Commit 1d6bfef4 authored by Sunhwan Jo's avatar Sunhwan Jo
Browse files

make nbfix test to find the term between same atom types

parent 37589154
...@@ -44,7 +44,7 @@ import os ...@@ -44,7 +44,7 @@ import os
import re import re
import distutils.spawn import distutils.spawn
from collections import OrderedDict, defaultdict from collections import OrderedDict, defaultdict
from itertools import combinations from itertools import combinations, combinations_with_replacement
HBonds = ff.HBonds HBonds = ff.HBonds
AllBonds = ff.AllBonds AllBonds = ff.AllBonds
...@@ -675,7 +675,7 @@ class GromacsTopFile(object): ...@@ -675,7 +675,7 @@ class GromacsTopFile(object):
for _ in range(moleculeCount): for _ in range(moleculeCount):
for atom in moleculeType.atoms: for atom in moleculeType.atoms:
atom_types.append(atom[1]) atom_types.append(atom[1])
has_nbfix_terms = any([pair in self._nonbondTypes for pair in combinations(sorted(set(atom_types)), 2)]) has_nbfix_terms = any([pair in self._nonbondTypes for pair in combinations_with_replacement(sorted(set(atom_types)), 2)])
if has_nbfix_terms: if has_nbfix_terms:
# Build a lookup table and angle/dihedral indices list to # Build a lookup table and angle/dihedral indices list to
......
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