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tsoc
openmm
Commits
5fd130f4
Commit
5fd130f4
authored
Mar 27, 2012
by
Peter Eastman
Browse files
Support <Script> tag in force field files
parent
dce2d427
Changes
1
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wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+11
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
5fd130f4
...
...
@@ -46,6 +46,7 @@ class ForceField(object):
self
.
_templateSignatures
=
{
None
:[]}
self
.
_atomClasses
=
{
''
:
set
()}
self
.
_forces
=
[]
self
.
_scripts
=
[]
for
file
in
files
:
try
:
tree
=
etree
.
parse
(
file
)
...
...
@@ -110,6 +111,11 @@ class ForceField(object):
for
child
in
root
:
if
child
.
tag
in
parsers
:
parsers
[
child
.
tag
](
child
,
self
)
# Load scripts
for
node
in
tree
.
getroot
().
findall
(
'Script'
):
self
.
_scripts
.
append
(
node
.
text
)
def
_findAtomTypes
(
self
,
node
,
num
):
"""Parse the attributes on an XML tag to find the set of atom types for each atom it involves."""
...
...
@@ -397,6 +403,11 @@ class ForceField(object):
force
.
createForce
(
sys
,
data
,
nonbondedMethod
,
nonbondedCutoff
,
args
)
if
removeCMMotion
:
sys
.
addForce
(
mm
.
CMMotionRemover
())
# Execute scripts found in the XML files.
for
script
in
self
.
_scripts
:
exec
script
return
sys
...
...
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