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tsoc
openmm
Commits
a9f16906
Commit
a9f16906
authored
May 17, 2013
by
Peter Eastman
Browse files
Created Python wrapper for Drude plugin
parent
c25b90c0
Changes
5
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5 changed files
with
11 additions
and
2 deletions
+11
-2
wrappers/python/CMakeLists.txt
wrappers/python/CMakeLists.txt
+1
-1
wrappers/python/setup.py
wrappers/python/setup.py
+1
-0
wrappers/python/src/swig_doxygen/OpenMM.i
wrappers/python/src/swig_doxygen/OpenMM.i
+2
-0
wrappers/python/src/swig_doxygen/doxygen/Doxyfile.in
wrappers/python/src/swig_doxygen/doxygen/Doxyfile.in
+2
-1
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+5
-0
No files found.
wrappers/python/CMakeLists.txt
View file @
a9f16906
...
@@ -177,7 +177,7 @@ set (STAGING_OUTPUT_FILES ${STAGING_OUTPUT_FILES}
...
@@ -177,7 +177,7 @@ set (STAGING_OUTPUT_FILES ${STAGING_OUTPUT_FILES}
### Make a list of all folders containing include files the wrappers must be compiled against. ###
### Make a list of all folders containing include files the wrappers must be compiled against. ###
##################################################################################################
##################################################################################################
SET
(
WRAPPER_BASE_SUBDIRS . openmmapi olla serialization plugins/amoeba/openmmapi plugins/rpmd/openmmapi
)
SET
(
WRAPPER_BASE_SUBDIRS . openmmapi olla serialization plugins/amoeba/openmmapi plugins/rpmd/openmmapi
plugins/drude/openmmapi
)
SET
(
WRAPPER_INCLUDE_DIRS
)
# start empty
SET
(
WRAPPER_INCLUDE_DIRS
)
# start empty
FOREACH
(
subdir
${
WRAPPER_BASE_SUBDIRS
}
)
FOREACH
(
subdir
${
WRAPPER_BASE_SUBDIRS
}
)
# append
# append
...
...
wrappers/python/setup.py
View file @
a9f16906
...
@@ -113,6 +113,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
...
@@ -113,6 +113,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
'OpenMMSerialization'
,
'OpenMMSerialization'
,
'OpenMMAmoeba'
,
'OpenMMAmoeba'
,
'OpenMMRPMD'
,
'OpenMMRPMD'
,
'OpenMMDrude'
,
]
]
if
'OPENMM_USE_DEBUG_LIBS'
in
os
.
environ
:
if
'OPENMM_USE_DEBUG_LIBS'
in
os
.
environ
:
if
platform
.
system
()
==
"Windows"
:
if
platform
.
system
()
==
"Windows"
:
...
...
wrappers/python/src/swig_doxygen/OpenMM.i
View file @
a9f16906
...
@@ -45,6 +45,8 @@ namespace std {
...
@@ -45,6 +45,8 @@ namespace std {
#
include
"OpenMM.h"
#
include
"OpenMM.h"
#
include
"OpenMMAmoeba.h"
#
include
"OpenMMAmoeba.h"
#
include
"openmm/RPMDIntegrator.h"
#
include
"openmm/RPMDIntegrator.h"
#
include
"openmm/DrudeForce.h"
#
include
"openmm/DrudeLangevinIntegrator.h"
#
include
"openmm/serialization/SerializationNode.h"
#
include
"openmm/serialization/SerializationNode.h"
#
include
"openmm/serialization/SerializationProxy.h"
#
include
"openmm/serialization/SerializationProxy.h"
#
include
"openmm/serialization/XmlSerializer.h"
#
include
"openmm/serialization/XmlSerializer.h"
...
...
wrappers/python/src/swig_doxygen/doxygen/Doxyfile.in
View file @
a9f16906
...
@@ -570,7 +570,8 @@ INPUT = "@CMAKE_SOURCE_DIR@/openmmapi" \
...
@@ -570,7 +570,8 @@ INPUT = "@CMAKE_SOURCE_DIR@/openmmapi" \
"@CMAKE_SOURCE_DIR@/serialization/include/openmm/serialization/SerializationProxy.h" \
"@CMAKE_SOURCE_DIR@/serialization/include/openmm/serialization/SerializationProxy.h" \
"@CMAKE_SOURCE_DIR@/serialization/include/openmm/serialization/XmlSerializer.h" \
"@CMAKE_SOURCE_DIR@/serialization/include/openmm/serialization/XmlSerializer.h" \
"@CMAKE_SOURCE_DIR@/plugins/amoeba/openmmapi" \
"@CMAKE_SOURCE_DIR@/plugins/amoeba/openmmapi" \
"@CMAKE_SOURCE_DIR@/plugins/rpmd/openmmapi"
"@CMAKE_SOURCE_DIR@/plugins/rpmd/openmmapi" \
"@CMAKE_SOURCE_DIR@/plugins/drude/openmmapi"
# This tag can be used to specify the character encoding of the source files
# This tag can be used to specify the character encoding of the source files
# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is
# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
a9f16906
...
@@ -138,6 +138,9 @@ SKIP_METHODS = [('State',),
...
@@ -138,6 +138,9 @@ SKIP_METHODS = [('State',),
(
'Platform'
,
'registerKernelFactory'
),
(
'Platform'
,
'registerKernelFactory'
),
(
'IntegrateRPMDStepKernel'
,),
(
'IntegrateRPMDStepKernel'
,),
(
'RPMDIntegrator'
,
'getState'
),
(
'RPMDIntegrator'
,
'getState'
),
(
'DrudeForceImpl'
,),
(
'CalcDrudeForceKernel'
,),
(
'IntegrateDrudeLangevinStepKernel'
,),
(
'XmlSerializer'
,
'serialize'
),
(
'XmlSerializer'
,
'serialize'
),
(
'XmlSerializer'
,
'deserialize'
),
(
'XmlSerializer'
,
'deserialize'
),
]
]
...
@@ -439,5 +442,7 @@ UNITS = {
...
@@ -439,5 +442,7 @@ UNITS = {
(
"System"
,
"getConstraintParameters"
)
:
(
None
,
(
None
,
None
,
'unit.nanometer'
)),
(
"System"
,
"getConstraintParameters"
)
:
(
None
,
(
None
,
None
,
'unit.nanometer'
)),
(
"System"
,
"getForce"
)
:
(
None
,
()),
(
"System"
,
"getForce"
)
:
(
None
,
()),
(
"System"
,
"getVirtualSite"
)
:
(
None
,
()),
(
"System"
,
"getVirtualSite"
)
:
(
None
,
()),
(
"DrudeLangevinIntegrator"
,
"getDrudeTemperature"
)
:
(
"unit.kelvin"
,
()),
(
"DrudeLangevinIntegrator"
,
"getDrudeFriction"
)
:
(
"1/unit.picosecond"
,
()),
}
}
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