diff --git a/setup.py b/setup.py index 96453796959f3ab4c58f3cb4464bce820bf107d8..8ff1cec222a8f88ac36bd5156f94ab3962bb9908 100644 --- a/setup.py +++ b/setup.py @@ -5,7 +5,7 @@ with open("README.md", "r") as f: setup( name="BioHelpers_FABER", - version="0.1.20", + version="0.1.21", 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 7c4325222cd4f4feed24f57299bd71f7587742ac..ff91176f5208650a93d71ad9cb4e89f6265cc479 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: 0.1.18 +Version: 0.1.20 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/cmap.py b/src/BioHelpers_FABER/cmap.py index 98076d9dbd3664f9b9dbfa7f705a83a21355f6e6..a33f618dae2afbe24e58a9b9ada117d634da2747 100644 --- a/src/BioHelpers_FABER/cmap.py +++ b/src/BioHelpers_FABER/cmap.py @@ -63,10 +63,12 @@ class Cmap: self.reference = reference self.contact_threshold = contact_threshold self.positioning, self.sequence = bm.get_sequence_position(filename) - if start_from_one: - self.positioning.insert(0, 0) - self.positioning.insert(0, 0) - self.l = self.positioning[-1] - self.positioning[0] + 1 * (not start_from_one) + if not start_from_one: + shift = self.positioning[0] - 1 + self.positioning = [e - shift for e in self.positioning] + self.positioning.insert(0, 0) + self.positioning.insert(0, 0) + self.l = self.positioning[-1] chain = next(pdb.PDBParser().get_structure(id, filename)[0].get_chains()) bm.cleanup_chain(chain) self.native_contacts = np.zeros((len(chain), len(chain))) @@ -77,8 +79,8 @@ class Cmap: self.contacts["native"] = np.zeros((self.l, self.l)) for c in bm.arr_to_contact_list(self.native_contacts): self.contacts["native"][ - self.num_to_id(c[0]) - self.positioning[0] - 1 * (not start_from_one), - self.num_to_id(c[1]) - self.positioning[0] - 1 * (not start_from_one), + self.num_to_id(c[0]), + self.num_to_id(c[1]), ] = 1 self.pdb_id = id