Skip to content

GitLab

Commit ef830210 authored by peastman's avatar peastman
Browse files

Plugins work with CPU platform. This involved separating the reference... 

Plugins work with CPU platform.  This involved separating the reference implementations of plugins into their own libraries.
parent b4150b1b
Hide whitespace changes
Inline Side-by-side
Showing with 218 additions and 290 deletions
plugins/amoeba/CMakeLists.txt
View file @ ef830210
......@@ -24,7 +24,7 @@ SET(CREATE_SERIALIZABLE_OPENMM_AMOEBA FALSE )
# The source is organized into subdirectories, but we handle them all from
# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
SET(OPENMM_AMOEBA_PLUGIN_SOURCE_SUBDIRS . openmmapi platforms/reference)
SET(OPENMM_AMOEBA_PLUGIN_SOURCE_SUBDIRS . openmmapi)
# Collect up information about the version of the OpenMM library we're building
# and make it available to the code so it can be built into the binaries.
......@@ -94,11 +94,6 @@ FOREACH(subdir ${OPENMM_AMOEBA_PLUGIN_SOURCE_SUBDIRS})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
ENDFOREACH(subdir)
INCLUDE_DIRECTORIES(BEFORE ${OPENMM_DIR}/platforms/reference/src)
INCLUDE_DIRECTORIES(BEFORE ${OPENMM_DIR}/platforms/reference/src/SimTKReference)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/platforms/reference/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/platforms/reference/src/SimTKReference)
# ----------------------------------------------------------------------------
# If API_AMOEBA wrappers are being generated, and add them to the build.
......@@ -162,9 +157,10 @@ IF(OPENMM_BUILD_STATIC_LIB)
TARGET_LINK_LIBRARIES( ${STATIC_AMOEBA_TARGET} ${STATIC_TARGET} )
ENDIF(OPENMM_BUILD_STATIC_LIB)
ADD_SUBDIRECTORY(platforms/reference/tests)
# Which hardware platforms to build
ADD_SUBDIRECTORY(platforms/reference)
IF(CUDA_FOUND)
SET(OPENMM_BUILD_AMOEBA_CUDA_LIB ON CACHE BOOL "Build OpenMMAmoebaCuda library for Nvidia GPUs")
ELSE(CUDA_FOUND)
......@@ -175,16 +171,10 @@ SET(OPENMM_BUILD_AMOEBA_PATH)
SET(OPENMM_BUILD_AMOEBA_CUDA_PATH)
IF(OPENMM_BUILD_AMOEBA_CUDA_LIB)
ADD_SUBDIRECTORY(platforms/cuda)
SET(OPENMM_BUILD_AMOEBA_PATH ${CMAKE_CURRENT_SOURCE_DIR}/platforms/cuda)
SET(OPENMM_BUILD_AMOEBA_CUDA_PATH ${CMAKE_CURRENT_SOURCE_DIR}/platforms/cuda)
SET(OPENMM_AMOEBA_CUDA_SOURCE_SUBDIRS . openmmapi olla platforms/cuda)
ENDIF(OPENMM_BUILD_AMOEBA_CUDA_LIB)
#SET(OPENMM_BUILD_OPENCL_LIB OFF CACHE BOOL "Build OpenMMOpenCL library for Nvidia GPUs")
#IF(OPENMM_BUILD_OPENCL_LIB)
# ADD_SUBDIRECTORY(platforms/opencl)
#ENDIF(OPENMM_BUILD_OPENCL_LIB)
INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${SHARED_AMOEBA_TARGET})
IF( CREATE_SERIALIZABLE_OPENMM_AMOEBA )
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${SHARED_AMOEBA_SERIALIZABLE_TARGET})
......@@ -199,18 +189,6 @@ INSTALL_FILES(/include FILES ${CORE_HEADERS})
INSTALL_FILES(/include/openmm FILES ${TOP_HEADERS})
INSTALL_FILES(/include/openmm/internal FILES ${INTERNAL_HEADERS})
#
# Allow automated build and dashboard.
#
#INCLUDE (Dart)
#IF (UNIX AND NOT CYGWIN AND NOT APPLE)
# IF (NOT CMAKE_BUILD_TYPE OR CMAKE_BUILD_TYPE MATCHES Debug)
# ADD_DEFINITIONS(-fprofile-arcs -ftest-coverage)
# LINK_LIBRARIES(gcov)
# ENDIF (NOT CMAKE_BUILD_TYPE OR CMAKE_BUILD_TYPE MATCHES Debug)
#ENDIF (UNIX AND NOT CYGWIN AND NOT APPLE)
#
# Testing
#
......@@ -226,8 +204,3 @@ ENDIF (EXECUTABLE_OUTPUT_PATH)
IF (OPENMM_BUILD_SERIALIZATION_SUPPORT)
ADD_SUBDIRECTORY(serialization)
ENDIF (OPENMM_BUILD_SERIALIZATION_SUPPORT)
#INCLUDE(ApiDoxygen.cmake)
#ADD_SUBDIRECTORY(tests)
#ADD_SUBDIRECTORY(examples)
plugins/amoeba/platforms/reference/CMakeLists.txt
View file @ ef830210
#---------------------------------------------------
# OpenMMAmoeba REFERENCE Platform
# OpenMM Reference Amoeba Implementation
#
# Creates OpenMM library, base name=OpenMMAmoebaReference.
# Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d).
# are created for debug (_d).
#
# Windows:
# OpenMMAmoebaReference[_d].dll
# OpenMMAmoebaReference[_d].lib
# OpenMMAmoebaReference_static[_d].lib
# Unix:
# libOpenMMAmoebaReference[_d].so
# libOpenMMAmoebaReference_static[_d].a
#----------------------------------------------------
# ----------------------------------------------------------------------------
# logging
SET(LOG TRUE)
IF(LOG)
SET(LOG_FILE "CMakeLog.txt" )
FILE( WRITE ${LOG_FILE} "In plugins/amoeba/platforms/reference\n")
ENDIF(LOG)
IF(LOG)
MACRO(LOG_DIR LOG_FILE DIR_LIST )
FILE( APPEND ${LOG_FILE} "\n${DIR_LIST}\n")
FOREACH(currentFile ${ARGN})
FILE( APPEND ${LOG_FILE} " ${currentFile}\n" )
ENDFOREACH(currentFile)
ENDMACRO(LOG_DIR)
ENDIF(LOG)
MESSAGE( "YYY Reference tests")
# ----------------------------------------------------------------------------
SET(DO_TESTS TRUE)
# The source is organized into subdirectories, but we handle them all from
# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
SET(OPENMM_AMOEBA_SOURCE_SUBDIRS .)
SET(OPENMM_SOURCE_SUBDIRS .)
# Collect up information about the version of the OpenMM library we're building
# and make it available to the code so it can be built into the binaries.
SET(OPENMM_REFERENCE_LIBRARY_NAME OpenMMAmoebaReference)
SET(OPENMMAMOEBAREFERENCE_LIBRARY_NAME OpenMMAmoebaReference)
SET(SHARED_TARGET ${OPENMM_REFERENCE_LIBRARY_NAME})
SET(STATIC_TARGET ${OPENMM_REFERENCE_LIBRARY_NAME}_static)
SET(SHARED_TARGET ${OPENMMAMOEBAREFERENCE_LIBRARY_NAME})
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
......@@ -61,78 +32,64 @@ ENDIF (${CMAKE_GENERATOR} MATCHES "Visual Studio")
# But on Unix or Cygwin we have to add the suffix manually
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(SHARED_TARGET ${SHARED_TARGET}_d)
SET(STATIC_TARGET ${STATIC_TARGET}_d)
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
# These are all the places to search for header files which are
# to be part of the API.
SET(API_AMOEBA_INCLUDE_DIRS) # start empty
FOREACH(subdir ${OPENMM_AMOEBA_SOURCE_SUBDIRS})
SET(API_INCLUDE_DIRS) # start empty
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
# append
SET(API_AMOEBA_INCLUDE_DIRS ${API_AMOEBA_INCLUDE_DIRS}
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
SET(API_INCLUDE_DIRS ${API_INCLUDE_DIRS}
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
ENDFOREACH(subdir)
## ----------------------------------------------------------------------------
IF(LOG)
LOG_DIR( ${LOG_FILE} "OPENMM_SOURCE_SUBDIRS" ${OPENMM_SOURCE_SUBDIRS} )
LOG_DIR( ${LOG_FILE} "OPENMM_AMOEBA_SOURCE_SUBDIRS" ${OPENMM_AMOEBA_SOURCE_SUBDIRS} )
LOG_DIR( ${LOG_FILE} "API_AMOEBA_INCLUDE_DIRS" ${API_AMOEBA_INCLUDE_DIRS} )
LOG_DIR( ${LOG_FILE} "CMAKE_CURRENT_SOURCE_DIR" ${CMAKE_CURRENT_SOURCE_DIR} )
ENDIF(LOG)
## ----------------------------------------------------------------------------
# We'll need both *relative* path names, starting with their API_AMOEBA_INCLUDE_DIRS,
# We'll need both *relative* path names, starting with their API_INCLUDE_DIRS,
# and absolute pathnames.
SET(API_AMOEBA_REL_INCLUDE_FILES) # start these out empty
SET(API_AMOEBA_ABS_INCLUDE_FILES)
SET(API_REL_INCLUDE_FILES) # start these out empty
SET(API_ABS_INCLUDE_FILES)
FOREACH(dir ${API_AMOEBA_INCLUDE_DIRS})
FOREACH(dir ${API_INCLUDE_DIRS})
FILE(GLOB fullpaths ${dir}/*.h) # returns full pathnames
SET(API_AMOEBA_ABS_INCLUDE_FILES ${API_AMOEBA_ABS_INCLUDE_FILES} ${fullpaths})
SET(API_ABS_INCLUDE_FILES ${API_ABS_INCLUDE_FILES} ${fullpaths})
FOREACH(pathname ${fullpaths})
GET_FILENAME_COMPONENT(filename ${pathname} NAME)
SET(API_AMOEBA_REL_INCLUDE_FILES ${API_AMOEBA_REL_INCLUDE_FILES} ${dir}/${filename})
SET(API_REL_INCLUDE_FILES ${API_REL_INCLUDE_FILES} ${dir}/${filename})
ENDFOREACH(pathname)
ENDFOREACH(dir)
## ----------------------------------------------------------------------------
IF(LOG)
LOG_DIR( ${LOG_FILE} "API_AMOEBA_REL_INCLUDE_FILES" ${API_AMOEBA_REL_INCLUDE_FILES} )
LOG_DIR( ${LOG_FILE} "OPENMM_DIR" ${OPENMM_DIR} )
ENDIF(LOG)
## ----------------------------------------------------------------------------
# collect up source files
SET(SOURCE_FILES) # empty
SET(SOURCE_INCLUDE_FILES)
FOREACH(subdir ${OPENMM_AMOEBA_SOURCE_SUBDIRS})
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
FILE(GLOB_RECURSE src_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.cpp ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.c)
FILE(GLOB incl_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.h)
SET(SOURCE_FILES ${SOURCE_FILES} ${src_files}) #append
SET(SOURCE_INCLUDE_FILES ${SOURCE_INCLUDE_FILES} ${incl_files})
IF(LOG)
LOG_DIR( ${LOG_FILE} "Adding include dir: " ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include )
ENDIF(LOG)
INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
ENDFOREACH(subdir)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/include)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/src)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/src/SimTKReference)
IF(LOG)
LOG_DIR( ${LOG_FILE} "CMAKE_CURRENT_SOURCE_DIR" ${CMAKE_CURRENT_SOURCE_DIR} )
FILE( APPEND ${LOG_FILE} "CMAKE_CURRENT_SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR}\n" )
LOG_DIR( ${LOG_FILE} "SOURCE_FILES" ${SOURCE_FILES} )
LOG_DIR( ${LOG_FILE} "SOURCE_INCLUDE_FILES" ${SOURCE_INCLUDE_FILES} )
ENDIF(LOG)
INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/src)
MESSAGE( "YYY Reference tests")
# SUBDIRS (sharedTarget staticTarget)
SUBDIRS (sharedTarget)
SUBDIRS (tests)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src/SimTKReference)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/src/SimTKReference)
# Create the library
ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME}_d)
ELSE (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME})
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_AMOEBA_TARGET} optimized ${SHARED_AMOEBA_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_SHARED_LIBRARY")
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}")
INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
SUBDIRS (tests)
plugins/amoeba/platforms/reference/sharedTarget/CMakeLists.txt deleted 100644 → 0
View file @ b4150b1b
#
# Include REFERENCE related files.
#
# ----------------------------------------------------------------------------
# logging
SET(LOG FALSE)
IF(LOG)
SET(LOG_FILE "CMakeLog.txt" )
FILE( WRITE ${LOG_FILE} "In amoeba/platforms/reference/sharedTarget Cmake\n")
# FILE( APPEND ${LOG_FILE} "BROOK_LIB_PATH=${BROOK_LIB_PATH}\n")
ENDIF(LOG)
IF(LOG)
MACRO(LOG_DIR LOG_FILE DIR_LIST )
FILE( APPEND ${LOG_FILE} "\n${DIR_LIST}\n")
FOREACH(currentFile ${ARGN})
FILE( APPEND ${LOG_FILE} " ${currentFile}\n" )
ENDFOREACH(currentFile)
ENDMACRO(LOG_DIR)
ENDIF(LOG)
# ----------------------------------------------------------------------------
SET(OPENMM_BUILD_AMOEBA_PATH ${CMAKE_SOURCE_DIR}/plugins/amoeba)
# ----------------------------------------------------------------------------
IF(LOG)
LOG_DIR( ${LOG_FILE} "Pre OPENMM_SOURCE_SUBDIRS" ${OPENMM_SOURCE_SUBDIRS} )
LOG_DIR( ${LOG_FILE} "Pre OPENMM_AMOEBA_SOURCE_SUBDIRS " ${OPENMM_AMOEBA_SOURCE_SUBDIRS} )
LOG_DIR( ${LOG_FILE} "Pre SOURCE_FILES" ${SOURCE_FILES} )
ENDIF(LOG)
## ----------------------------------------------------------------------------
INCLUDE_DIRECTORIES(${REFERENCE_INCLUDE})
LINK_DIRECTORIES(${REFERENCE_TARGET_LINK})
FOREACH(subdir ${OPENMM_AMOEBA_SOURCE_SUBDIRS})
FILE(GLOB src_files ${OPENMM_BUILD_AMOEBA_PATH}/platforms/reference/${subdir}/src/*.cu ${OPENMM_BUILD_AMOEBA_PATH}/platforms/reference/src/*/*.cu)
SET(SOURCE_FILES ${SOURCE_FILES} ${src_files})
INCLUDE_DIRECTORIES(BEFORE ${OPENMM_BUILD_AMOEBA_PATH}/platforms/reference/../${subdir}/include)
ENDFOREACH(subdir)
# ----------------------------------------------------------------------------
IF(LOG)
LOG_DIR( ${LOG_FILE} "OPENMM_BUILD_AMOEBA_PATH" ${OPENMM_BUILD_AMOEBA_PATH} )
FILE( APPEND ${LOG_FILE} "OPENMM_BUILD_AMOEBA_PATH=${OPENMM_BUILD_AMOEBA_PATH}\n")
LOG_DIR( ${LOG_FILE} "OPENMM_SOURCE_SUBDIRS" ${OPENMM_SOURCE_SUBDIRS} )
LOG_DIR( ${LOG_FILE} "CMAKE_SOURCE_DIR" ${CMAKE_SOURCE_DIR} )
LOG_DIR( ${LOG_FILE} "REFERENCE_INCLUDE" ${REFERENCE_INCLUDE} )
LOG_DIR( ${LOG_FILE} "REFERENCE_TARGET_LINK" ${REFERENCE_TARGET_LINK} )
LOG_DIR( ${LOG_FILE} "SHARED_TARGET" ${SHARED_TARGET} )
LOG_DIR( ${LOG_FILE} "OPENMM_DIR" ${OPENMM_DIR} )
LOG_DIR( ${LOG_FILE} "SOURCE_FILES" ${SOURCE_FILES} )
ENDIF(LOG)
## ----------------------------------------------------------------------------
# REFERENCE_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/jama/include)
INCLUDE_DIRECTORIES(${OPENMM_BUILD_AMOEBA_PATH}/platforms/reference/../src
${OPENMM_BUILD_AMOEBA_PATH}/platforms/reference/include
${OPENMM_DIR}/platforms/reference/src
${OPENMM_DIR}/platforms/reference/include
${OPENMM_DIR}/platforms/reference/src/kernels
${OPENMM_DIR}/openmmapi/include )
ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}_d optimized ${OPENMM_LIBRARY_NAME} )
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}Cuda_d optimized ${OPENMM_LIBRARY_NAME}Cuda )
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_AMOEBA_LIBRARY_NAME}_d optimized ${OPENMM_AMOEBA_LIBRARY_NAME} )
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMMREFERENCE_BUILDING_SHARED_LIBRARY -DOPENMMREFERENCEAMOEBA_BUILDING_SHARED_LIBRARY")
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${SHARED_TARGET})
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernelFactory.cpp
View file @ ef830210
......@@ -6,8 +6,8 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: *
* Portions copyright (c) 2008-2013 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
......@@ -32,40 +32,33 @@
using namespace OpenMM;
#if defined(WIN32)
#include <windows.h>
extern "C" void initAmoebaReferenceKernels();
BOOL WINAPI DllMain(HANDLE hModule, DWORD ul_reason_for_call, LPVOID lpReserved) {
if (ul_reason_for_call == DLL_PROCESS_ATTACH)
initAmoebaReferenceKernels();
return TRUE;
}
#else
extern "C" void __attribute__((constructor)) initAmoebaReferenceKernels();
#endif
extern "C" void initAmoebaReferenceKernels() {
for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){
Platform& platform = Platform::getPlatform(ii);
if( platform.getName() == "Reference" ){
extern "C" OPENMM_EXPORT void registerPlatforms() {
}
extern "C" OPENMM_EXPORT void registerKernelFactories() {
for (int i = 0; i < Platform::getNumPlatforms(); i++) {
Platform& platform = Platform::getPlatform(i);
if (dynamic_cast<ReferencePlatform*>(&platform) != NULL) {
AmoebaReferenceKernelFactory* factory = new AmoebaReferenceKernelFactory();
platform.registerKernelFactory(CalcAmoebaBondForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaInPlaneAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaBondForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaInPlaneAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaWcaDispersionForceKernel::Name(), factory);
}
}
}
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories() {
registerKernelFactories();
}
KernelImpl* AmoebaReferenceKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
ReferencePlatform::PlatformData& referencePlatformData = *static_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
......
plugins/amoeba/platforms/reference/tests/CMakeLists.txt
View file @ ef830210
#
# Testing
#
ENABLE_TESTING()
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/include)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/openmmapi/include/openmm)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/src)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/src/kernels)
Set( SHARED_OPENMM__AMOEBA_TARGET OpenMMAmoeba)
Set( STATIC_OPENMM_TARGET OpenMMAmoeba_static)
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(SHARED_OPENMM__AMOEBA_TARGET ${SHARED_OPENMM__AMOEBA_TARGET}_d)
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
#LINK_DIRECTORIES
ENABLE_TESTING()
# Automatically create tests using files named "Test*.cpp"
FILE(GLOB TEST_PROGS "*Test*.cpp")
......@@ -22,9 +10,8 @@ FOREACH(TEST_PROG ${TEST_PROGS})
GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE)
# Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_OPENMM__AMOEBA_TARGET} )
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_AMOEBA_TARGET} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaAngleForce.cpp
View file @ ef830210
......@@ -43,6 +43,8 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
......@@ -315,6 +317,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestCudaAmoebaAngleForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
//FILE* log = fopen( "AmoebaAngleForce.log", "w" );;
FILE* log = NULL;
//FILE* log = stderr;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaBondForce.cpp
View file @ ef830210
......@@ -44,6 +44,8 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5;
static void computeAmoebaBondForce(int bondIndex, std::vector<Vec3>& positions, AmoebaBondForce& AmoebaBondForce,
......@@ -222,6 +224,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaBondForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL;
//FILE* log = stderr;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaGeneralizedKirkwoodForce.cpp
View file @ ef830210
......@@ -50,6 +50,9 @@
 
 
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4;
 
// setup for 2 ammonia molecules
......@@ -8470,6 +8473,7 @@ int main( int numberOfArguments, char* argv[] ) {
 
try {
std::cout << "TestReferenceAmoebaGeneralizedKirkwoodForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
 
FILE* log = NULL;
 
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaInPlaneAngleForce.cpp
View file @ ef830210
......@@ -44,6 +44,8 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
......@@ -391,6 +393,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaInPlaneAngleForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL;
//FILE* log = stderr;
//FILE* log = fopen( "AmoebaInPlaneAngleForce.log", "w" );;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
View file @ ef830210
......@@ -50,6 +50,9 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4;
// setup for 2 ammonia molecules
......@@ -2803,6 +2806,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaMultipoleForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaOutOfPlaneBendForce.cpp
View file @ ef830210
......@@ -44,6 +44,8 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-3;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
......@@ -521,6 +523,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaOutOfPlaneBendForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
//FILE* log = stderr;
FILE* log = NULL;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaPiTorsionForce.cpp
View file @ ef830210
......@@ -43,6 +43,8 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
......@@ -318,6 +320,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaPiTorsionForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL;
//FILE* log = stderr;
//FILE* log = fopen( "AmoebaPiTorsionForce1.log", "w" );;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaStretchBendForce.cpp
View file @ ef830210
......@@ -45,6 +45,8 @@ const double DegreesToRadians = 3.14159265/180.0;
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
......@@ -304,6 +306,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaStretchBendForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL;
//FILE* log = stderr;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaTorsionTorsionForce.cpp
View file @ ef830210
......@@ -44,6 +44,9 @@
#include <vector>
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4;
TorsionTorsionGrid& getTorsionGrid( int gridIndex ) {
......@@ -2683,6 +2686,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaTorsionTorsionForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
//registerAmoebaCudaKernelFactories();
FILE* log = NULL;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaVdwForce.cpp
View file @ ef830210
......@@ -51,6 +51,8 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4;
void testVdw( FILE* log ) {
......@@ -1983,6 +1985,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaVdwForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL;
......
plugins/amoeba/platforms/reference/tests/TestReferenceWcaDispersionForce.cpp
View file @ ef830210
......@@ -50,6 +50,9 @@
using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4;
void compareForcesEnergy( std::string& testName, double expectedEnergy, double energy,
......@@ -171,6 +174,7 @@ int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestCudaAmoebaWcaDispersionForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL;
......
plugins/drude/CMakeLists.txt
View file @ ef830210
......@@ -22,7 +22,7 @@ SET(CREATE_SERIALIZABLE_OPENMM_DRUDE FALSE )
# The source is organized into subdirectories, but we handle them all from
# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
SET(OPENMM_DRUDE_PLUGIN_SOURCE_SUBDIRS . openmmapi platforms/reference)
SET(OPENMM_DRUDE_PLUGIN_SOURCE_SUBDIRS . openmmapi)
SET(OPENMM_DRUDE_LIBRARY_NAME OpenMMDrude)
SET(SHARED_DRUDE_TARGET ${OPENMM_DRUDE_LIBRARY_NAME})
......@@ -80,46 +80,18 @@ FOREACH(subdir ${OPENMM_DRUDE_PLUGIN_SOURCE_SUBDIRS})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
ENDFOREACH(subdir)
INCLUDE_DIRECTORIES(BEFORE ${OPENMM_DIR}/platforms/reference/src)
INCLUDE_DIRECTORIES(BEFORE ${OPENMM_DIR}/platforms/reference/src/SimTKReference)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/platforms/reference/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/platforms/reference/src/SimTKReference)
# ----------------------------------------------------------------------------
# If API_DRUDE wrappers are being generated, and add them to the build.
#IF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
# ADD_SUBDIRECTORY(wrappers)
# SET(SOURCE_DRUDE_FILES ${SOURCE_DRUDE_FILES} wrappers/DrudeOpenMMCWrapper.cpp wrappers/DrudeOpenMMFortranWrapper.cpp)
# SET_SOURCE_FILES_PROPERTIES(wrappers/DrudeOpenMMCWrapper.cpp wrappers/DrudeOpenMMFortranWrapper.cpp PROPERTIES GENERATED TRUE)
#ENDIF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
ADD_LIBRARY(${SHARED_DRUDE_TARGET} SHARED ${SOURCE_DRUDE_FILES} ${SOURCE_DRUDE_INCLUDE_FILES} ${API_DRUDE_ABS_INCLUDE_FILES})
SET_TARGET_PROPERTIES(${SHARED_DRUDE_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_DRUDE_BUILDING_SHARED_LIBRARY -DLEPTON_BUILDING_SHARED_LIBRARY")
#IF( CREATE_SERIALIZABLE_OPENMM_DRUDE )
# ADD_LIBRARY(${SHARED_DRUDE_SERIALIZABLE_TARGET} SHARED ${SOURCE_DRUDE_FILES} ${SOURCE_DRUDE_INCLUDE_FILES} ${API_DRUDE_ABS_INCLUDE_FILES})
# SET_TARGET_PROPERTIES(${SHARED_DRUDE_SERIALIZABLE_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_DRUDE_BUILDING_SHARED_LIBRARY -DLEPTON_BUILDING_SHARED_LIBRARY -DOPENMM_SERIALIZE")
# INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/../../serialization/include)
#ENDIF( CREATE_SERIALIZABLE_OPENMM_DRUDE )
IF(OPENMM_BUILD_STATIC_LIB)
ADD_LIBRARY(${STATIC_DRUDE_TARGET} STATIC ${SOURCE_DRUDE_FILES} ${SOURCE_DRUDE_INCLUDE_FILES} ${API_DRUDE_ABS_INCLUDE_FILES})
SET_TARGET_PROPERTIES(${STATIC_DRUDE_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_USE_STATIC_LIBRARIES -DOPENMM_BUILDING_STATIC_LIBRARY -DLEPTON_USE_STATIC_LIBRARIES -DLEPTON_BUILDING_STATIC_LIBRARY")
ENDIF(OPENMM_BUILD_STATIC_LIB)
#IF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
# ADD_DEPENDENCIES(${SHARED_DRUDE_TARGET} DrudeApiWrappers)
# IF( CREATE_SERIALIZABLE_OPENMM_DRUDE )
# ADD_DEPENDENCIES(${SHARED_DRUDE_SERIALIZABLE_TARGET} DrudeApiWrappers)
# ENDIF( CREATE_SERIALIZABLE_OPENMM_DRUDE )
# IF(OPENMM_BUILD_STATIC_LIB)
# ADD_DEPENDENCIES(${STATIC_DRUDE_TARGET} DrudeApiWrappers)
# ENDIF(OPENMM_BUILD_STATIC_LIB)
#ENDIF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
# ----------------------------------------------------------------------------
# On Linux need to link to libdl
......@@ -148,18 +120,9 @@ IF(OPENMM_BUILD_STATIC_LIB)
TARGET_LINK_LIBRARIES( ${STATIC_DRUDE_TARGET} ${STATIC_TARGET} )
ENDIF(OPENMM_BUILD_STATIC_LIB)
ADD_SUBDIRECTORY(platforms/reference/tests)
# Which hardware platforms to build
#SET(OPENMM_BUILD_DRUDE_PATH)
#SET(OPENMM_BUILD_DRUDE_CUDA_PATH)
#IF(OPENMM_BUILD_DRUDE_CUDA_LIB)
# ADD_SUBDIRECTORY(platforms/cuda)
# SET(OPENMM_BUILD_DRUDE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/platforms/cuda)
# SET(OPENMM_BUILD_DRUDE_CUDA_PATH ${CMAKE_CURRENT_SOURCE_DIR}/platforms/cuda)
# SET(OPENMM_DRUDE_CUDA_SOURCE_SUBDIRS . openmmapi olla platforms/cuda)
#ENDIF(OPENMM_BUILD_DRUDE_CUDA_LIB)
ADD_SUBDIRECTORY(platforms/reference)
IF(OPENCL_FOUND)
SET(OPENMM_BUILD_DRUDE_OPENCL_LIB ON CACHE BOOL "Build Drude implementation for OpenCL")
......
plugins/drude/platforms/reference/CMakeLists.txt 0 → 100644
View file @ ef830210
#---------------------------------------------------
# OpenMM Reference Drude Integrator
#
# Creates OpenMM library, base name=OpenMMDrudeReference.
# Default libraries are shared & optimized. Variants
# are created for debug (_d).
#
# Windows:
# OpenMMDrudeReference[_d].dll
# OpenMMDrudeReference[_d].lib
# Unix:
# libOpenMMDrudeReference[_d].so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
SET(OPENMM_SOURCE_SUBDIRS .)
# Collect up information about the version of the OpenMM library we're building
# and make it available to the code so it can be built into the binaries.
SET(OPENMMDRUDEREFERENCE_LIBRARY_NAME OpenMMDrudeReference)
SET(SHARED_TARGET ${OPENMMDRUDEREFERENCE_LIBRARY_NAME})
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF (${CMAKE_GENERATOR} MATCHES "Visual Studio")
SET(CMAKE_DEBUG_POSTFIX "_d" CACHE INTERNAL "" FORCE)
ENDIF (${CMAKE_GENERATOR} MATCHES "Visual Studio")
# But on Unix or Cygwin we have to add the suffix manually
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(SHARED_TARGET ${SHARED_TARGET}_d)
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
# These are all the places to search for header files which are
# to be part of the API.
SET(API_INCLUDE_DIRS) # start empty
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
# append
SET(API_INCLUDE_DIRS ${API_INCLUDE_DIRS}
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
ENDFOREACH(subdir)
# We'll need both *relative* path names, starting with their API_INCLUDE_DIRS,
# and absolute pathnames.
SET(API_REL_INCLUDE_FILES) # start these out empty
SET(API_ABS_INCLUDE_FILES)
FOREACH(dir ${API_INCLUDE_DIRS})
FILE(GLOB fullpaths ${dir}/*.h) # returns full pathnames
SET(API_ABS_INCLUDE_FILES ${API_ABS_INCLUDE_FILES} ${fullpaths})
FOREACH(pathname ${fullpaths})
GET_FILENAME_COMPONENT(filename ${pathname} NAME)
SET(API_REL_INCLUDE_FILES ${API_REL_INCLUDE_FILES} ${dir}/${filename})
ENDFOREACH(pathname)
ENDFOREACH(dir)
# collect up source files
SET(SOURCE_FILES) # empty
SET(SOURCE_INCLUDE_FILES)
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
FILE(GLOB_RECURSE src_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.cpp ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.c)
FILE(GLOB incl_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.h)
SET(SOURCE_FILES ${SOURCE_FILES} ${src_files}) #append
SET(SOURCE_INCLUDE_FILES ${SOURCE_INCLUDE_FILES} ${incl_files})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
ENDFOREACH(subdir)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/src)
# Create the library
INCLUDE_DIRECTORIES(${REFERENCE_INCLUDE_DIR})
ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME}_d)
ELSE (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME})
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_DRUDE_TARGET} optimized ${SHARED_DRUDE_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -msse2 -DOPENMM_BUILDING_SHARED_LIBRARY")
INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
SUBDIRS (tests)
plugins/drude/platforms/reference/src/ReferenceDrudeKernelFactory.cpp
View file @ ef830210
......@@ -32,24 +32,23 @@
using namespace OpenMM;
#if defined(WIN32)
#include <windows.h>
extern "C" void initDrudeReferenceKernels();
BOOL WINAPI DllMain(HANDLE hModule, DWORD ul_reason_for_call, LPVOID lpReserved) {
if (ul_reason_for_call == DLL_PROCESS_ATTACH)
initDrudeReferenceKernels();
return TRUE;
extern "C" OPENMM_EXPORT void registerPlatforms() {
}
extern "C" OPENMM_EXPORT void registerKernelFactories() {
for (int i = 0; i < Platform::getNumPlatforms(); i++) {
Platform& platform = Platform::getPlatform(i);
if (dynamic_cast<ReferencePlatform*>(&platform) != NULL) {
ReferenceDrudeKernelFactory* factory = new ReferenceDrudeKernelFactory();
platform.registerKernelFactory(CalcDrudeForceKernel::Name(), factory);
platform.registerKernelFactory(IntegrateDrudeLangevinStepKernel::Name(), factory);
platform.registerKernelFactory(IntegrateDrudeSCFStepKernel::Name(), factory);
}
}
#else
extern "C" void __attribute__((constructor)) initDrudeReferenceKernels();
#endif
}
extern "C" void initDrudeReferenceKernels() {
Platform& platform = Platform::getPlatformByName("Reference");
ReferenceDrudeKernelFactory* factory = new ReferenceDrudeKernelFactory();
platform.registerKernelFactory(CalcDrudeForceKernel::Name(), factory);
platform.registerKernelFactory(IntegrateDrudeLangevinStepKernel::Name(), factory);
platform.registerKernelFactory(IntegrateDrudeSCFStepKernel::Name(), factory);
extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories() {
registerKernelFactories();
}
KernelImpl* ReferenceDrudeKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
......
plugins/drude/platforms/reference/tests/CMakeLists.txt
View file @ ef830210
......@@ -2,11 +2,9 @@
# Testing
#
ENABLE_TESTING()
#INCLUDE_DIRECTORIES(${CUDA_INCLUDE})
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/include)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/openmmapi/include/openmm)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/src)
#INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/reference/src/kernels)
SET(SHARED_OPENMM_DRUDE_TARGET OpenMMDrude)
......
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