From c420b4c2a5587a029f94cb386929181890757267 Mon Sep 17 00:00:00 2001 From: Matvey Adzhigirey Date: Wed, 13 Aug 2014 11:12:21 -0700 Subject: [PATCH] Use get_titratable_groups() instead of manually building up this list in find_covalently_coupled_groups(). --- propka/conformation_container.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/propka/conformation_container.py b/propka/conformation_container.py index ab4f821..47b6714 100644 --- a/propka/conformation_container.py +++ b/propka/conformation_container.py @@ -74,8 +74,7 @@ class Conformation_container: def find_covalently_coupled_groups(self): """ 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 bonded_groups = self.find_bonded_titratable_groups(group.atom, 1, group.atom)