Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
1d6bfef4
Commit
1d6bfef4
authored
Mar 04, 2018
by
Sunhwan Jo
Browse files
make nbfix test to find the term between same atom types
parent
37589154
Changes
1
Show whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
2 additions
and
2 deletions
+2
-2
wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
+2
-2
No files found.
wrappers/python/simtk/openmm/app/gromacstopfile.py
View file @
1d6bfef4
...
@@ -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
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment