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Allow hasStatMech to assess atomic molecules #1513

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Jan 3, 2019
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Allow hasStatMech to assess atomic molecules #1513

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7 changes: 6 additions & 1 deletion rmgpy/species.py
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Original file line number Diff line number Diff line change
Expand Up @@ -328,7 +328,12 @@ def hasStatMech(self):
Return ``True`` if the species has statistical mechanical parameters,
or ``False`` otherwise.
"""
return self.conformer is not None and (len(self.conformer.modes) > 0 or (len(self.molecule) > 0 and len(self.molecule[0].atoms) == 1))
if (len(self.molecule) > 0 and len(self.molecule[0].atoms) == 1):
#atomic molecules have no modes, check only E0
return self.conformer is not None and self.conformer.E0 is not None
else:
#polyatomic molecules should have modes and E0, so check both
return self.conformer is not None and len(self.conformer.modes) > 0 and self.conformer.E0 is not None

def hasThermo(self):
"""
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