Also added sulfur handling to GaussianLog.loadGeometry().

This is so the correct atomic mass is used for the geometry, e.g. for projecting hindered rotors.
ReactionMechanismGenerator · Jun 11, 2012 · 4fe5933 · 4fe5933
1 parent 80b00d1
commit 4fe5933
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/rmgpy/cantherm/gaussian.py b/rmgpy/cantherm/gaussian.py
@@ -146,6 +146,8 @@ def loadGeometry(self):
                 mass[i] = 12.0
             elif number[i] == 8:
                 mass[i] = 15.99491461956
+            elif number[i] == 16:
+                mass[i] = 31.97207100
             else:
                 print 'Atomic number %i not yet supported in loadGeometry().' % number[i]