Commit 913410fc authored by tic20's avatar tic20
Browse files

Fixed typo in proper dihedral signature

parent 10320b39
...@@ -1972,7 +1972,7 @@ class PeriodicTorsionGenerator(object): ...@@ -1972,7 +1972,7 @@ class PeriodicTorsionGenerator(object):
for torsion in data.propers: for torsion in data.propers:
type1, type2, type3, type4 = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] type1, type2, type3, type4 = [data.atomType[data.atoms[torsion[i]]] for i in range(4)]
sig = (type1, type2, type3, type4) sig = (type1, type2, type3, type4)
sig = frozenset((sig, sig[:-1])) sig = frozenset((sig, sig[::-1]))
match = proper_cache.get(sig, None) match = proper_cache.get(sig, None)
if match == -1: if match == -1:
continue continue
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment