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Commit 42b5a69c authored by pgrinaway's avatar pgrinaway
Browse files

check to make sure duplicate atoms are not assigned in torsions

parent e1c49ebd
......@@ -856,13 +856,13 @@ class ForceField(object):
uniquePropers = set()
for angle in data.angles:
for atom in bondedToAtom[angle[0]]:
if atom != angle[1]:
if atom != angle[1] or atom != angle[2]:
if atom < angle[2]:
uniquePropers.add((atom, angle[0], angle[1], angle[2]))
else:
uniquePropers.add((angle[2], angle[1], angle[0], atom))
for atom in bondedToAtom[angle[2]]:
if atom != angle[1]:
if atom != angle[1] or atom != angle[0]:
if atom > angle[0]:
uniquePropers.add((angle[0], angle[1], angle[2], atom))
else:
......
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