Also remove + from res name making atom types

paduagroup · Apr 19, 2021 · 47331ce · 47331ce
1 parent d582fae
commit 47331ce
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/fftool b/fftool
@@ -1,6 +1,6 @@
 #!/usr/bin/env python
 # fftool - generate force field parameters for molecular system
-# Agilio Padua <[email protected]>, version 2021/04/11
+# Agilio Padua <[email protected]>, version 2021/04/19
 # http://perso.ens-lyon.fr/agilio.padua
 
 # Copyright (C) 2013 Agilio Padua
@@ -597,7 +597,7 @@ class mol(object):
 
         self.setff(box)
 
-        self.res = self.name.strip('-')[:3]  # 3-char residue name
+        self.res = self.name.replace('-', '').replace('+', '')[:3]  # 3-char residue name
         self.indexatomnames()
         self.indexatomtypes()