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Commit 19d2885a authored by Lee-Ping's avatar Lee-Ping
Browse files

Merge github.com:SimTk/openmm

parents 99ef4344 57a6768e
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Showing with 186 additions and 311 deletions
plugins/amoeba/openmmapi/include/openmm/AmoebaOutOfPlaneBendForce.h
View file @ 19d2885a
...@@ -172,6 +172,10 @@ private: ...@@ -172,6 +172,10 @@ private:
std::vector<OutOfPlaneBendInfo> outOfPlaneBends; std::vector<OutOfPlaneBendInfo> outOfPlaneBends;
}; };
/**
* This is an internal class used to record information about a bend.
* @private
*/
class AmoebaOutOfPlaneBendForce::OutOfPlaneBendInfo { class AmoebaOutOfPlaneBendForce::OutOfPlaneBendInfo {
public: public:
int particle1, particle2, particle3, particle4; int particle1, particle2, particle3, particle4;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaPiTorsionForce.h
View file @ 19d2885a
...@@ -121,6 +121,10 @@ private: ...@@ -121,6 +121,10 @@ private:
std::vector<PiTorsionInfo> piTorsions; std::vector<PiTorsionInfo> piTorsions;
}; };
/**
* This is an internal class used to record information about a torsion.
* @private
*/
class AmoebaPiTorsionForce::PiTorsionInfo { class AmoebaPiTorsionForce::PiTorsionInfo {
public: public:
int particle1, particle2, particle3, particle4, particle5, particle6; int particle1, particle2, particle3, particle4, particle5, particle6;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaStretchBendForce.h
View file @ 19d2885a
...@@ -124,6 +124,10 @@ private: ...@@ -124,6 +124,10 @@ private:
std::vector<StretchBendInfo> stretchBends; std::vector<StretchBendInfo> stretchBends;
}; };
/**
* This is an internal class used to record information about a stretch-bend.
* @private
*/
class AmoebaStretchBendForce::StretchBendInfo { class AmoebaStretchBendForce::StretchBendInfo {
public: public:
int particle1, particle2, particle3; int particle1, particle2, particle3;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionTorsionForce.h
View file @ 19d2885a
...@@ -145,6 +145,10 @@ private: ...@@ -145,6 +145,10 @@ private:
std::vector<TorsionTorsionGridInfo> torsionTorsionGrids; std::vector<TorsionTorsionGridInfo> torsionTorsionGrids;
}; };
/**
* This is an internal class used to record information about a torsion-torsion term.
* @private
*/
class AmoebaTorsionTorsionForce::TorsionTorsionInfo { class AmoebaTorsionTorsionForce::TorsionTorsionInfo {
public: public:
...@@ -163,6 +167,10 @@ public: ...@@ -163,6 +167,10 @@ public:
} }
}; };
/**
* This is an internal class used to record information about a grid.
* @private
*/
class AmoebaTorsionTorsionForce::TorsionTorsionGridInfo { class AmoebaTorsionTorsionForce::TorsionTorsionGridInfo {
public: public:
......
plugins/amoeba/openmmapi/include/openmm/AmoebaVdwForce.h
View file @ 19d2885a
...@@ -230,6 +230,10 @@ private: ...@@ -230,6 +230,10 @@ private:
std::vector< std::vector< std::vector<double> > > sigEpsTable; std::vector< std::vector< std::vector<double> > > sigEpsTable;
}; };
/**
* This is an internal class used to record information about a particle.
* @private
*/
class AmoebaVdwForce::VdwInfo { class AmoebaVdwForce::VdwInfo {
public: public:
int parentIndex; int parentIndex;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaWcaDispersionForce.h
View file @ 19d2885a
...@@ -137,6 +137,10 @@ private: ...@@ -137,6 +137,10 @@ private:
std::vector<WcaDispersionInfo> parameters; std::vector<WcaDispersionInfo> parameters;
}; };
/**
* This is an internal class used to record information about a particle.
* @private
*/
class AmoebaWcaDispersionForce::WcaDispersionInfo { class AmoebaWcaDispersionForce::WcaDispersionInfo {
public: public:
double radius, epsilon; double radius, epsilon;
......
plugins/amoeba/platforms/cuda/CMakeLists.txt
View file @ 19d2885a
...@@ -27,9 +27,9 @@ SET(SHARED_TARGET ${OPENMMAMOEBACUDA_LIBRARY_NAME}) ...@@ -27,9 +27,9 @@ SET(SHARED_TARGET ${OPENMMAMOEBACUDA_LIBRARY_NAME})
# Ensure that debug libraries have "_d" appended to their names. # Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition. # CMake gets this right on Windows automatically with this definition.
IF (${CMAKE_GENERATOR} MATCHES "Visual Studio") IF (MSVC)
SET(CMAKE_DEBUG_POSTFIX "_d" CACHE INTERNAL "" FORCE) SET(CMAKE_DEBUG_POSTFIX "_d" CACHE INTERNAL "" FORCE)
ENDIF (${CMAKE_GENERATOR} MATCHES "Visual Studio") ENDIF (MSVC)
# But on Unix or Cygwin we have to add the suffix manually # But on Unix or Cygwin we have to add the suffix manually
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug) IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
...@@ -109,7 +109,12 @@ ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug) ...@@ -109,7 +109,12 @@ ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB} ${CUDA_LIBRARIES} ${PTHREADS_LIB}) TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB} ${CUDA_LIBRARIES} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}CUDA_d optimized ${OPENMM_LIBRARY_NAME}CUDA) TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}CUDA_d optimized ${OPENMM_LIBRARY_NAME}CUDA)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_AMOEBA_TARGET} optimized ${SHARED_AMOEBA_TARGET}) TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_AMOEBA_TARGET} optimized ${SHARED_AMOEBA_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_BUILDING_SHARED_LIBRARY") SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_SHARED_LIBRARY")
IF (APPLE)
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS} -F/Library/Frameworks -framework CUDA")
ELSE (APPLE)
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}")
ENDIF (APPLE)
INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins) INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
# Ensure that links to the main CUDA library will be resolved. # Ensure that links to the main CUDA library will be resolved.
......
plugins/amoeba/platforms/cuda/tests/CMakeLists.txt
View file @ 19d2885a
...@@ -14,6 +14,11 @@ FOREACH(TEST_PROG ${TEST_PROGS}) ...@@ -14,6 +14,11 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# Link with shared library # Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG}) ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_AMOEBA_TARGET} ${SHARED_TARGET}) TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_AMOEBA_TARGET} ${SHARED_TARGET})
IF (APPLE)
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS} -F/Library/Frameworks -framework CUDA" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ELSE (APPLE)
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ENDIF (APPLE)
ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single) ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single)
IF (OPENMM_BUILD_CUDA_DOUBLE_PRECISION_TESTS) IF (OPENMM_BUILD_CUDA_DOUBLE_PRECISION_TESTS)
ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed) ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed)
......
plugins/amoeba/platforms/reference/CMakeLists.txt
View file @ 19d2885a
#--------------------------------------------------- #---------------------------------------------------
# OpenMMAmoeba REFERENCE Platform # OpenMM Reference Amoeba Implementation
# #
# Creates OpenMM library, base name=OpenMMAmoebaReference. # Creates OpenMM library, base name=OpenMMAmoebaReference.
# Default libraries are shared & optimized. Variants # Default libraries are shared & optimized. Variants
# are created for static (_static) and debug (_d). # are created for debug (_d).
# #
# Windows: # Windows:
# OpenMMAmoebaReference[_d].dll # OpenMMAmoebaReference[_d].dll
# OpenMMAmoebaReference[_d].lib # OpenMMAmoebaReference[_d].lib
# OpenMMAmoebaReference_static[_d].lib # Unix:
# Unix: # libOpenMMAmoebaReference[_d].so
# libOpenMMAmoebaReference[_d].so #----------------------------------------------------
# libOpenMMAmoebaReference_static[_d].a
#---------------------------------------------------- # 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 .)
# logging
# Collect up information about the version of the OpenMM library we're building
SET(LOG TRUE) # and make it available to the code so it can be built into the binaries.
IF(LOG) SET(OPENMMAMOEBAREFERENCE_LIBRARY_NAME OpenMMAmoebaReference)
SET(LOG_FILE "CMakeLog.txt" )
FILE( WRITE ${LOG_FILE} "In plugins/amoeba/platforms/reference\n") SET(SHARED_TARGET ${OPENMMAMOEBAREFERENCE_LIBRARY_NAME})
ENDIF(LOG)
# Ensure that debug libraries have "_d" appended to their names.
IF(LOG) # CMake gets this right on Windows automatically with this definition.
MACRO(LOG_DIR LOG_FILE DIR_LIST ) IF (MSVC)
SET(CMAKE_DEBUG_POSTFIX "_d" CACHE INTERNAL "" FORCE)
FILE( APPEND ${LOG_FILE} "\n${DIR_LIST}\n") ENDIF (MSVC)
FOREACH(currentFile ${ARGN})
FILE( APPEND ${LOG_FILE} " ${currentFile}\n" ) # But on Unix or Cygwin we have to add the suffix manually
ENDFOREACH(currentFile) IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(SHARED_TARGET ${SHARED_TARGET}_d)
ENDMACRO(LOG_DIR) ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
ENDIF(LOG)
# These are all the places to search for header files which are
MESSAGE( "YYY Reference tests") # to be part of the API.
# ---------------------------------------------------------------------------- SET(API_INCLUDE_DIRS) # start empty
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
SET(DO_TESTS TRUE) # append
SET(API_INCLUDE_DIRS ${API_INCLUDE_DIRS}
# The source is organized into subdirectories, but we handle them all from ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include
# this CMakeLists file rather than letting CMake visit them as SUBDIRS. ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
SET(OPENMM_AMOEBA_SOURCE_SUBDIRS .) ENDFOREACH(subdir)
# Collect up information about the version of the OpenMM library we're building # We'll need both *relative* path names, starting with their API_INCLUDE_DIRS,
# and make it available to the code so it can be built into the binaries. # and absolute pathnames.
SET(API_REL_INCLUDE_FILES) # start these out empty
SET(OPENMM_REFERENCE_LIBRARY_NAME OpenMMAmoebaReference) SET(API_ABS_INCLUDE_FILES)
SET(SHARED_TARGET ${OPENMM_REFERENCE_LIBRARY_NAME}) FOREACH(dir ${API_INCLUDE_DIRS})
SET(STATIC_TARGET ${OPENMM_REFERENCE_LIBRARY_NAME}_static) FILE(GLOB fullpaths ${dir}/*.h) # returns full pathnames
SET(API_ABS_INCLUDE_FILES ${API_ABS_INCLUDE_FILES} ${fullpaths})
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition. FOREACH(pathname ${fullpaths})
IF (${CMAKE_GENERATOR} MATCHES "Visual Studio") GET_FILENAME_COMPONENT(filename ${pathname} NAME)
SET(CMAKE_DEBUG_POSTFIX "_d" CACHE INTERNAL "" FORCE) SET(API_REL_INCLUDE_FILES ${API_REL_INCLUDE_FILES} ${dir}/${filename})
ENDIF (${CMAKE_GENERATOR} MATCHES "Visual Studio") ENDFOREACH(pathname)
ENDFOREACH(dir)
# But on Unix or Cygwin we have to add the suffix manually
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug) # collect up source files
SET(SHARED_TARGET ${SHARED_TARGET}_d) SET(SOURCE_FILES) # empty
SET(STATIC_TARGET ${STATIC_TARGET}_d) SET(SOURCE_INCLUDE_FILES)
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
# These are all the places to search for header files which are FILE(GLOB_RECURSE src_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.cpp ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.c)
# to be part of the API. FILE(GLOB incl_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.h)
SET(API_AMOEBA_INCLUDE_DIRS) # start empty SET(SOURCE_FILES ${SOURCE_FILES} ${src_files}) #append
FOREACH(subdir ${OPENMM_AMOEBA_SOURCE_SUBDIRS}) SET(SOURCE_INCLUDE_FILES ${SOURCE_INCLUDE_FILES} ${incl_files})
# append INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
SET(API_AMOEBA_INCLUDE_DIRS ${API_AMOEBA_INCLUDE_DIRS} ENDFOREACH(subdir)
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
ENDFOREACH(subdir) 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)
IF(LOG) INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/src)
LOG_DIR( ${LOG_FILE} "OPENMM_SOURCE_SUBDIRS" ${OPENMM_SOURCE_SUBDIRS} ) INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/reference/src/SimTKReference)
LOG_DIR( ${LOG_FILE} "OPENMM_AMOEBA_SOURCE_SUBDIRS" ${OPENMM_AMOEBA_SOURCE_SUBDIRS} )
LOG_DIR( ${LOG_FILE} "API_AMOEBA_INCLUDE_DIRS" ${API_AMOEBA_INCLUDE_DIRS} ) # Create the library
LOG_DIR( ${LOG_FILE} "CMAKE_CURRENT_SOURCE_DIR" ${CMAKE_CURRENT_SOURCE_DIR} )
ENDIF(LOG) ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
## ----------------------------------------------------------------------------
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
# We'll need both *relative* path names, starting with their API_AMOEBA_INCLUDE_DIRS, SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME}_d)
# and absolute pathnames. ELSE (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(API_AMOEBA_REL_INCLUDE_FILES) # start these out empty SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME})
SET(API_AMOEBA_ABS_INCLUDE_FILES) ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB})
FOREACH(dir ${API_AMOEBA_INCLUDE_DIRS}) TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_AMOEBA_TARGET} optimized ${SHARED_AMOEBA_TARGET})
FILE(GLOB fullpaths ${dir}/*.h) # returns full pathnames SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_SHARED_LIBRARY")
SET(API_AMOEBA_ABS_INCLUDE_FILES ${API_AMOEBA_ABS_INCLUDE_FILES} ${fullpaths}) SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}")
FOREACH(pathname ${fullpaths}) INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
GET_FILENAME_COMPONENT(filename ${pathname} NAME) SUBDIRS (tests)
SET(API_AMOEBA_REL_INCLUDE_FILES ${API_AMOEBA_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})
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)
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)
plugins/amoeba/platforms/reference/sharedTarget/CMakeLists.txt deleted 100644 → 0
View file @ 99ef4344
#
# 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 @ 19d2885a
...@@ -6,8 +6,8 @@ ...@@ -6,8 +6,8 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2008 Stanford University and the Authors. * * Portions copyright (c) 2008-2013 Stanford University and the Authors. *
* Authors: * * Authors: Mark Friedrichs, Peter Eastman *
* Contributors: * * Contributors: *
* * * *
* This program is free software: you can redistribute it and/or modify * * This program is free software: you can redistribute it and/or modify *
...@@ -32,40 +32,33 @@ ...@@ -32,40 +32,33 @@
using namespace OpenMM; using namespace OpenMM;
#if defined(WIN32) extern "C" OPENMM_EXPORT void registerPlatforms() {
#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 registerKernelFactories() {
for (int i = 0; i < Platform::getNumPlatforms(); i++) {
Platform& platform = Platform::getPlatform(i);
if (dynamic_cast<ReferencePlatform*>(&platform) != NULL) {
AmoebaReferenceKernelFactory* factory = new AmoebaReferenceKernelFactory(); AmoebaReferenceKernelFactory* factory = new AmoebaReferenceKernelFactory();
platform.registerKernelFactory(CalcAmoebaBondForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaBondForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaAngleForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaInPlaneAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaInPlaneAngleForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory); platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaWcaDispersionForceKernel::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 { KernelImpl* AmoebaReferenceKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
ReferencePlatform::PlatformData& referencePlatformData = *static_cast<ReferencePlatform::PlatformData*>(context.getPlatformData()); ReferencePlatform::PlatformData& referencePlatformData = *static_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
......
plugins/amoeba/platforms/reference/tests/CMakeLists.txt
View file @ 19d2885a
# #
# Testing # 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_AMOEBA_TINKER_PARAMETER_FILE_TARGET "AmoebaTinkerParameterFile" )
#SET(AMOEBA_TINKER_PARAMETER_FILE_SOURCE_FILES "AmoebaTinkerParameterFile.cpp" )
#SET(AMOEBA_TINKER_PARAMETER_FILE_INCLUDE_FILES "AmoebaTinkerParameterFile.h" )
Set( SHARED_OPENMM__AMOEBA_TARGET OpenMMAmoeba)
Set( STATIC_OPENMM_TARGET OpenMMAmoeba_static)
Set( SHARED_CUDA_TARGET OpenMMAmoebaCuda )
Set( STATIC_CUDA_TARGET OpenMMCuda_static OpenMMAmoebaCuda_static)
#ADD_LIBRARY(${SHARED_AMOEBA_TINKER_PARAMETER_FILE_TARGET} SHARED ${AMOEBA_TINKER_PARAMETER_FILE_SOURCE_FILES} ${AMOEBA_TINKER_PARAMETER_FILE_INCLUDE_FILES} )
#SET_TARGET_PROPERTIES(${SHARED_AMOEBA_TINKER_PARAMETER_FILE_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_BUILDING_SHARED_LIBRARY -DLEPTON_BUILDING_SHARED_LIBRARY -DOPENMM_VALIDATE_BUILDING_SHARED_LIBRARY")
#TARGET_LINK_LIBRARIES(${SHARED_AMOEBA_TINKER_PARAMETER_FILE_TARGET} debug ${OPENMM_LIBRARY_NAME}_d optimized ${OPENMM_LIBRARY_NAME})
#TARGET_LINK_LIBRARIES(${SHARED_AMOEBA_TINKER_PARAMETER_FILE_TARGET} debug ${SHARED_OPENMM__AMOEBA_TARGET}_d optimized ${SHARED_OPENMM__AMOEBA_TARGET})
#TARGET_LINK_LIBRARIES(${SHARED_AMOEBA_TINKER_PARAMETER_FILE_TARGET} debug ${SHARED_CUDA_TARGET}_d optimized ${SHARED_CUDA_TARGET})
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(SHARED_CUDA_TARGET ${SHARED_CUDA_TARGET}_d)
SET(SHARED_OPENMM__AMOEBA_TARGET ${SHARED_OPENMM__AMOEBA_TARGET}_d)
#SET(STATIC_CUDA_TARGET ${STATIC_CUDA_TARGET}_d)
#Set(STATIC_OPENMM_TARGET ${STATIC_OPENMM_TARGET}_d)
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
#LINK_DIRECTORIES ENABLE_TESTING()
# Automatically create tests using files named "Test*.cpp" # Automatically create tests using files named "Test*.cpp"
FILE(GLOB TEST_PROGS "*Test*.cpp") FILE(GLOB TEST_PROGS "*Test*.cpp")
...@@ -39,43 +10,9 @@ FOREACH(TEST_PROG ${TEST_PROGS}) ...@@ -39,43 +10,9 @@ FOREACH(TEST_PROG ${TEST_PROGS})
GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE) GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE)
# Link with shared library # Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG}) ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
#TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_CUDA_TARGET} ${SHARED_AMOEBA_TINKER_PARAMETER_FILE_TARGET}) TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_AMOEBA_TARGET} ${SHARED_TARGET})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_OPENMM__AMOEBA_TARGET} ) SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT}) ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
# Link with static library
# SET(TEST_STATIC ${TEST_ROOT}Static)
# CUDA_ADD_EXECUTABLE(${TEST_STATIC} ${TEST_PROG})
# SET_TARGET_PROPERTIES(${TEST_STATIC}
# PROPERTIES
# COMPILE_FLAGS "-DOPENMM_USE_STATIC_LIBRARIES"
# )
# TARGET_LINK_LIBRARIES(${TEST_STATIC} ${STATIC_TARGET} ${STATIC_OPENMM_TARGET} ${STATIC_CUDA_TARGET})
# ADD_TEST(${TEST_STATIC} ${EXECUTABLE_OUTPUT_PATH}/${TEST_STATIC})
ENDFOREACH(TEST_PROG ${TEST_PROGS}) ENDFOREACH(TEST_PROG ${TEST_PROGS})
# TestCudaUsingParameterFile customized w/ command-line argument (input file name used in test)
#ADD_EXECUTABLE(TestAmoebaCudaUsingParameterFile TstAmoebaCudaUsingParameterFile.cpp)
#TARGET_LINK_LIBRARIES(TestAmoebaCudaUsingParameterFile ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_CUDA_TARGET})
#ADD_TEST(TestCudaUsingParameterFile "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFile" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/lambdaSdObcParameters.txt")
#ADD_TEST(TestCudaUsingParameterFile "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFile" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/bptiMdRfNoPbcParameters.txt")
#
#SET(TEST_ROOT TestCudaUsingParameterFile)
#SET(TEST_PROG TstCudaUsingParameterFile.cpp)
#SET(TEST_STATIC ${TEST_ROOT}Static)
#SET(INCLUDE_CUDA_STATIC 1)
#IF(INCLUDE_CUDA_STATIC)
# ADD_EXECUTABLE(${TEST_STATIC} ${TEST_PROG})
# SET_TARGET_PROPERTIES(${TEST_STATIC}
# PROPERTIES
# COMPILE_FLAGS "-DOPENMM_USE_STATIC_LIBRARIES"
# )
# TARGET_LINK_LIBRARIES(${TEST_STATIC} ${STATIC_TARGET} ${STATIC_BROOK_TARGET})
# ADD_TEST(${TEST_STATIC} "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFileStatic" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/lambdaSdObcParameters.txt")
# ADD_TEST(${TEST_STATIC} "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFileStatic" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/bptiMdRfNoPbcParameters.txt")
# ADD_TEST(${TEST_STATIC} "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFileStatic" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/bptiMdRfPbcParameters.txt" " +checkEnergyForceConsistent -checkForces" )
#ENDIF(INCLUDE_CUDA_STATIC)
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaAngleForce.cpp
View file @ 19d2885a
...@@ -43,6 +43,8 @@ ...@@ -43,6 +43,8 @@
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5; const double TOL = 1e-5;
#define PI_M 3.141592653589 #define PI_M 3.141592653589
#define RADIAN 57.29577951308 #define RADIAN 57.29577951308
...@@ -315,6 +317,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -315,6 +317,7 @@ int main( int numberOfArguments, char* argv[] ) {
try { try {
std::cout << "TestCudaAmoebaAngleForce running test..." << std::endl; std::cout << "TestCudaAmoebaAngleForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
//FILE* log = fopen( "AmoebaAngleForce.log", "w" );; //FILE* log = fopen( "AmoebaAngleForce.log", "w" );;
FILE* log = NULL; FILE* log = NULL;
//FILE* log = stderr; //FILE* log = stderr;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaBondForce.cpp
View file @ 19d2885a
...@@ -44,6 +44,8 @@ ...@@ -44,6 +44,8 @@
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5; const double TOL = 1e-5;
static void computeAmoebaBondForce(int bondIndex, std::vector<Vec3>& positions, AmoebaBondForce& AmoebaBondForce, static void computeAmoebaBondForce(int bondIndex, std::vector<Vec3>& positions, AmoebaBondForce& AmoebaBondForce,
...@@ -222,6 +224,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -222,6 +224,7 @@ int main( int numberOfArguments, char* argv[] ) {
try { try {
std::cout << "TestReferenceAmoebaBondForce running test..." << std::endl; std::cout << "TestReferenceAmoebaBondForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL; FILE* log = NULL;
//FILE* log = stderr; //FILE* log = stderr;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaGeneralizedKirkwoodForce.cpp
View file @ 19d2885a
...@@ -50,6 +50,9 @@ ...@@ -50,6 +50,9 @@
   
   
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4; const double TOL = 1e-4;
   
// setup for 2 ammonia molecules // setup for 2 ammonia molecules
...@@ -8470,6 +8473,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -8470,6 +8473,7 @@ int main( int numberOfArguments, char* argv[] ) {
   
try { try {
std::cout << "TestReferenceAmoebaGeneralizedKirkwoodForce running test..." << std::endl; std::cout << "TestReferenceAmoebaGeneralizedKirkwoodForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
   
FILE* log = NULL; FILE* log = NULL;
   
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaInPlaneAngleForce.cpp
View file @ 19d2885a
...@@ -44,6 +44,8 @@ ...@@ -44,6 +44,8 @@
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5; const double TOL = 1e-5;
#define PI_M 3.141592653589 #define PI_M 3.141592653589
#define RADIAN 57.29577951308 #define RADIAN 57.29577951308
...@@ -391,6 +393,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -391,6 +393,7 @@ int main( int numberOfArguments, char* argv[] ) {
try { try {
std::cout << "TestReferenceAmoebaInPlaneAngleForce running test..." << std::endl; std::cout << "TestReferenceAmoebaInPlaneAngleForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL; FILE* log = NULL;
//FILE* log = stderr; //FILE* log = stderr;
//FILE* log = fopen( "AmoebaInPlaneAngleForce.log", "w" );; //FILE* log = fopen( "AmoebaInPlaneAngleForce.log", "w" );;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
View file @ 19d2885a
...@@ -50,6 +50,9 @@ ...@@ -50,6 +50,9 @@
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4; const double TOL = 1e-4;
// setup for 2 ammonia molecules // setup for 2 ammonia molecules
...@@ -2803,6 +2806,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -2803,6 +2806,7 @@ int main( int numberOfArguments, char* argv[] ) {
try { try {
std::cout << "TestReferenceAmoebaMultipoleForce running test..." << std::endl; std::cout << "TestReferenceAmoebaMultipoleForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL; FILE* log = NULL;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaOutOfPlaneBendForce.cpp
View file @ 19d2885a
...@@ -44,6 +44,8 @@ ...@@ -44,6 +44,8 @@
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-3; const double TOL = 1e-3;
#define PI_M 3.141592653589 #define PI_M 3.141592653589
#define RADIAN 57.29577951308 #define RADIAN 57.29577951308
...@@ -521,6 +523,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -521,6 +523,7 @@ int main( int numberOfArguments, char* argv[] ) {
try { try {
std::cout << "TestReferenceAmoebaOutOfPlaneBendForce running test..." << std::endl; std::cout << "TestReferenceAmoebaOutOfPlaneBendForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
//FILE* log = stderr; //FILE* log = stderr;
FILE* log = NULL; FILE* log = NULL;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaPiTorsionForce.cpp
View file @ 19d2885a
...@@ -43,6 +43,8 @@ ...@@ -43,6 +43,8 @@
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-5; const double TOL = 1e-5;
#define PI_M 3.141592653589 #define PI_M 3.141592653589
#define RADIAN 57.29577951308 #define RADIAN 57.29577951308
...@@ -318,6 +320,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -318,6 +320,7 @@ int main( int numberOfArguments, char* argv[] ) {
try { try {
std::cout << "TestReferenceAmoebaPiTorsionForce running test..." << std::endl; std::cout << "TestReferenceAmoebaPiTorsionForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL; FILE* log = NULL;
//FILE* log = stderr; //FILE* log = stderr;
//FILE* log = fopen( "AmoebaPiTorsionForce1.log", "w" );; //FILE* log = fopen( "AmoebaPiTorsionForce1.log", "w" );;
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaStretchBendForce.cpp
View file @ 19d2885a
...@@ -45,6 +45,8 @@ const double DegreesToRadians = 3.14159265/180.0; ...@@ -45,6 +45,8 @@ const double DegreesToRadians = 3.14159265/180.0;
using namespace OpenMM; using namespace OpenMM;
extern "C" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
const double TOL = 1e-4; const double TOL = 1e-4;
#define PI_M 3.141592653589 #define PI_M 3.141592653589
#define RADIAN 57.29577951308 #define RADIAN 57.29577951308
...@@ -304,6 +306,7 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -304,6 +306,7 @@ int main( int numberOfArguments, char* argv[] ) {
try { try {
std::cout << "TestReferenceAmoebaStretchBendForce running test..." << std::endl; std::cout << "TestReferenceAmoebaStretchBendForce running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
FILE* log = NULL; FILE* log = NULL;
//FILE* log = stderr; //FILE* log = stderr;
......
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