43.8856 186.522 1 +72836 19.742 44.0399 208.332 1 +90799 19.9902 46.5723 187.243 1 +28812 23.2911 39.9837 187.43 1 +72825 18.9288 44.4916 217.267 1 +28821 23.3043 43.8434 185.529 1 +28815 23.1993 40.4404 184.752 1 +28828 23.2887 43.9419 192.37 1 +72392 19.6062 41.5783 170.972 1 +72823 19.3959 44.766 218.647 1 +90877 21.1138 45.0109 170.572 1 +90892 23.0061 42.9228 184.393 1 +72423 20.835 37.7214 169.684 1 +72439 23.2338 40.67 176.445 1 +28823 23.4666 44.3293 187.408 1 +72390 20.3099 40.952 169.58 1 +24389 18.8223 45.0767 198.399 1 +24380 20.7954 46.9282 207.004 1 +40528 22.8864 46.8253 178.835 1 +72432 23.4377 38.4429 172.106 1 +28814 23.6818 40.6446 185.624 1 +40556 27.7533 45.949 182.716 1 +28843 25.327 40.6853 206.224 1 +72461 24.7768 38.7212 189.249 1 +40544 25.3565 42.0065 184.353 1 +28801 26.3188 37.8538 193.135 1 +28851 27.4985 40.4121 213.6 1 +13052 27.2887 44.4119 171.116 1 +90898 24.0356 44.1346 179.377 1 +13057 25.9022 45.8972 174.498 1 +28840 24.8684 41.097 203.343 1 +28837 24.7186 42.4088 200.713 1 +28820 23.6377 43.9379 184.6 1 +28834 24.2085 42.4831 197.768 1 +28846 26.0137 40.4536 208.942 1 +40539 24.3564 44.93 184.091 1 +72460 24.7156 38.2883 188.36 1 +28805 25.1679 38.9586 192.069 1 +40549 26.8281 43.2062 181.144 1 +90902 24.2024 44.7139 175.538 1 +72429 23.8304 38.4764 169.904 1 +40538 23.548 45.3852 183.732 1 +40504 24.3852 46.8459 181.796 1 +90897 24.1019 43.911 180.38 1 +28845 25.7307 40.1137 208.036 1 +28839 25.1261 41.6391 202.529 1 +72456 25.524 37.7083 186.569 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24.2356 38.2614 179 1 +28852 27.7423 40.5835 214.585 1 +28848 26.3516 40.6854 210.869 1 +28803 26.231 38.4188 191.534 1 +28806 24.5143 38.7621 191.348 1 +90901 24.3954 44.4836 176.505 1 +40550 26.5683 44.0926 180.757 1 +28836 24.5473 42.2986 199.718 1 +28844 25.7497 40.2772 207.048 1 +28842 25.283 40.579 205.208 1 +40568 26.9519 44.7721 190.094 1 +40560 27.0879 45.8778 185.175 1 +40543 25.3638 42.8408 184.887 1 +13051 26.5503 44.7928 170.559 1 +40537 24.2057 46.0378 183.37 1 +40565 26.6079 45.121 187.977 1 +28804 25.4238 38.0008 191.952 1 +40548 26.7396 42.4141 181.744 1 +40567 27.1168 45.3707 189.294 1 +40569 27.4666 43.8858 190.079 1 +90899 24.2488 44.2903 178.428 1 +72437 23.9258 40.047 174.829 1 +40566 26.2302 45.2944 188.859 1 +40551 25.6379 44.4211 180.534 1 +90895 24.2605 43.6833 182.329 1 +13053 26.943 44.0319 171.957 1 +72458 25.6114 38.7191 186.916 1 +40552 26.068 45.2678 180.18 1 +40541 24.3156 43.4844 185.35 1 +40563 27.612 44.5541 187.727 1 +90893 23.9304 42.9214 183.99 1 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45.568 188.343 1 +27338 32.2965 43.3567 210.393 1 +27323 32.1466 38.9621 206.895 1 +18088 30.5755 38.1521 177.003 1 +27255 29.9935 44.825 196.186 1 +28860 29.3569 39.7614 221.52 1 +27332 29.139 40.7639 208.7 1 +27330 29.2326 40.9821 207.431 1 +27328 30.2465 41.2941 206.959 1 +40571 29.0318 43.3098 190.162 1 +27340 31.8435 41.9565 211.314 1 +27331 28.4245 40.8971 208.01 1 +40558 28.4744 45.7037 184.531 1 +28854 28.7355 39.9737 215.975 1 +28853 28.2114 40.6713 215.466 1 +27322 31.358 38.5907 207.345 1 +18089 31.4388 37.6557 176.926 1 +27317 31.816 37.7408 206.069 1 +18085 30.2957 38.1465 174.415 1 +18093 30.1638 37.6877 180.057 1 +13047 28.3897 42.784 169.971 1 +27316 31.5095 37.7073 205.101 1 +27251 31.7063 44.3175 197.459 1 +18083 30.6296 37.7603 172.509 1 +40570 28.3071 43.828 190.618 1 +27341 32.5646 41.9233 210.618 1 +27257 30.1987 46.5575 196.809 1 +18081 31.2802 37.5654 170.871 1 +40574 28.6671 43.6764 188.163 1 +18084 30.199 37.9408 173.423 1 +13048 28.6404 43.5298 170.593 1 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180.259 1 +27355 36.0765 43.9359 216.884 1 +27356 36.8057 43.3608 216.477 1 +27293 35.9452 42.4334 205.604 1 +27363 36.1601 44.8228 218.885 1 +27274 36.6074 44.7574 197.363 1 +27270 35.1262 46.5458 195.265 1 +27281 34.3219 44.18 202.025 1 +27311 34.6498 38.4584 206.892 1 +27314 33.0705 38.7516 205.234 1 +27312 34.6718 38.3905 205.926 1 +27353 34.6478 42.9641 217.61 1 +66476 36.3071 45.1996 179.366 1 +27371 37.2004 43.6655 222.869 1 +27364 35.2537 44.4364 218.701 1 +27285 33.6228 41.7378 203.012 1 +27280 34.3512 43.7947 201.093 1 +27268 34.7936 46.1961 196.288 1 +27287 34.3429 42.0143 204.063 1 +27271 35.4464 45.5962 195.398 1 +27276 35.6315 44.4681 198.728 1 +27354 35.1478 43.6639 217.09 1 +27366 36.2137 44.9515 219.97 1 +27292 35.3257 43.2024 205.758 1 +27342 33.3146 42.5998 210.674 1 +66474 36.2305 46.4725 179.702 1 +27369 36.3457 44.5112 222.455 1 +66478 37.3217 44.5209 178.642 1 +66475 35.5295 45.7471 179.63 1 +27351 33.7813 42.6974 216.399 1 +27370 36.2845 43.511 222.453 1 +27279 34.7401 44.1156 200.203 1 +27313 34.0236 38.5273 205.22 1 +27290 33.7869 42.915 204.92 1 +27284 33.1525 42.5908 202.73 1 +27283 33.4752 43.4222 202.276 1 +27275 35.7086 44.731 197.783 1 +27272 36.3156 45.5932 195.83 1 +27345 34.6322 41.2474 212.484 1 +27310 33.8388 38.0235 207.26 1 +27273 36.131 44.8669 196.471 1 +27278 35.5842 43.8055 199.812 1 +27352 33.7115 43.0953 217.324 1 +27282 33.9046 44.0751 202.93 1 +27286 33.7659 41.2629 203.886 1 +66471 36.7243 44.907 181.802 1 +27349 33.0733 41.865 215.973 1 +27347 33.8502 41.5246 214.217 1 +27348 33.3459 41.8363 214.995 1 +66450 37.124 41.4477 184.167 1 +27304 36.6559 37.4842 206.337 1 +27309 33.7377 38.109 208.248 1 +66451 37.5379 42.326 183.967 1 +66494 40.1756 39.7601 174.402 1 +66455 39.2007 42.585 184.592 1 +66496 39.6268 39.254 176.112 1 +66479 37.8436 44.6972 177.804 1 +73116 41.4967 40.1704 220.329 1 +66442 39.0011 38.3185 188.403 1 +66498 38.7948 40.3949 175.735 1 +13346 41.8816 44.9298 195.719 1 +27376 39.8302 44.5115 220.094 1 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176.578 1 +27379 40.3283 45.6446 218.637 1 +66458 38.7613 43.5369 186.182 1 +89145 41.5677 45.1127 203.194 1 +66457 38.9512 42.5716 186.052 1 +91500 41.1935 38.5492 178.844 1 +66459 39.1595 44.4326 186.373 1 +66456 39.3571 43.1954 185.372 1 +27378 39.6618 46.0274 219.271 1 +66487 40.4386 41.1014 178.443 1 +66491 40.6909 41.7141 174.85 1 +87195 41.0025 41.8758 180.111 1 +87182 41.4334 44.3476 173.892 1 +27295 37.6959 41.6491 205.91 1 +66486 40.0077 41.3821 179.278 1 +66461 39.4314 45.5292 184.834 1 +66462 40.2139 45.4231 184.166 1 +91499 40.3207 38.9411 178.548 1 +66467 37.9795 46.365 184.026 1 +73117 41.2452 41.155 220.236 1 +66452 38.2245 42.4306 183.222 1 +66482 38.8558 43.6269 178.004 1 +66463 40.3097 46.2762 183.616 1 +66453 38.9428 41.881 183.63 1 +66484 38.8565 42.2504 178.072 1 +66445 38.1458 39.3114 186.225 1 +87192 41.3986 43.1718 181.078 1 +66441 38.0369 37.9961 188.369 1 +66495 40.1569 39.2598 175.264 1 +87193 40.5698 42.7634 180.731 1 +87190 42.1765 44.5126 179.915 1 +27359 37.6633 45.6078 216.249 1 +66492 41.1791 40.8369 174.731 1 +66443 39.2384 38.6806 187.491 1 +66488 40.5007 41.649 177.615 1 +66485 39.2236 41.8841 178.951 1 +66499 38.3705 40.4363 174.807 1 +66469 37.9002 45.5165 183.017 1 +66481 39.2036 43.6167 177.088 1 +87181 41.5596 44.3297 172.892 1 +13348 41.8341 43.8448 194.853 1 +27380 39.8889 46.4646 218.296 1 +66480 38.3362 44.1326 177.114 1 +87198 42.0432 41.587 179.642 1 +66483 39.5893 42.9635 178.139 1 +66490 40.9283 42.0708 175.76 1 +89144 42.0526 45.5253 202.458 1 +87189 42.0334 44.1331 179.004 1 +13341 40.7565 46.6837 192.765 1 +87197 42.1713 40.6064 179.615 1 +27357 37.5753 43.9519 216.729 1 +27381 39.4965 46.8839 217.463 1 +66470 37.478 45.4561 182.123 1 +73109 44.1095 40.9006 218.449 1 +73090 42.6793 45.3954 211.079 1 +13363 46.0989 41.202 191.237 1 +57058 44.0247 42.4172 221.882 1 +73124 45.0021 40.2641 220.903 1 +57089 44.3393 45.6754 216.116 1 +57083 44.4728 44.7567 220.064 1 +57078 42.533 46.2222 223.414 1 +57060 43.2349 42.2865 223.711 1 +13321 44.5439 46.6944 178.173 1 +87215 44.7951 39.9157 175.201 1 +87219 44.9142 39.3431 172.444 1 +73098 43.3206 44.2103 214.09 1 +87180 42.351 44.7691 173.299 1 +87188 42.5562 44.2725 178.169 1 +13368 46.1024 43.4909 192.771 1 +57080 43.468 45.0478 222.325 1 +89140 44.0997 46.5912 201.289 1 +87206 46.3748 39.8504 178.153 1 +57081 43.6725 44.3219 221.704 1 +87179 42.5717 44.0878 172.572 1 +87205 45.8351 39.9632 178.961 1 +87184 42.37 43.7346 175.125 1 +73154 46.5697 46.1972 221.878 1 +13358 45.1299 40.7515 192.981 1 +57054 45.5595 42.6987 218.329 1 +73089 42.1061 45.7382 210.348 1 +73152 45.5717 45.3368 220.493 1 +73086 44.038 46.2165 209.227 1 +57098 45.9015 43.3098 212.471 1 +87185 42.5246 43.7896 176.104 1 +73110 44.9477 40.3995 218.662 1 +73156 45.6887 46.012 223.009 1 +87202 44.4593 41.2163 179.508 1 +73095 44.5603 43.441 211.79 1 +57087 44.5341 45.0794 217.162 1 +73122 44.2103 40.4578 221.942 1 +87213 45.0635 40.7821 174.426 1 +87204 45.4736 40.3129 178.123 1 +87203 45.1179 40.8502 178.879 1 +73093 43.5277 44.0489 210.661 1 +57079 42.7124 45.6323 222.62 1 +87201 44.6037 41.6757 180.405 1 +13349 42.2515 42.9289 194.771 1 +73143 46.5881 46.6466 215.693 1 +13361 45.6357 42.0966 192.071 1 +73151 46.366 44.8797 220.086 1 +73107 43.9267 42.3714 218.608 1 +87199 42.9507 41.2382 179.796 1 +73129 46.2126 39.6355 219.112 1 +13359 45.9466 41.2245 193.295 1 +87175 43.8942 43.7663 169.623 1 +57105 44.5104 41.0981 209.806 1 +73094 44.4704 43.772 210.866 1 +73103 43.4944 44.5575 216.961 1 +73158 45.8001 44.2553 222.955 1 +73106 43.5924 43.3241 218.702 1 +73130 46.5766 40.1135 218.329 1 +13352 42.767 42.5006 196.827 1 +73100 42.9307 45.2238 214.994 1 +57095 46.2085 45.2575 214.134 1 +13376 46.176 45.2913 194.887 1 +13377 46.9906 45.2151 195.484 1 +13357 44.3894 40.6347 193.593 1 +73099 42.4463 44.5984 214.401 1 +57077 42.995 46.201 224.3 1 +13371 46.2968 45.4125 192.898 1 +73102 42.8055 44.4725 216.227 1 +13350 42.1714 42.9986 195.764 1 +13370 45.5272 44.8066 193.214 1 +57085 44.6664 44.2428 218.652 1 +13327 44.2122 46.3057 182.808 1 +73087 43.7836 45.246 209.36 1 +73141 45.9859 44.938 215.381 1 +73153 45.834 45.8785 221.291 1 +87217 44.5381 39.337 173.6 1 +57090 43.7767 46.4765 215.944 1 +57088 44.5709 44.7047 216.234 1 +73111 44.8338 39.386 218.766 1 +13328 44.5148 46.052 183.743 1 +87200 43.598 41.4716 180.503 1 +57086 44.7322 45.0966 218.117 1 +57107 44.2186 39.964 208.646 1 +73121 43.7638 40.7141 221.061 1 +73091 42.2407 44.7751 211.749 1 +73112 43.8579 39.5896 218.753 1 +87208 46.096 39.2974 177.301 1 +73123 44.9512 41.0039 221.575 1 +73097 43.9718 43.9962 213.341 1 +87220 43.9727 39.2607 172.164 1 +57109 44.8146 38.2227 208.891 1 +57059 43.6895 42.3215 222.825 1 +57092 44.2148 46.1404 214.161 1 +73155 46.6312 46.3716 222.875 1 +87212 45.9053 40.9646 174.919 1 +73140 45.9474 43.9666 215.34 1 +13355 43.3969 41.8592 194.252 1 +89142 42.4292 46.7459 201.621 1 +13325 44.3678 46.5394 180.848 1 +73132 46.6272 40.7819 216.651 1 +73119 42.5292 41.1344 220.527 1 +73157 45.7922 45.1125 223.413 1 +73142 46.0833 45.9358 215.19 1 +57099 46.6826 43.3367 211.87 1 +57084 44.1687 44.0205 219.471 1 +57056 44.9261 42.2753 220.149 1 +73138 46.1776 42.9388 215.511 1 +57097 46.4575 44.1257 212.611 1 +73096 44.4117 44.1663 212.465 1 +57106 43.9664 40.2954 209.554 1 +57104 45.5211 40.8775 209.933 1 +73120 43.3569 40.7495 220.132 1 +73092 43.1246 44.3796 211.519 1 +57053 46.1985 42.7348 217.545 1 +57094 45.2743 45.0579 214.407 1 +73105 43.3926 44.2862 218.513 1 +57103 46.1828 41.6367 210.018 1 +13356 43.8076 41.4399 193.434 1 +89143 42.472 45.7282 201.573 1 +13354 43.1931 41.9086 195.249 1 +87218 45.1622 40.0028 173.179 1 +89139 43.3304 46.7749 200.699 1 +87209 45.4504 39.7271 176.637 1 +87176 43.4552 43.1929 170.312 1 +73150 46.5555 45.1231 219.122 1 +57096 46.2617 44.4664 213.523 1 +13353 42.8113 41.7901 196.16 1 +87177 43.4315 43.3625 171.287 1 +73126 46.1988 39.2584 221.915 1 +13375 45.6163 46.1269 194.848 1 +87211 45.9485 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35.6661 20.3288 239.278 1 +73750 33.179 27.2451 268.449 1 +4688 33.0734 22.4748 244.197 1 +73746 33.3179 27.6196 265.108 1 +50042 33.6412 21.5076 238.312 1 +50072 34.8116 22.7989 236.862 1 +50071 35.5989 23.3882 237.064 1 +74291 35.9198 27.7726 264.455 1 +50063 37.0444 23.698 236.563 1 +50058 33.5747 26.3454 235.918 1 +50062 36.2097 24.2457 236.525 1 +3168 34.0614 28.0946 261.979 1 +50075 33.6355 21.4059 235.277 1 +3108 33.1943 20.4101 261.479 1 +3169 33.9318 27.8813 262.947 1 +4685 33.3807 22.8529 246.714 1 +3167 33.5369 28.103 261.143 1 +50076 33.7703 20.6344 234.68 1 +74300 37.0757 27.3651 268.529 1 +74297 37.1596 25.3575 268.165 1 +50078 33.6485 20.0646 232.903 1 +4642 37.0802 25.3605 263.7 1 +73717 33.1004 23.3257 272.715 1 +4691 33.2159 24.3589 243.189 1 +50055 32.8446 25.3225 234.792 1 +50080 33.4533 19.4276 231.021 1 +50081 33.2286 18.7037 230.371 1 +3102 34.303 18.7166 264.454 1 +39203 40.5534 20.2402 277.775 1 +51217 38.4141 20.5861 266.201 1 +56965 41.1776 21.5856 250.705 1 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24.4601 392.655 1 +94963 35.8871 19.878 358.654 1 +57502 36.4051 22.9289 365.301 1 +6828 33.5931 20.8706 378.255 1 +14771 35.6401 20.8842 344.724 1 +57513 34.9216 27.9557 366.562 1 +4821 33.1058 26.1164 338.783 1 +4812 35.5317 26.8498 343.317 1 +6826 35.0196 21.9618 378.89 1 +6955 35.0341 25.9387 392.183 1 +94958 34.1281 21.9558 357.504 1 +6814 32.7562 20.2693 381.252 1 +6813 33.3362 20.4764 382.033 1 +39011 37.444 19.1731 339.256 1 +6859 34.0914 19.2505 369.447 1 +6832 32.9302 21.0022 376.314 1 +6945 37.1602 21.9439 388.852 1 +39012 36.971 20.0062 339.564 1 +39002 37.0957 19.4039 337.818 1 +25968 36.7181 27.8538 393.978 1 +4819 33.4618 25.2332 339.643 1 +4803 37.4294 27.5305 350.067 1 +94972 36.7529 18.9333 356.128 1 +57584 37.4791 26.5928 380.811 1 +14758 40.8501 26.6417 341.902 1 +6940 38.941 19.7436 387.078 1 +14779 40.046 18.9884 343.28 1 +67637 40.9862 19.341 367.174 1 +57562 39.5648 25.0666 371.83 1 +67665 40.0227 18.8754 358.407 1 +6959 37.5996 25.0356 393.392 1 +5579 40.6947 22.825 362.721 1 +4793 39.2687 24.0863 350.042 1 +57561 39.4111 25.9496 372.181 1 +14766 38.9185 23.328 343.881 1 +14776 37.9766 20.6149 344.561 1 +14767 37.9275 23.1882 343.88 1 +6941 38.0577 19.4151 387.42 1 +4788 38.8293 24.0999 348.012 1 +14761 39.9171 24.8132 342.02 1 +57568 39.0431 24.9663 374.596 1 +4801 38.8787 27.8596 350.213 1 +5578 40.9014 22.0593 363.326 1 +4792 38.3295 24.103 349.757 1 +5548 38.7862 20.0603 378.563 1 +57560 38.5248 26.4406 372.119 1 +5549 37.9025 19.596 378.381 1 +14763 38.3179 24.2025 341.929 1 +5550 37.4089 19.8556 377.573 1 +57563 39.1327 24.9545 372.734 1 +4799 40.5193 27.4783 350.481 1 +57585 38.3723 26.1718 380.615 1 +67655 41.9714 18.8832 359.253 1 +14765 39.4547 23.7659 343.148 1 +5554 39.2622 19.5954 376.043 1 +5576 41.7374 21.0692 364.421 1 +4784 42.0381 24.7497 348.213 1 +57559 37.7479 26.7676 371.556 1 +57564 39.6981 24.1611 372.932 1 +14755 41.214 28.0293 344.033 1 +5544 39.542 19.3413 377.842 1 +4794 39.8846 24.6927 350.534 1 +25963 38.1965 26.031 393.8 1 +57567 38.926 23.9903 374.348 1 +14783 42.2687 20.5151 342.058 1 +67670 39.5105 22.7537 357.25 1 +6938 39.3435 19.3842 385.761 1 +57586 39.3175 26.0481 380.821 1 +4795 39.3701 25.472 350.845 1 +14760 40.7623 24.8922 341.459 1 +5558 39.4863 18.8028 372.688 1 +57587 38.907 26.6663 381.455 1 +4796 39.2641 26.2985 351.415 1 +5552 37.8527 19.8058 376.158 1 +4791 38.5227 23.1592 349.921 1 +4798 39.7687 27.2963 351.106 1 +25964 37.5661 26.7808 393.952 1 +67673 39.394 22.6733 360.02 1 +57572 37.995 23.6361 376.651 1 +67679 40.0318 19.8604 362.913 1 +67671 39.2756 22.96 358.211 1 +67672 39.579 23.1089 359.145 1 +5555 39.858 19.1761 375.382 1 +5556 39.6195 19.2484 374.389 1 +67640 41.6789 18.7005 366.414 1 +5546 40.5555 19.9076 379.017 1 +57569 38.9485 24.3857 375.372 1 +4789 37.9359 23.7805 348.285 1 +4802 38.3002 27.1084 349.972 1 +39020 40.3696 21.9099 337.899 1 +14756 41.3833 27.176 343.537 1 +67669 40.3484 22.1743 357.396 1 +57588 38.4742 27.0233 382.295 1 +39016 39.6849 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38.2476 23.1311 348.964 1 +5580 40.6017 23.5367 361.975 1 +14781 41.0987 20.1709 342.192 1 +6937 39.402 18.8238 386.622 1 +57566 39.8991 23.7984 374.386 1 +57576 38.1914 24.2577 378.583 1 +5553 38.6499 20.3763 375.915 1 +39013 37.9192 20.2655 339.555 1 +67641 41.4967 19.1746 365.536 1 +57570 38.3835 23.5963 375.155 1 +67674 40.2502 22.6804 360.521 1 +67668 40.2818 21.2003 357.655 1 +5581 40.9847 23.4739 361.066 1 +4785 41.3543 24.6405 347.462 1 +67675 40.2186 22.0901 361.32 1 +5577 40.9283 21.6202 364.249 1 +39015 38.7069 19.9134 338.944 1 +57578 37.7545 25.1774 378.626 1 +57583 37.6037 26.6121 379.819 1 +39017 39.8242 19.443 338.365 1 +57589 37.627 27.0811 381.754 1 +57571 37.7513 23.196 375.809 1 +5551 37.5755 19.1555 376.844 1 +39018 40.3824 20.1288 337.946 1 +14822 42.0634 19.9496 345.351 1 +5575 42.2716 20.277 364.135 1 +61293 44.6614 22.1622 376.833 1 +51291 44.5009 21.488 362.639 1 +61300 43.1649 23.6673 380.578 1 +5621 46.1075 27.4869 346.276 1 +69532 45.2068 20.0602 381.437 1 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28.4042 374.238 1 +26891 28.9115 33.5756 372.451 1 +26908 31.098 35.312 382.154 1 +86998 28.9042 36.9146 392.615 1 +26919 32.0935 32.9875 384.965 1 +26892 29.6864 33.6848 373.018 1 +26914 31.9621 35.452 383.86 1 +40773 30.8891 36.3953 352.5 1 +84734 32.4681 32.2368 341.486 1 +57526 30.77 30.1317 373.414 1 +57524 32.5713 30.592 372.777 1 +26943 28.6899 30.6962 386.798 1 +25140 28.3794 30.436 391.009 1 +25136 29.4574 28.7901 387.828 1 +25313 32.3942 37.3407 369.179 1 +57525 31.626 30.3111 372.921 1 +26897 28.8058 34.9277 375.309 1 +84736 31.2274 31.4715 341.467 1 +26927 28.8771 36.3926 387.654 1 +26913 31.0447 35.8252 383.862 1 +25135 29.6715 28.529 386.89 1 +86997 28.6851 36.5495 391.704 1 +84742 31.5893 31.7844 338.618 1 +40770 30.2945 37.2212 354.479 1 +26966 29.1846 28.2152 391.555 1 +25311 32.1974 36.8758 368.098 1 +25144 28.5022 32.4238 394.158 1 +40772 31.2474 36.135 353.393 1 +84746 30.3383 33.2403 338.285 1 +40781 31.2827 36.7093 346.62 1 +26921 30.6578 33.7407 385.688 1 +26916 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37.3733 31.7178 391.099 1 +57550 36.684 29.2114 374.626 1 +25999 36.4876 34.015 389.996 1 +84729 34.2827 33.6212 341.397 1 +57592 37.0242 29.7515 381.779 1 +25993 35.8237 31.1101 391.726 1 +25305 36.8313 36.7309 368.02 1 +57522 33.6569 29.6679 372.114 1 +25315 33.5193 36.5218 370.345 1 +84730 33.2858 33.7407 341.182 1 +25316 33.7127 36.1126 371.262 1 +84726 36.1504 34.9207 340 1 +25309 33.7579 37.0668 367.919 1 +57591 36.7098 28.8047 381.628 1 +25310 32.8948 37.4422 367.611 1 +57595 36.7737 31.5231 382.864 1 +57517 35.3398 29.5099 369.221 1 +57519 35.4989 30 370.248 1 +25308 34.5108 36.9099 368.556 1 +57549 37.1889 28.3915 374.866 1 +84728 34.3629 34.4568 340.796 1 +57594 36.828 30.6046 382.486 1 +25994 36.0542 30.4671 390.987 1 +40784 33.3111 36.2623 346.465 1 +57627 36.2876 36.3533 383.303 1 +57551 36.9112 29.1148 373.645 1 +25992 36.4163 30.4238 392.118 1 +57521 34.0224 29.5086 371.208 1 +57518 35.4876 30.477 369.396 1 +25995 36.6804 31.1614 390.651 1 +25312 32.8747 36.5802 368.748 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b/example/jube/jureca.sbatch.in new file mode 100644 index 0000000000000000000000000000000000000000..59ec96734a7e7406fd973c5fbd64db91add99785 --- /dev/null +++ b/example/jube/jureca.sbatch.in @@ -0,0 +1,11 @@ +#!/bin/bash -x +#SBATCH --account=#account# +#SBATCH --ntasks-per-node=#tpn# +#SBATCH --ntasks=#tasks# +#SBATCH --output=#outfile# +#SBATCH --error=#errfile# +#SBATCH --time=#time# +#SBATCH --partition=batch + +#exec# +touch #done# diff --git a/include/ALL.hpp b/include/ALL.hpp index c64e9089471ed939db0c3f33989a32af4776d9b1..430709ada165267b268173bc72f3ce5c9d342a5c 100644 --- a/include/ALL.hpp +++ b/include/ALL.hpp @@ -34,6 +34,9 @@ POSSIBILITY OF SUCH DAMAGE. #include "ALL_Point.hpp" #include "ALL_CustomExceptions.hpp" #include "ALL_Tensor.hpp" +#ifdef ALL_VORONOI +#include "ALL_Voronoi.hpp" +#endif #include "ALL_Staggered.hpp" #include "ALL_Unstructured.hpp" #include <vector> @@ -67,10 +70,8 @@ enum ALL_LB_t : int TENSOR = 1, // unstructured-mesh load balancing UNSTRUCTURED = 2, - // cell based load balancing - CELL = 3, // voronoi cell based load balancing - VORONOI = 4 + VORONOI = 3 }; // T = data type for vertices, W data type for work @@ -83,6 +84,8 @@ template <class T, class W> class ALL #ifdef ALL_VTK_OUTPUT vtk_init(false), #endif + balancer(NULL), + loadbalancing_step(0), dimension(3) { // determine correct MPI data type for template T @@ -167,11 +170,17 @@ template <class T, class W> class ALL // neighbors int get_n_neighbors(ALL_LB_t); - // provide list of neighbors + // provide list of neighbors (ranks) void get_neighbors(ALL_LB_t,std::vector<int>&); + // provide a list of neighbor vertices (VORONOI only) + void get_neighbor_vertices(ALL_LB_t,std::vector<T>&); // provide list of neighbors in each direction void get_neighbors(ALL_LB_t,int**); + // set system size + // (x_min, x_max, y_min, y_max, z_min, z_max) + void set_sys_size(ALL_LB_t,std::vector<T>&); + #ifdef ALL_VTK_OUTPUT // print outlines and points within domain void print_vtk_outlines(int); @@ -225,6 +234,8 @@ template <class T, class W> class ALL MPI_Datatype mpi_data_type_T; MPI_Datatype mpi_data_type_W; + int loadbalancing_step; + #ifdef ALL_VTK_OUTPUT bool vtk_init; vtkMPIController* controller; @@ -242,9 +253,9 @@ template <class T, class W> void ALL<T,W>::set_vertices(std::vector<ALL_Point<T> { int dim = inp.at(0).get_dimension(); if (dim != dimension) throw ALL_Point_Dimension_Missmatch_Exception( - "ALL.hpp", - "ALL<T>::set_vertices(std::vector<ALL_Point<T>>)", - 178, + __FILE__, + __func__, + __LINE__, "Dimension of ALL_Points in input vector do not match dimension of ALL object."); // clean old vertices (overwrite) vertices = inp; @@ -254,9 +265,9 @@ template <class T, class W> void ALL<T,W>::set_vertices(std::vector<ALL_Point<T> template <class T, class W> void ALL<T,W>::set_vertices(const int n, const int dim, const T* inp) { if (dim != dimension) throw ALL_Point_Dimension_Missmatch_Exception( - "ALL.hpp", - "ALL<T>::set_vertices(const int, const int, const T*)", - 186, + __FILE__, + __func__, + __LINE__, "Dimension of ALL_Points in input vector do not match dimension of ALL object."); ALL_Point<double> tmp(dim); vertices = std::vector<ALL_Point<double>>(n,tmp); @@ -333,16 +344,17 @@ template <class T, class W> void ALL<T,W>::create_balancer(ALL_LB_t method) case ALL_LB_t::UNSTRUCTURED: balancer = new ALL_Unstructured_LB<T,W>(dimension,work_array->at(0),gamma); break; - case ALL_LB_t::CELL: - balancer = new ALL_Unstructured_LB<T,W>(dimension,work_array->at(0),gamma); - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + balancer = new ALL_Voronoi_LB<T,W>(dimension,work_array->at(0),gamma); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::create_balancer(ALL_LB_t)", - 165, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } } @@ -372,23 +384,25 @@ template <class T, class W> void ALL<T,W>::setup(ALL_LB_t method) ((ALL_Staggered_LB<T,W>*)balancer)->setup(communicator); break; case ALL_LB_t::UNSTRUCTURED: - //if (balancer) delete (ALL_Unstructured_LB<T,W>*)balancer; + if (balancer) delete (ALL_Unstructured_LB<T,W>*)balancer; balancer = new ALL_Unstructured_LB<T,W>(dimension,work_array->at(0),gamma); ((ALL_Unstructured_LB<T,W>*)balancer)->set_vertices(vertices); ((ALL_Unstructured_LB<T,W>*)balancer)->setup(communicator); break; - case ALL_LB_t::CELL: - if (!balancer) balancer = new ALL_Unstructured_LB<T,W>(dimension,work_array->at(0),gamma); - ((ALL_Unstructured_LB<T,W>*)balancer)->set_vertices(vertices); - ((ALL_Unstructured_LB<T,W>*)balancer)->setup(communicator); - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + if (balancer) delete (ALL_Voronoi_LB<T,W>*)balancer; + balancer = new ALL_Voronoi_LB<T,W>(dimension,work_array->at(0),gamma); + ((ALL_Voronoi_LB<T,W>*)balancer)->set_vertices(vertices); + ((ALL_Voronoi_LB<T,W>*)balancer)->setup(communicator); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::setup(ALL_LB_t)", - 165, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } } @@ -414,16 +428,17 @@ template <class T, class W> void ALL<T,W>::setup_balancer(ALL_LB_t method) case ALL_LB_t::UNSTRUCTURED: ((ALL_Unstructured_LB<T,W>*)balancer)->setup(communicator); break; - case ALL_LB_t::CELL: - ((ALL_Unstructured_LB<T,W>*)balancer)->setup(communicator); - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + ((ALL_Voronoi_LB<T,W>*)balancer)->setup(communicator); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::setup(ALL_LB_t)", - 165, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } } @@ -438,11 +453,14 @@ template <class T, class W> void ALL<T,W>::balance(ALL_LB_t method, bool interna { try { + n_vertices = vertices.size(); + /* n_vertices = 2; - if (method == ALL_LB_t::UNSTRUCTURED || method == ALL_LB_t::CELL) + if (method == ALL_LB_t::UNSTRUCTURED) { n_vertices = 8; } + */ std::vector<T> result(n_vertices*dimension); switch(method) { @@ -547,20 +565,26 @@ template <class T, class W> void ALL<T,W>::balance(ALL_LB_t method, bool interna ((ALL_Unstructured_LB<T,W>*)balancer)->set_vertices(vertices); result_vertices = vertices; ((ALL_Unstructured_LB<T,W>*)balancer)->balance(); - ((ALL_Unstructured_LB<T,W>*)balancer)->get_shifted_vertices(result_vertices); break; - case ALL_LB_t::CELL: - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + ((ALL_Voronoi_LB<T,W>*)balancer)->set_vertices(vertices); + ((ALL_Voronoi_LB<T,W>*)balancer)->set_step(loadbalancing_step); + result_vertices = vertices; + ((ALL_Voronoi_LB<T,W>*)balancer)->balance(); + ((ALL_Voronoi_LB<T,W>*)balancer)->get_shifted_vertices(result_vertices); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::balance(ALL_LB_t)", - 196, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } + loadbalancing_step++; } catch(ALL_Custom_Exception e) { @@ -584,16 +608,17 @@ template <class T, class W> void ALL<T,W>::cleanup(ALL_LB_t method) case ALL_LB_t::UNSTRUCTURED: delete((ALL_Unstructured_LB<T,W>*)balancer); break; - case ALL_LB_t::CELL: - delete((ALL_Unstructured_LB<T,W>*)balancer); - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + delete((ALL_Voronoi_LB<T,W>*)balancer); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::balance(ALL_LB_t)", - 263, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } } @@ -620,16 +645,17 @@ template <class T, class W> int ALL<T,W>::get_n_neighbors(ALL_LB_t method) case ALL_LB_t::UNSTRUCTURED: ((ALL_Unstructured_LB<T,W>*)balancer)->get_neighbors(neig); break; - case ALL_LB_t::CELL: - ((ALL_Unstructured_LB<T,W>*)balancer)->get_neighbors(neig); - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + ((ALL_Voronoi_LB<T,W>*)balancer)->get_neighbors(neig); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::get_neighbors(ALL_LB_t,std::vector<int>&)", - 335, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } } @@ -641,6 +667,24 @@ template <class T, class W> int ALL<T,W>::get_n_neighbors(ALL_LB_t method) return neig.size(); } +template <class T, class W> void ALL<T,W>::get_neighbor_vertices(ALL_LB_t method, std::vector<T>& nv) +{ + switch(method) + { + case ALL_LB_t::TENSOR: + break; + case ALL_LB_t::STAGGERED: + break; + case ALL_LB_t::UNSTRUCTURED: + break; + case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + ((ALL_Voronoi_LB<T,W>*)balancer)->get_neighbor_vertices(nv); +#endif + break; + } +} + template <class T, class W> void ALL<T,W>::get_neighbors(ALL_LB_t method, std::vector<int>& neig) { try @@ -656,16 +700,17 @@ template <class T, class W> void ALL<T,W>::get_neighbors(ALL_LB_t method, std::v case ALL_LB_t::UNSTRUCTURED: ((ALL_Unstructured_LB<T,W>*)balancer)->get_neighbors(neig); break; - case ALL_LB_t::CELL: - ((ALL_Unstructured_LB<T,W>*)balancer)->get_neighbors(neig); - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + ((ALL_Voronoi_LB<T,W>*)balancer)->get_neighbors(neig); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::get_neighbors(ALL_LB_t,std::vector<int>&)", - 335, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } } @@ -691,15 +736,17 @@ template <class T, class W> void ALL<T,W>::get_neighbors(ALL_LB_t method, int** case ALL_LB_t::UNSTRUCTURED: ((ALL_Unstructured_LB<T,W>*)balancer)->get_neighbors(neig); break; - case ALL_LB_t::CELL: - break; case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + ((ALL_Voronoi_LB<T,W>*)balancer)->get_neighbors(neig); +#endif break; default: - throw ALL_Invalid_Argument_Exception( "ALL.hpp", - "ALL<T,W>::get_neighbors(ALL_LB_t,int**)", - 364, - "Unknown type of loadbalancing passed."); + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); break; } } @@ -710,6 +757,32 @@ template <class T, class W> void ALL<T,W>::get_neighbors(ALL_LB_t method, int** } } +template <class T, class W> void ALL<T,W>::set_sys_size(ALL_LB_t method, std::vector<T>& s_size) +{ + switch(method) + { + case ALL_LB_t::TENSOR: + break; + case ALL_LB_t::STAGGERED: + break; + case ALL_LB_t::UNSTRUCTURED: + break; + case ALL_LB_t::VORONOI: +#ifdef ALL_VORONOI + ((ALL_Voronoi_LB<T,W>*)balancer)->set_sys_size(s_size); +#endif + break; + default: + throw ALL_Invalid_Argument_Exception( + __FILE__, + __func__, + __LINE__, + "Unknown type of loadbalancing passed."); + break; + } + +} + #ifdef ALL_VTK_OUTPUT template <class T, class W> void ALL<T,W>::print_vtk_outlines(int step) { diff --git a/include/ALL_Point.hpp b/include/ALL_Point.hpp index c8b2cb0553598c0a8b4abcb98f495ca9721eb26a..c9e030d4aea5558eff30df619aed3992525117c3 100644 --- a/include/ALL_Point.hpp +++ b/include/ALL_Point.hpp @@ -188,9 +188,11 @@ template <class T> double ALL_Point<T>::d(ALL_Point<T> p) { double distance = 0.0; int d_p = p.get_dimension(); - if (p != dimension) throw ALL_Point_Dimension_Missmatch_Exception("ALL_Point.hpp", - "ALL_Point<T>::d(ALL_Point<T>)", - 120); + if (p != dimension) throw ALL_Point_Dimension_Missmatch_Exception( + __FILE__, + __func__, + __LINE__ + ); for (int i = 0; i < dimension; ++i) { distance += std::pow(coordinates.at(i) - p.get_coordinate(i), 2.0); @@ -203,9 +205,11 @@ template <class T> double ALL_Point<T>::d_1(ALL_Point<T> p) { double distance = 0.0; int d_p = p.get_dimension(); - if (p != dimension) throw ALL_Point_Dimension_Missmatch_Exception("ALL_Point.hpp", - "ALL_Point<T>::d(ALL_Point<T>)", - 135); + if (p != dimension) throw ALL_Point_Dimension_Missmatch_Exception( + __FILE__, + __func__, + __LINE__ + ); for (int i = 0; i < dimension; ++i) { distance += std::abs(coordinates->at(i) - p.get_coordinate(i)); diff --git a/include/ALL_Staggered.hpp b/include/ALL_Staggered.hpp index be2bb91ee0b8a2603fa2840a6541f081880d0b9f..39e86f87d968989784b953d080354080c646e717 100644 --- a/include/ALL_Staggered.hpp +++ b/include/ALL_Staggered.hpp @@ -194,9 +194,10 @@ template <class T, class W> void ALL_Staggered_LB<T,W>::setup(MPI_Comm comm) MPI_Topo_test(comm, &status); if (status != MPI_CART) { - throw ALL_Invalid_Comm_Type_Exception("ALL_Staggered.hpp", - "ALL_Staggered_LB<T,W>::setup(int)", - 123, + throw ALL_Invalid_Comm_Type_Exception( + __FILE__, + __func__, + __LINE__, "Cartesian MPI communicator required, passed communicator is not cartesian"); } @@ -234,9 +235,10 @@ template <class T, class W> void ALL_Staggered_LB<T,W>::setup(MPI_Comm comm) else if (std::is_same<T,long>::value) mpi_data_type_T = MPI_LONG; else { - throw ALL_Invalid_Comm_Type_Exception("ALL_Staggered.hpp", - "ALL_Staggered_LB<T,W>::setup(int)", - 207, + throw ALL_Invalid_Comm_Type_Exception( + __FILE__, + __func__, + __LINE__, "Invalid data type for boundaries given (T)"); } @@ -247,9 +249,10 @@ template <class T, class W> void ALL_Staggered_LB<T,W>::setup(MPI_Comm comm) else if (std::is_same<W,long>::value) mpi_data_type_W = MPI_LONG; else { - throw ALL_Invalid_Comm_Type_Exception("ALL_Staggered.hpp", - "ALL_Staggered_LB<T,W>::setup(int)", - 217, + throw ALL_Invalid_Comm_Type_Exception( + __FILE__, + __func__, + __LINE__, "Invalid data type for work given (W)"); } diff --git a/include/ALL_Tensor.hpp b/include/ALL_Tensor.hpp index cb629f36eec9d0d25dfedf5d1745ecce2148d77c..d8f333f2eae03465b9529917da57bd55c95060d7 100644 --- a/include/ALL_Tensor.hpp +++ b/include/ALL_Tensor.hpp @@ -189,9 +189,10 @@ template <class T, class W> void ALL_Tensor_LB<T,W>::setup(MPI_Comm comm) MPI_Topo_test(comm, &status); if (status != MPI_CART) { - throw ALL_Invalid_Comm_Type_Exception("ALL_Tensor.hpp", - "ALL_Tensor_LB<T,W>::setup(int)", - 123, + throw ALL_Invalid_Comm_Type_Exception( + __FILE__, + __func__, + __LINE__, "Cartesian MPI communicator required, passed communicator not cartesian"); } diff --git a/include/ALL_Unstructured.hpp b/include/ALL_Unstructured.hpp index c47dce0b3fea49f8b37300e9e42cdf3fdbe6fe81..f6797558361ad1efaec0af6fa450ead8096b8f1a 100644 --- a/include/ALL_Unstructured.hpp +++ b/include/ALL_Unstructured.hpp @@ -249,9 +249,10 @@ template <class T, class W> void ALL_Unstructured_LB<T,W>::setup(MPI_Comm comm) else if (std::is_same<T,long>::value) mpi_data_type_T = MPI_LONG; else { - throw ALL_Invalid_Comm_Type_Exception("ALL_Staggered.hpp", - "ALL_Staggered_LB<T,W>::setup(int)", - 207, + throw ALL_Invalid_Comm_Type_Exception( + __FILE__, + __func__, + __LINE__, "Invalid data type for boundaries given (T)"); } @@ -262,9 +263,10 @@ template <class T, class W> void ALL_Unstructured_LB<T,W>::setup(MPI_Comm comm) else if (std::is_same<W,long>::value) mpi_data_type_W = MPI_LONG; else { - throw ALL_Invalid_Comm_Type_Exception("ALL_Staggered.hpp", - "ALL_Staggered_LB<T,W>::setup(int)", - 217, + throw ALL_Invalid_Comm_Type_Exception( + __FILE__, + __func__, + __LINE__, "Invalid data type for work given (W)"); } @@ -277,9 +279,10 @@ template <class T, class W> void ALL_Unstructured_LB<T,W>::setup(MPI_Comm comm) if (status != MPI_CART) { - throw ALL_Invalid_Comm_Type_Exception("ALL_Unstructured.hpp", - "ALL_Unstructured_LB<T,W>::setup(int)", - 250, + throw ALL_Invalid_Comm_Type_Exception( + __FILE__, + __func__, + __LINE__, "Cartesian MPI communicator required, passed communicator is not cartesian"); } diff --git a/include/ALL_Voronoi.hpp b/include/ALL_Voronoi.hpp new file mode 100644 index 0000000000000000000000000000000000000000..f79e2c3c7cfb51f1abc8e553dc7399e8256055d9 --- /dev/null +++ b/include/ALL_Voronoi.hpp @@ -0,0 +1,763 @@ +/* +Copyright 2018 Rene Halver, Forschungszentrum Juelich GmbH, Germany +Copyright 2018 Godehard Sutmann, Forschungszentrum Juelich GmbH, Germany + +Redistribution and use in source and binary forms, with or without modification, +are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright notice, this + list of conditions and the following disclaimer in the documentation and/or + other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its contributors may + be used to endorse or promote products derived from this software without + specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND +ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED +WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. +IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, +INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, +BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, +OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, +WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) +ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE +POSSIBILITY OF SUCH DAMAGE. +*/ + +#ifndef ALL_VORONOI_HEADER_INCLUDED +#define ALL_VORONOI_HEADER_INCLUDED + +// number of maximum neighboring Voronoi cells +#define ALL_VORONOI_MAX_NEIGHBORS 32 +// number of subblock division for Voronoi cell creation +#define ALL_VORONOI_SUBBLOCKS 20 + +// depth used to find neighbor cells +#define ALL_VORONOI_NEIGHBOR_SEARCH_DEPTH 2 + +#ifdef ALL_VORONOI +#include <mpi.h> +#include <exception> +#include <sstream> +#include <iomanip> +#include <map> +#include <algorithm> +#include "ALL_CustomExceptions.hpp" +#include "ALL_Point.hpp" + +#include "voro++.hh" + +// T: data type of vertices used in the balancer +// W: data type of the work used in the balancer +template <class T, class W> class ALL_Voronoi_LB +{ + public: + ALL_Voronoi_LB() {} + ALL_Voronoi_LB(int d, W w, T g) : dimension(d), + work(w), + gamma(g) + { + // only need the generator point + vertices = new T[2*dimension]; + shifted_vertices = new T[dimension]; + // set size for system size array + sys_size.resize(6); + + loadbalancing_step = 0; + } + + ~ALL_Voronoi_LB(); + + void set_vertices(T*); + void set_vertices(std::vector<ALL_Point<T>>&); + + voro::voronoicell vc; + + // setup communicators for the exchange of work in each domain + void setup(MPI_Comm); + + // do a load-balancing step + virtual void balance(); + + // getter for variables (passed by reference to avoid + // direct access to private members of the object) + + // getter for base vertices + void get_vertices(T*); + // getter for shifted vertices + void get_shifted_vertices(T*); + // getter for shifted vertices + void get_shifted_vertices(std::vector<T>&); + // getter for shifted vertices + void get_shifted_vertices(std::vector<ALL_Point<T>>&); + + // neighbors + // provide list of neighbors + virtual void get_neighbors(std::vector<int>&); + // provide list of neighbors in each direction + virtual void get_neighbors(int**); + // return generator points of the neighboring cells (to be able to recreate + // local and neighboring cells) + virtual void get_neighbor_vertices(std::vector<T>&); + + // set system size for periodic corrections + void set_sys_size(std::vector<T>&); + + void set_step(int s) { loadbalancing_step = s; } + + private: + // dimension of the system + int dimension; + + // shift cooeficient + T gamma; + + // work per domain + W work; + + // vertices + T* vertices; + + // vertices after load-balancing shift + T* shifted_vertices; + + // MPI values + // global communicator + MPI_Comm global_comm; + // rank of the local domain in the communicator + int local_rank; + + + // type for MPI communication + MPI_Datatype mpi_data_type_T; + MPI_Datatype mpi_data_type_W; + + // list of neighbors + std::vector<int> neighbors; + int n_neighbors[1]; + + // generator points of the neighbor cells + std::vector<T> neighbor_vertices; + + // collection of generator points + std::vector<T> generator_points; + + // size of system (for periodic boxes / systems) + std::vector<T> sys_size; + + // number of ranks in global communicator + int n_domains; + + int loadbalancing_step; +}; + +template <class T, class W> ALL_Voronoi_LB<T,W>::~ALL_Voronoi_LB() +{ + if (vertices) delete vertices; + if (shifted_vertices) delete shifted_vertices; +} + +template <class T, class W> void ALL_Voronoi_LB<T,W>::get_vertices(T* result) +{ + for (int i = 0; i < dimension; ++i) + { + result[i] = vertices[i]; + } +} + +template <class T, class W> void ALL_Voronoi_LB<T,W>::get_shifted_vertices(T* result) +{ + for (int i = 0; i < dimension; ++i) + { + result[i] = shifted_vertices[i]; + } +} + +// getter for shifted vertices +template <class T, class W> void ALL_Voronoi_LB<T,W>::get_shifted_vertices(std::vector<ALL_Point<T>>& result) +{ + ALL_Point<T> p( + 3, + { shifted_vertices[0], + shifted_vertices[1], + shifted_vertices[2] } + ); + result.clear(); + result.push_back(p); +} + +template <class T, class W> void ALL_Voronoi_LB<T,W>::get_shifted_vertices(std::vector<T>& result) +{ + for (int i = 0; i < dimension; ++i) + { + result.at(i) = shifted_vertices[i]; + } +} + +// set the actual vertices (unsafe due to array copy) +template <class T, class W> void ALL_Voronoi_LB<T,W>::set_vertices(T* v) +{ + for (int i = 0; i < 2*dimension; ++i) + { + vertices[i] = v[i]; + } +} + +// set the actual vertices +template <class T, class W> void ALL_Voronoi_LB<T,W>::set_vertices(std::vector<ALL_Point<T>>& _v) +{ + for (int v = 0; v < 2; ++v) + for (int i = 0; i < dimension; ++i) + { + vertices[dimension * v + i] = _v.at(v).x(i); + } +} + +template <class T, class W> void ALL_Voronoi_LB<T,W>::set_sys_size(std::vector<T>& ss) +{ + for (auto i = 0; i < sys_size.size(); ++i) + { + sys_size.at(i) = ss.at(i); + } +} + +// setup routine for the tensor-based load-balancing scheme +// requires: +// global_comm (int): cartesian MPI communicator, from +// which separate sub communicators +// are derived in order to represent +// each plane of domains in the system +template <class T, class W> void ALL_Voronoi_LB<T,W>::setup(MPI_Comm comm) +{ + // store global communicator + global_comm = comm; + + // no special communicator required + + // create array to store information about generator points + // TODO: hierarchical scheme or better preselection which + // generator points are required for correct creation + // of the local cell -> large-scale Voronoi grid creation + // is too expensive to be done + // every step + MPI_Comm_size(global_comm, &n_domains); + MPI_Comm_rank(global_comm, &local_rank); + generator_points.resize(n_domains*(2*dimension+1)); + + // determine correct MPI data type for template T + if (std::is_same<T,double>::value) mpi_data_type_T = MPI_DOUBLE; + else if (std::is_same<T,float>::value) mpi_data_type_T = MPI_FLOAT; + else if (std::is_same<T,int>::value) mpi_data_type_T = MPI_INT; + else if (std::is_same<T,long>::value) mpi_data_type_T = MPI_LONG; + + // determine correct MPI data type for template W + if (std::is_same<W,double>::value) mpi_data_type_W = MPI_DOUBLE; + else if (std::is_same<W,float>::value) mpi_data_type_W = MPI_FLOAT; + else if (std::is_same<W,int>::value) mpi_data_type_W = MPI_INT; + else if (std::is_same<W,long>::value) mpi_data_type_W = MPI_LONG; + +} + +template<class T, class W> void ALL_Voronoi_LB<T,W>::balance() +{ + // collect local information in array + int info_length = 2*dimension+1; + std::vector<T> local_info(info_length); + + for (auto d = 0; d < 2*dimension; ++d) + { + local_info.at(d) = vertices[d]; + } + local_info.at(2*dimension) = (T)work; + + + MPI_Allgather(local_info.data(), info_length, mpi_data_type_T, + generator_points.data(), info_length, mpi_data_type_T, + global_comm); + + // create Voronoi-cells + // TODO: check if system is periodic or not -> true / false! + voro::container con_old( + sys_size.at(0), + sys_size.at(1), + sys_size.at(2), + sys_size.at(3), + sys_size.at(4), + sys_size.at(5), + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + false, + false, + false, + n_domains+10 + ); + + // add generator points to container + for (auto d = 0; d < n_domains; ++d) + { + con_old.put( + d, + generator_points.at(info_length*d), + generator_points.at(info_length*d+1), + generator_points.at(info_length*d+2) + ); + } + + // print old voronoi cell structure +/* + std::ostringstream ss_local_gp_pov; + ss_local_gp_pov << "voronoi/generator_points_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".pov"; + std::ostringstream ss_local_gp_gnu; + ss_local_gp_gnu << "voronoi/generator_points_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".gnu"; + std::ostringstream ss_local_vc_pov; + ss_local_vc_pov << "voronoi/voronoi_cells_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".pov"; + std::ostringstream ss_local_vc_gnu; + ss_local_vc_gnu << "voronoi/voronoi_cells_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".gnu"; + + loadbalancing_step++; + + if (local_rank == 0) + { + con_old.draw_particles(ss_local_gp_gnu.str().c_str()); + con_old.draw_cells_gnuplot(ss_local_vc_gnu.str().c_str()); + con_old.draw_particles_pov(ss_local_gp_pov.str().c_str()); + con_old.draw_cells_pov(ss_local_vc_pov.str().c_str()); + } +*/ + + // vector to store neighbor information + std::vector<double> cell_vertices; + voro::voronoicell_neighbor c; + + // generate loop over all old generator points + voro::c_loop_all cl_old(con_old); + + int pid; + double x, y, z, r; + // reset list of neighbors + neighbors.clear(); + + std::map<int,double> neig_area; + + for (auto i = 0; i < 1; ++i) + { + // find next neighbors + std::vector<std::vector<int>> next_neighbors(std::max((int)neighbors.size(),1)); + std::vector<std::vector<double>> neighbors_area(std::max((int)neighbors.size(),1)); + int idx = 0; + if (cl_old.start()) + { + do + { + // compute only local cell + cl_old.pos(pid,x,y,z,r); + if (i == 0) + { + if (pid == local_rank) + { + con_old.compute_cell(c,cl_old); + c.neighbors(next_neighbors.at(idx)); + c.face_areas(neighbors_area.at(idx)); + for (int j = 0; j < next_neighbors.at(idx).size(); ++j) + neig_area.insert(std::pair<int,double>(next_neighbors.at(idx).at(j),neighbors_area.at(idx).at(j))); + idx++; + if (idx == neighbors.size()) break; + } + } + else + { + if (std::count(neighbors.begin(), neighbors.end(), pid) == 1) + { + con_old.compute_cell(c,cl_old); + c.neighbors(next_neighbors.at(idx)); + idx++; + if (idx == neighbors.size()) break; + } + } + } + while(cl_old.inc()); + } + for (auto it = next_neighbors.begin(); it != next_neighbors.end(); ++it) + { + neighbors.insert(neighbors.begin(), it->begin(), it->end()); + } + + std::sort(neighbors.begin(),neighbors.end()); + auto uniq_it = std::unique(neighbors.begin(), neighbors.end()); + neighbors.resize( std::distance(neighbors.begin(), uniq_it) ); + neighbors.erase(std::remove(neighbors.begin(),neighbors.end(),local_rank),neighbors.end()); + neighbors.erase(std::remove_if(neighbors.begin(),neighbors.end(),[](int x){return x < 0;}),neighbors.end()); + } + + + + std::vector<double> volumes(neighbors.size()); + std::vector<double> surfaces(neighbors.size()); + + for (int i = 0; i < neighbors.size(); ++i) + { + auto it = neig_area.find(neighbors.at(i)); + surfaces.at(i) = it->second; + } + + double local_volume; + // get volumes of each neighbor cell + if (cl_old.start()) + { + do + { + cl_old.pos(pid,x,y,z,r); + auto it = std::find(neighbors.begin(),neighbors.end(),pid); + + if (it != neighbors.end()) + { + int idx = std::distance(neighbors.begin(), it); + con_old.compute_cell(c,cl_old); + volumes.at(idx) = c.volume(); + } + if (pid == local_rank) + { + con_old.compute_cell(c,cl_old); + local_volume = c.volume(); + } + } + while(cl_old.inc()); + } + + MPI_Barrier(global_comm); + if(local_rank == 0) std::cout << "still sane?" << std::endl; + + /* + for (int i = 0; i < 25; ++i) + { + if (local_rank == i) + { + std::cout << local_rank << ": "; + for (auto n : neighbors) + std::cout << " " << n << " "; + std::cout << "| " << neighbors.size() << std::endl; + for (auto s : surfaces) + std::cout << " " << s << " "; + std::cout << std::endl; + } + MPI_Barrier(global_comm); + } + */ + + // compute shift + std::vector<T> shift(dimension, 0.0); + T norm; + + + T work_load = (T)local_info.at(info_length-1); + for (auto it = neighbors.begin(); it != neighbors.end(); ++it) + { + int neighbor = *it; + work_load += generator_points.at(info_length * neighbor + info_length - 1); + } + + T max_diff = 20.0; + + for (auto it = neighbors.begin(); it != neighbors.end(); ++it) + { + int neighbor = *it; + std::vector<T> diff(dimension); + bool correct = true; + for (int d = 0; d < dimension && correct; ++d) + { + diff.at(d) = generator_points.at(info_length * neighbor + dimension + d) - local_info.at(d); + //diff.at(d) = generator_points.at(info_length * neighbor + d) - local_info.at(d); + + if (diff.at(d) > 0.5 * (sys_size[2*d+1] - sys_size[2*d])) + { + diff.at(d) -= (sys_size[2*d+1] - sys_size[2*d]); + correct = false; + } + else if (diff.at(d) < -0.5 * (sys_size[2*d+1] - sys_size[2*d])) + { + diff.at(d) += (sys_size[2*d+1] - sys_size[2*d]); + correct = false; + } + + } + max_diff = std::min(max_diff,sqrt(diff.at(0)*diff.at(0)+diff.at(1)*diff.at(1)+diff.at(2)*diff.at(2))); + if (correct) + { + /* + // normalize direction vector + T norm_diff = diff.at(0) * diff.at(0) + diff.at(1) * diff.at(1) + diff.at(2) * diff.at(2); + norm_diff = sqrt(norm_diff); + for (int d = 0; d < dimension; ++d) + diff.at(d) /= norm_diff; + */ + // compute difference in work load + T work_diff = (T)0.0; + work_diff = ( generator_points.at(info_length * neighbor + info_length - 1) - local_info.at(info_length-1) ); + //if (work_diff < 0.0) work_diff = 0.0; + + // compute work density between processess + //T work_density = ( generator_points.at(4 * neighbor + 3) + local_info.at(3) ) / + // ( volumes.at(std::distance(neighbors.begin(),it)) + local_volume ); + T work_density = ( generator_points.at(info_length * neighbor + info_length - 1) + local_info.at(info_length-1) ); + + //if (work_diff < 0.0) work_diff *= 0.05; + if (work_density < 1e-6) + work_diff = (T)0; + else + work_diff /= work_density; + for (int d = 0; d < dimension; ++d) + { + //shift.at(d) += 0.5 * work_diff / work_density * surfaces.at(std::distance(neighbors.begin(),it)) * diff.at(d); + shift.at(d) += 0.5 * work_diff * diff.at(d) / gamma; + } + } + } + + norm = sqrt ( shift.at(0) * shift.at(0) + shift.at(1) * shift.at(1) + shift.at(2) * shift.at(2) ); + + /* + for (int i = 0; i < 25; ++i) + { + if (local_rank == i) + { + std::cout << local_rank << ": "; + for (auto n : local_info) + std::cout << " " << n << " "; + std::cout << " | "; + for (auto n : shift) + std::cout << " " << n << " "; + std::cout << std::endl; + } + MPI_Barrier(global_comm); + } + */ + + T scale = 1.0; + + if (norm > 0.45 * max_diff) + scale = 0.45 * max_diff / norm; + + + // to find new neighbors + for (int d = 0; d < dimension; ++d) + { + local_info.at(d) += scale * shift.at(d); + + // periodic correction of points + /* + local_info.at(d) = (local_info.at(d) < sys_size.at(2*d)) + ?(local_info.at(d) + (sys_size.at(2*d+1) - sys_size.at(2*d))) + : ((local_info.at(d) >= sys_size.at(2*d+1)) + ?(local_info.at(d) - (sys_size.at(2*d+1) - sys_size.at(2*d))) + :local_info.at(d)); + */ + // periodic correction of points + local_info.at(d) = (local_info.at(d) < sys_size.at(2*d)) + ?sys_size.at(2*d)+1.0 + : ((local_info.at(d) >= sys_size.at(2*d+1)) + ?sys_size.at(2*d+1)-1.0 + :local_info.at(d)); + } + + MPI_Allgather(local_info.data(), info_length, mpi_data_type_T, + generator_points.data(), info_length, mpi_data_type_T, + global_comm); + + // create Voronoi-cells + // TODO: check if system is periodic or not -> true / false! + voro::container con_new( + sys_size.at(0), + sys_size.at(1), + sys_size.at(2), + sys_size.at(3), + sys_size.at(4), + sys_size.at(5), + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + ALL_VORONOI_SUBBLOCKS, + false, + false, + false, + n_domains+10 + ); + + + // add generator points to container + for (int d = 0; d < n_domains; ++d) + { + con_new.put( + d, + generator_points.at(info_length*d), + generator_points.at(info_length*d+1), + generator_points.at(info_length*d+2) + ); + } + +/* + std::ostringstream ss_local_gp_pov2; + ss_local_gp_pov2 << "voronoi/generator_points_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".pov"; + std::ostringstream ss_local_gp_gnu2; + ss_local_gp_gnu2 << "voronoi/generator_points_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".gnu"; + std::ostringstream ss_local_vc_pov2; + ss_local_vc_pov2 << "voronoi/voronoi_cells_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".pov"; + std::ostringstream ss_local_vc_gnu2; + ss_local_vc_gnu2 << "voronoi/voronoi_cells_" << std::setw(7) << std::setfill('0') + << loadbalancing_step << ".gnu"; + + loadbalancing_step++; + + if (local_rank == 0) + { + con_new.draw_particles(ss_local_gp_gnu2.str().c_str()); + con_new.draw_cells_gnuplot(ss_local_vc_gnu2.str().c_str()); + con_new.draw_particles_pov(ss_local_gp_pov2.str().c_str()); + con_new.draw_cells_pov(ss_local_vc_pov2.str().c_str()); + } +*/ + + for (int d = 0; d < dimension; ++d) + shifted_vertices[d] = local_info.at(d); + + // compute new neighboring cells and generator points + + // generate loop over all new generator points + voro::c_loop_all cl_new(con_new); + + // reset list of neighbors + neighbors.clear(); + + for (auto i = 0; i < ALL_VORONOI_NEIGHBOR_SEARCH_DEPTH; ++i) + { + // find next neighbors + std::vector<std::vector<int>> next_neighbors(std::max((int)neighbors.size(),1)); + int idx = 0; + if (cl_new.start()) + { + do + { + // compute next voronoi cell + cl_new.pos(pid,x,y,z,r); + if (i == 0) + { + if (pid == local_rank) + { + con_new.compute_cell(c,cl_new); + c.neighbors(next_neighbors.at(idx)); + idx++; + if (idx == neighbors.size()) break; + } + } + else + { + if (std::count(neighbors.begin(), neighbors.end(), pid) == 1) + { + con_new.compute_cell(c,cl_new); + c.neighbors(next_neighbors.at(idx)); + idx++; + if (idx == neighbors.size()) break; + } + } + } + while(cl_new.inc()); + } + for (auto it = next_neighbors.begin(); it != next_neighbors.end(); ++it) + { + neighbors.insert(neighbors.begin(), it->begin(), it->end()); + } + + std::sort(neighbors.begin(),neighbors.end()); + auto uniq_it = std::unique(neighbors.begin(), neighbors.end()); + neighbors.resize( std::distance(neighbors.begin(), uniq_it) ); + neighbors.erase(std::remove(neighbors.begin(),neighbors.end(),local_rank),neighbors.end()); + neighbors.erase(std::remove_if(neighbors.begin(),neighbors.end(),[](int x){return x < 0;}),neighbors.end()); + } + + // determine number of neighbors + n_neighbors[0] = neighbors.size(); + + + // clear old neighbor vertices + neighbor_vertices.clear(); + + /* + // find vertices of neighbors + for (auto it = neighbors.begin(); it != neighbors.end(); ++it) + { + // reset list of generator points in loop + if (cl_new.start()) + { + do + { + if (cl_new.pid() == *it) + { + con_new.compute_cell(c,cl_new); + c.vertices(cell_vertices); + for (auto jt = cell_vertices.begin(); jt != cell_vertices.end(); ++jt) + neighbor_vertices.push_back(*jt); + break; + } + } + while(cl_new.inc()); + } + } + */ + for (auto n : neighbors) + { + for (int i = 0; i < dimension; ++i) + neighbor_vertices.push_back(generator_points.at(info_length * n + i)); + } + +/* + for (int i = 0; i < 25; ++i) + { + if (local_rank == i) + { + std::cout << local_rank << ": "; + for (auto n : neighbors) + std::cout << " " << n << " "; + std::cout << "| " << neighbors.size() << std::endl; + for (int n = 0; n < neighbor_vertices.size(); ++n) + { + std::cout << neighbor_vertices.at(n) << " "; + if (n%3 == 2) std::cout << "| "; + } + std::cout << std::endl; + } + MPI_Barrier(global_comm); + } +*/ + +} + +// provide list of neighbors +template<class T, class W> void ALL_Voronoi_LB<T,W>::get_neighbors(std::vector<int>& ret) +{ + ret = neighbors; +} +// provide list of neighbors in each direction +template<class T, class W> void ALL_Voronoi_LB<T,W>::get_neighbors(int** ret) +{ + *ret = n_neighbors; +} + +// provide list of neighbor vertices +template<class T, class W> void ALL_Voronoi_LB<T,W>::get_neighbor_vertices(std::vector<T>& ret) +{ + ret = neighbor_vertices; +} + + +#endif +#endif diff --git a/misc/import.pov b/misc/import.pov new file mode 100644 index 0000000000000000000000000000000000000000..05c1b8b665999471f73a498d4758dc751f243905 --- /dev/null +++ b/misc/import.pov @@ -0,0 +1,118 @@ +#version 3.7; + +#include "rad_def.inc" +#include "textures.inc" +#include "colors.inc" +#include "glass.inc" +#include "stones.inc" + +// Right-handed coordinate system in which the z-axis points upwards +camera { + // Aneurysm + location <120,1200,120> + look_at <45,0,45> + // Wye + location <100,240,225> + look_at <25,20,45> + sky z + right -0.24*x*image_width/image_height + up 0.24*z +} + +global_settings +{ + assumed_gamma 1.0 + radiosity + { + Rad_Settings(Radiosity_Normal,off,off) + } + photons + { + count 20000 + media 200 + autostop 0 + jitter .4 + } +} + +// White background +background{rgb 0.6} + +// Two lights with slightly different colors +//light_source{<-80,-200,300> color rgb <0.77,0.75,0.75>} +//light_source{<350,-12,120> color rgb <0.38,0.40,0.40>} + +light_source{<1000,1000,1000> color rgb <1.0,1.0,1.0>} +sphere +{ + <1000, 1000, 1000> 10 + texture + { + Glass + } + interior + { + ior 1.3 + } + photons + { + target + reflection on + refraction on + } +} + +// Radius of the Voronoi cell network +#declare r=0.50; + +// Radius of the particles +#declare s=1.00; + +plane +{ + <0, 0, 1>, 0 + texture + { + pigment + { + Gray + } + finish + { + reflection 0.02 + } + } +} + +// Particles +union{ + #include "voronoi/generator_points_0000001.pov" + texture + { + Ruby_Glass + } + interior + { + ior 1.3 + } + photons + { + target + reflection on + refraction on + } +} + +// Voronoi cells +union{ + #include "voronoi/voronoi_cells_0000001.pov" + texture + { + T_Stone13 + } + photons + { + target + reflection on + } +} diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index f869f5c4bb100ead916943dec4c6032650c13eee..f223173decfc0aafeb13549d37660352ac0374f4 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -3,6 +3,7 @@ set(ALL_HEADER_FILES ${ALL_INCLUDE_DIR}/ALL.hpp ${ALL_INCLUDE_DIR}/ALL_Staggered.hpp ${ALL_INCLUDE_DIR}/ALL_Tensor.hpp ${ALL_INCLUDE_DIR}/ALL_Unstructured.hpp + ${ALL_INCLUDE_DIR}/ALL_Voronoi.hpp ${ALL_INCLUDE_DIR}/ALL_Point.hpp ${ALL_INCLUDE_DIR}/ALL_CustomExceptions.hpp) @@ -13,6 +14,10 @@ if(CM_ALL_VTK_OUTPUT) target_include_directories(ALL PUBLIC ${VTK_INCLUDE_DIRS}) target_link_libraries(ALL PUBLIC ${VTK_LIBRARIES}) endif(CM_ALL_VTK_OUTPUT) +if(CM_ALL_VORONOI) + target_include_directories(ALL PUBLIC ${CM_ALL_VORO_INC}) + target_link_libraries(ALL PUBLIC ${CM_ALL_VORO_LIB}) +endif(CM_ALL_VORONOI) target_include_directories(ALL PUBLIC ${MPI_CXX_INCLUDE_PATH}) target_include_directories (ALL PUBLIC ${CMAKE_CURRENT_SOURCE_DIR} ${ALL_INCLUDE_DIR}) @@ -36,6 +41,10 @@ if (CM_ALL_FORTRAN) target_include_directories(ALL_fortran PUBLIC ${VTK_INCLUDE_DIRS}) target_link_libraries(ALL_fortran PUBLIC ${VTK_LIBRARIES}) endif(CM_ALL_VTK_OUTPUT) + #if(CM_ALL_VORONOI) + # target_include_directories(ALL_fortran PUBLIC ${CM_ALL_VORO_INC}) + # target_link_libraries(ALL_fortran PUBLIC ${CM_ALL_VORO_LIB}) + #endif(CM_ALL_VORONOI) target_include_directories(ALL_fortran PUBLIC ${MPI_CXX_INCLUDE_PATH}) target_include_directories(ALL_fortran PUBLIC ${CMAKE_CURRENT_SOURCE_DIR} ${ALL_INCLUDE_DIR})