Use get_titratable_groups() instead of manually building up this list
in find_covalently_coupled_groups().
This commit is contained in:
@@ -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)
|
||||
|
||||
|
||||
Reference in New Issue
Block a user