Commit 6e038797 authored by Jason Swails's avatar Jason Swails
Browse files

Fix the following error:

Traceback (most recent call last):
  File "/path/to/python/tests/TestCharmmFiles.py", line 91, in test_HydrogenMass
    topology = self.psf_v.topology
  File "/path/to/lib/python2.7/site-packages/simtk/openmm/app/charmmpsffile.py", line 782, in topology
    topology.addAtom(atom.name, elem, residue)
UnboundLocalError: local variable 'elem' referenced before assignment
parent cc97a0ba
......@@ -774,11 +774,7 @@ class CharmmPsfFile(object):
elem = element.Element.getByAtomicNumber(atomic_num)
else:
# Figure it out from the mass
masselem = element.Element.getByMass(atom.mass)
if masselem is None:
atomic_number = 0 # Extra point or something
else:
atomic_number = masselem.atomic_number
elem = element.Element.getByMass(atom.mass)
topology.addAtom(atom.name, elem, residue)
# Add all of the bonds
......
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