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tsoc
openmm
Commits
1d6bfef4
"platforms/reference/vscode:/vscode.git/clone" did not exist on "862e6ac7d8aa80aaafbfb866aaa1263aa8069d96"
Commit
1d6bfef4
authored
Mar 04, 2018
by
Sunhwan Jo
Browse files
make nbfix test to find the term between same atom types
parent
37589154
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1
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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 @
1d6bfef4
...
...
@@ -44,7 +44,7 @@ import os
import
re
import
distutils.spawn
from
collections
import
OrderedDict
,
defaultdict
from
itertools
import
combinations
from
itertools
import
combinations
,
combinations_with_replacement
HBonds
=
ff
.
HBonds
AllBonds
=
ff
.
AllBonds
...
...
@@ -675,7 +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
(
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
:
# Build a lookup table and angle/dihedral indices list to
...
...
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