Commit 9dc76816 by Peter Eastman Committed by GitHub

Fixed error leading to duplicate bonds (#228)

parent 80bd5b92
......@@ -917,7 +917,7 @@ class PDBFixer(object):
# Add the new bonds to the original Topology.
inverseAtomMap = dict((y,x) for (x,y) in existingAtomMap.items())
for atom1, atom2 in newTopology.bonds():
for atom1, atom2 in newBonds:
self.topology.addBond(inverseAtomMap[atom1], inverseAtomMap[atom2])
else:
......
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