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Fix handling of multi-model PDB without MODEL 1

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Fixes https://github.com/jensengroup/propka/issues/95
This commit is contained in:
Thomas Holder
2020-11-10 19:05:19 +01:00
committed by Thomas Holder
parent 810750cdd7
commit 9dfd87a0eb
1 changed files with 4 additions and 4 deletions
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8
propka/molecular_container.py
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@@ -48,10 +48,10 @@ class MolecularContainer:
def top_up_conformations(self): def top_up_conformations(self):
"""Makes sure that all atoms are present in all conformations.""" """Makes sure that all atoms are present in all conformations."""
for name in self.conformation_names: first = self.conformations[self.conformation_names[0]]
if (name != '1A' and (len(self.conformations[name]) for name in self.conformation_names[1:]:
< len(self.conformations['1A']))): if len(self.conformations[name]) < len(first):
self.conformations[name].top_up(self.conformations['1A']) self.conformations[name].top_up(first)
def find_covalently_coupled_groups(self): def find_covalently_coupled_groups(self):
"""Find covalently coupled groups.""" """Find covalently coupled groups."""