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tsoc
openmm
Commits
4ca69ecc
Commit
4ca69ecc
authored
Dec 17, 2011
by
Peter Eastman
Browse files
Fixed Python API builder to handle CustomIntegrator
parent
50154b8b
Changes
3
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3 changed files
with
5 additions
and
1 deletion
+5
-1
openmmapi/include/OpenMM.h
openmmapi/include/OpenMM.h
+1
-0
wrappers/python/src/swig_doxygen/swigInputBuilder.py
wrappers/python/src/swig_doxygen/swigInputBuilder.py
+2
-1
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+2
-0
No files found.
openmmapi/include/OpenMM.h
View file @
4ca69ecc
...
@@ -42,6 +42,7 @@
...
@@ -42,6 +42,7 @@
#include "openmm/CustomExternalForce.h"
#include "openmm/CustomExternalForce.h"
#include "openmm/CustomGBForce.h"
#include "openmm/CustomGBForce.h"
#include "openmm/CustomHbondForce.h"
#include "openmm/CustomHbondForce.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/CustomNonbondedForce.h"
#include "openmm/CustomNonbondedForce.h"
#include "openmm/Force.h"
#include "openmm/Force.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/GBSAOBCForce.h"
...
...
wrappers/python/src/swig_doxygen/swigInputBuilder.py
View file @
4ca69ecc
...
@@ -392,12 +392,13 @@ class SwigInputBuilder:
...
@@ -392,12 +392,13 @@ class SwigInputBuilder:
key
=
(
shortClassName
,
methName
)
key
=
(
shortClassName
,
methName
)
#print "key %s %s \n" % (shortClassName, methName)
#print "key %s %s \n" % (shortClassName, methName)
addText
=
''
addText
=
''
returnType
=
getText
(
"type"
,
memberNode
)
if
key
in
self
.
configModule
.
UNITS
:
if
key
in
self
.
configModule
.
UNITS
:
valueUnits
=
self
.
configModule
.
UNITS
[
key
]
valueUnits
=
self
.
configModule
.
UNITS
[
key
]
elif
(
"*"
,
methName
)
in
self
.
configModule
.
UNITS
:
elif
(
"*"
,
methName
)
in
self
.
configModule
.
UNITS
:
valueUnits
=
self
.
configModule
.
UNITS
[(
"*"
,
methName
)]
valueUnits
=
self
.
configModule
.
UNITS
[(
"*"
,
methName
)]
elif
methName
.
startswith
(
'get'
):
elif
methName
.
startswith
(
'get'
)
and
returnType
not
in
(
'void'
,
'int'
,
'std::string'
)
:
s
=
'do not know how to add units to %s::%s'
\
s
=
'do not know how to add units to %s::%s'
\
%
(
shortClassName
,
methName
)
%
(
shortClassName
,
methName
)
raise
Exception
(
s
)
raise
Exception
(
s
)
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
4ca69ecc
...
@@ -102,6 +102,7 @@ SKIP_METHODS = [('State',),
...
@@ -102,6 +102,7 @@ SKIP_METHODS = [('State',),
(
'IntegrateVariableLangevinStepKernel'
,),
(
'IntegrateVariableLangevinStepKernel'
,),
(
'IntegrateVariableVerletStepKernel'
,),
(
'IntegrateVariableVerletStepKernel'
,),
(
'IntegrateVerletStepKernel'
,),
(
'IntegrateVerletStepKernel'
,),
(
'IntegrateCustomStepKernel'
,),
(
'Kernel'
,),
(
'Kernel'
,),
(
'KernelFactory'
,),
(
'KernelFactory'
,),
(
'KernelImpl'
,),
(
'KernelImpl'
,),
...
@@ -187,6 +188,7 @@ UNITS = {
...
@@ -187,6 +188,7 @@ UNITS = {
(
"*"
,
"getErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getEwaldErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getEwaldErrorTolerance"
)
:
(
None
,
()),
(
"*"
,
"getFriction"
)
:
(
"1/unit.picosecond"
,
()),
(
"*"
,
"getFriction"
)
:
(
"1/unit.picosecond"
,
()),
(
"*"
,
"getGlobalVariable"
)
:
(
None
,
()),
(
"*"
,
"getIntegrator"
)
:
(
None
,
()),
(
"*"
,
"getIntegrator"
)
:
(
None
,
()),
(
"*"
,
"getMapParameters"
)
:
(
None
,
()),
(
"*"
,
"getMapParameters"
)
:
(
None
,
()),
(
"*"
,
"getName"
)
:
(
None
,
()),
(
"*"
,
"getName"
)
:
(
None
,
()),
...
...
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