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Use get_titratable_groups() instead of manually building up this list

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in find_covalently_coupled_groups().
This commit is contained in:
Matvey Adzhigirey
2014-08-13 11:12:21 -07:00
parent 5fe2ac0279
commit c420b4c2a5
1 changed files with 1 additions and 2 deletions
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propka/conformation_container.py
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@@ -74,8 +74,7 @@ class Conformation_container:
def find_covalently_coupled_groups(self): def find_covalently_coupled_groups(self):
""" Finds covalently coupled groups and sets common charge centres if needed """ """ Finds covalently coupled groups and sets common charge centres if needed """
for group in [ group for group in self.groups if group.titratable]: for group in self.get_titratable_groups():
# Find covalently bonded groups # Find covalently bonded groups
bonded_groups = self.find_bonded_titratable_groups(group.atom, 1, group.atom) bonded_groups = self.find_bonded_titratable_groups(group.atom, 1, group.atom)