From e2104d10081030502fc76628a99aafd65e40fb6b Mon Sep 17 00:00:00 2001
From: "c.faber" <c.faber@fz-juelich.de>
Date: Fri, 11 Oct 2024 13:11:29 +0200
Subject: [PATCH] minor bug
---
setup.py | 2 +-
src/BioHelpers_FABER.egg-info/PKG-INFO | 2 +-
src/BioHelpers_FABER/rmsd.py | 1 -
test_rmsd.py | 3 ++-
4 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/setup.py b/setup.py
index 72ebe71..a6e7543 100644
--- a/setup.py
+++ b/setup.py
@@ -5,7 +5,7 @@ with open("README.md", "r") as f:
setup(
name="BioHelpers_FABER",
- version="0.2.4",
+ version="0.2.5",
description="Small collection of useful scripts for the computational work with RNA Data.",
url="https://gitlab.jsc.fz-juelich.de/faber1/biohelpers",
package_dir={"": "src"},
diff --git a/src/BioHelpers_FABER.egg-info/PKG-INFO b/src/BioHelpers_FABER.egg-info/PKG-INFO
index 2aa0d1e..22074cf 100644
--- a/src/BioHelpers_FABER.egg-info/PKG-INFO
+++ b/src/BioHelpers_FABER.egg-info/PKG-INFO
@@ -1,6 +1,6 @@
Metadata-Version: 2.1
Name: BioHelpers-FABER
-Version: 0.2.3
+Version: 0.2.4
Summary: Small collection of useful scripts for the computational work with RNA Data.
Home-page: https://gitlab.jsc.fz-juelich.de/faber1/biohelpers
Author: Christian Faber
diff --git a/src/BioHelpers_FABER/rmsd.py b/src/BioHelpers_FABER/rmsd.py
index 73482b2..fbbef57 100644
--- a/src/BioHelpers_FABER/rmsd.py
+++ b/src/BioHelpers_FABER/rmsd.py
@@ -82,7 +82,6 @@ def rmsd_pdb(file1: str, file2: str, exclude_residues: Optional[list] = None) ->
:return: RMSD as float, if files do not exist return 0
:rtype: float
"""
- print(exclude_residues)
if (exists(file1)) and (exists(file2)):
p1 = pdb.PDBParser().get_structure("PDB1", file1)[0]
p2 = pdb.PDBParser().get_structure("PDB2", file2)[0]
diff --git a/test_rmsd.py b/test_rmsd.py
index 18ef20d..492b680 100644
--- a/test_rmsd.py
+++ b/test_rmsd.py
@@ -6,7 +6,8 @@ def main():
file2 = "4gma_rpr_barnacle.pdb"
unmodelled_regions = [(1, 2), (25, 32), (107, 109), (179, 183)]
val = rmsd.rmsd_pdb(file1, file2, exclude_residues=unmodelled_regions)
- print("Hallo Welt", val)
+ val2 = rmsd.rmsd_pdb(file1, file2)
+ print("Hallo Welt", val, val2)
if __name__ == "__main__":
--
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