Fixes molecule specifications for writing Psi files
@@ -423,11 +423,15 @@ class Molecule(object):
fragmentation, charges and multiplicities, and any frame
restriction.
"""
- text = ""
+ text = "\n"
# append atoms and coordentries and fragment separators with charge and multiplicity
for num, frag in enumerate(self.fragments):
- text += "%s \n %d %d\n" % (" --", self.fragment_charges[num],
+ divider = " --"
+ if num == 0 :
+ divider = ""
+
+ text += "%s \n %d %d\n" % (divider, self.fragment_charges[num],
self.fragment_multiplicities[num])
for at in frag:
