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Commit 6aea38c9 authored by pgrinaway's avatar pgrinaway
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make clearer

parent 405607e0
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Showing with 2 additions and 2 deletions
wrappers/python/simtk/openmm/app/forcefield.py
View file @ 6aea38c9
...@@ -856,13 +856,13 @@ class ForceField(object): ...@@ -856,13 +856,13 @@ class ForceField(object):
uniquePropers = set() uniquePropers = set()
for angle in data.angles: for angle in data.angles:
for atom in bondedToAtom[angle[0]]: for atom in bondedToAtom[angle[0]]:
if atom != angle[1] and atom != angle[2]: if atom not in angle:
if atom < angle[2]: if atom < angle[2]:
uniquePropers.add((atom, angle[0], angle[1], angle[2])) uniquePropers.add((atom, angle[0], angle[1], angle[2]))
else: else:
uniquePropers.add((angle[2], angle[1], angle[0], atom)) uniquePropers.add((angle[2], angle[1], angle[0], atom))
for atom in bondedToAtom[angle[2]]: for atom in bondedToAtom[angle[2]]:
if atom != angle[1] and atom != angle[0]: if atom not in angle:
if atom > angle[0]: if atom > angle[0]:
uniquePropers.add((angle[0], angle[1], angle[2], atom)) uniquePropers.add((angle[0], angle[1], angle[2], atom))
else: else:
......
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