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Commit a9f16906 authored by Peter Eastman's avatar Peter Eastman
Browse files

Created Python wrapper for Drude plugin

parent c25b90c0
...@@ -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
......
...@@ -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":
......
...@@ -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"
......
...@@ -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
......
...@@ -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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