Commit 37589154 authored by Sunhwan Jo's avatar Sunhwan Jo
Browse files

make nbfix test using only the unique atom types

parent 504d9c71
...@@ -675,8 +675,7 @@ class GromacsTopFile(object): ...@@ -675,8 +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(atom_types), 2)]) has_nbfix_terms = any([pair in self._nonbondTypes for pair in combinations(sorted(set(atom_types)), 2)])
has_nbfix_terms = True
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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