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
ce3a5dc0
"vscode:/vscode.git/clone" did not exist on "d9dee3c2a6d537b3ed5ba899b2b0a905ea9e494e"
Commit
ce3a5dc0
authored
Aug 25, 2016
by
Rafal P. Wiewiora
Browse files
fix for when ordering attribute not in PeriodicTorsionForce element
parent
aaf535b8
Changes
1
Show whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
4 additions
and
1 deletion
+4
-1
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+4
-1
No files found.
wrappers/python/simtk/openmm/app/forcefield.py
View file @
ce3a5dc0
...
...
@@ -1840,7 +1840,10 @@ class PeriodicTorsionGenerator(object):
for
torsion
in
element
.
findall
(
'Proper'
):
generator
.
registerProperTorsion
(
torsion
.
attrib
)
for
torsion
in
element
.
findall
(
'Improper'
):
if
'ordering'
in
element
.
attrib
:
generator
.
registerImproperTorsion
(
torsion
.
attrib
,
element
.
attrib
[
'ordering'
])
else
:
generator
.
registerImproperTorsion
(
torsion
.
attrib
)
def
createForce
(
self
,
sys
,
data
,
nonbondedMethod
,
nonbondedCutoff
,
args
):
existing
=
[
sys
.
getForce
(
i
)
for
i
in
range
(
sys
.
getNumForces
())]
...
...
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