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}
### 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
FOREACH(subdir ${WRAPPER_BASE_SUBDIRS})
# append
......
......@@ -113,6 +113,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
'OpenMMSerialization',
'OpenMMAmoeba',
'OpenMMRPMD',
'OpenMMDrude',
]
if 'OPENMM_USE_DEBUG_LIBS' in os.environ:
if platform.system() == "Windows":
......
......@@ -45,6 +45,8 @@ namespace std {
#include "OpenMM.h"
#include "OpenMMAmoeba.h"
#include "openmm/RPMDIntegrator.h"
#include "openmm/DrudeForce.h"
#include "openmm/DrudeLangevinIntegrator.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/serialization/SerializationProxy.h"
#include "openmm/serialization/XmlSerializer.h"
......
......@@ -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/XmlSerializer.h" \
"@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
# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is
......
......@@ -138,6 +138,9 @@ SKIP_METHODS = [('State',),
('Platform', 'registerKernelFactory'),
('IntegrateRPMDStepKernel',),
('RPMDIntegrator', 'getState'),
('DrudeForceImpl',),
('CalcDrudeForceKernel',),
('IntegrateDrudeLangevinStepKernel',),
('XmlSerializer', 'serialize'),
('XmlSerializer', 'deserialize'),
]
......@@ -439,5 +442,7 @@ UNITS = {
("System", "getConstraintParameters") : (None, (None, None, 'unit.nanometer')),
("System", "getForce") : (None, ()),
("System", "getVirtualSite") : (None, ()),
("DrudeLangevinIntegrator", "getDrudeTemperature") : ("unit.kelvin", ()),
("DrudeLangevinIntegrator", "getDrudeFriction") : ("1/unit.picosecond", ()),
}
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment