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tsoc
openmm
Commits
37589154
Commit
37589154
authored
Nov 20, 2017
by
Sunhwan Jo
Browse files
make nbfix test using only the unique atom types
parent
504d9c71
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wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
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wrappers/python/simtk/openmm/app/gromacstopfile.py
View file @
37589154
...
...
@@ -675,8 +675,7 @@ class GromacsTopFile(object):
for
_
in
range
(
moleculeCount
):
for
atom
in
moleculeType
.
atoms
:
atom_types
.
append
(
atom
[
1
])
has_nbfix_terms
=
any
([
pair
in
self
.
_nonbondTypes
for
pair
in
combinations
(
sorted
(
atom_types
),
2
)])
has_nbfix_terms
=
True
has_nbfix_terms
=
any
([
pair
in
self
.
_nonbondTypes
for
pair
in
combinations
(
sorted
(
set
(
atom_types
)),
2
)])
if
has_nbfix_terms
:
# Build a lookup table and angle/dihedral indices list to
...
...
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