Commit 10320b39 authored by tic20's avatar tic20
Browse files

Removed incorrect improper signature code

parent cebb9934
......@@ -1998,14 +1998,9 @@ class PeriodicTorsionGenerator(object):
if match.k[i] != 0:
force.addTorsion(torsion[0], torsion[1], torsion[2], torsion[3], match.periodicity[i], match.phase[i], match.k[i])
impr_cache = {}
# from collections import defaultdict
for torsion in data.impropers:
t1, t2, t3, t4 = tatoms = [data.atomType[data.atoms[torsion[i]]] for i in range(4)]
sig = (t1, t2, t3, t4)
# tcount = defaultdict(int)
# for t in (t2,t3,t4):
# tcount[t] += 1
# sig = (t1, frozenset((atype, count) for atype, count in tcount.items()))
match = impr_cache.get(sig, None)
if match == -1:
# Previously checked, and doesn't appear in the database
......
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