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Commit 8e656070 authored by Lee-Ping Wang's avatar Lee-Ping Wang
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Merge branch 'master' of https://github.com/SimTk/openmm

parents 6160b726 ff6af025
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Showing with 52 additions and 70 deletions
plugins/drude/platforms/cuda/CMakeLists.txt
View file @ 8e656070
......@@ -109,9 +109,11 @@ 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} debug ${OPENMM_LIBRARY_NAME}CUDA_d optimized ${OPENMM_LIBRARY_NAME}CUDA)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_DRUDE_TARGET} optimized ${SHARED_DRUDE_TARGET})
SET_TARGET_PROPERTIES(${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(${SHARED_TARGET} PROPERTIES LINK_FLAGS "-F/Library/Frameworks -framework CUDA")
SET_TARGET_PROPERTIES(${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)
......
plugins/drude/platforms/cuda/tests/CMakeLists.txt
View file @ 8e656070
......@@ -15,7 +15,9 @@ FOREACH(TEST_PROG ${TEST_PROGS})
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_DRUDE_TARGET} ${SHARED_TARGET})
IF (APPLE)
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "-F/Library/Frameworks -framework CUDA")
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)
IF (OPENMM_BUILD_CUDA_DOUBLE_PRECISION_TESTS)
......
plugins/drude/platforms/opencl/CMakeLists.txt
View file @ 8e656070
......@@ -109,7 +109,7 @@ ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB} ${OPENCL_LIBRARIES} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}OpenCL_d optimized ${OPENMM_LIBRARY_NAME}OpenCL)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_DRUDE_TARGET} optimized ${SHARED_DRUDE_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "-msse2 -DOPENMM_BUILDING_SHARED_LIBRARY")
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)
# Ensure that links to the main OpenCL library will be resolved.
......
plugins/drude/platforms/opencl/tests/CMakeLists.txt
View file @ 8e656070
......@@ -14,6 +14,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_DRUDE_TARGET} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single)
IF (OPENMM_BUILD_OPENCL_DOUBLE_PRECISION_TESTS)
ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed)
......
plugins/drude/platforms/reference/src/ReferenceDrudeKernels.cpp
View file @ 8e656070
......@@ -56,7 +56,12 @@ static vector<RealVec>& extractForces(ContextImpl& context) {
return *((vector<RealVec>*) data->forces);
}
static double computeShiftedKineticEnergy(ContextImpl& context, vector<double>& inverseMasses, double timeShift, ReferenceConstraintAlgorithm* constraints) {
static ReferenceConstraints& extractConstraints(ContextImpl& context) {
ReferencePlatform::PlatformData* data = reinterpret_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
return *(ReferenceConstraints*) data->constraints;
}
static double computeShiftedKineticEnergy(ContextImpl& context, vector<double>& inverseMasses, double timeShift) {
const System& system = context.getSystem();
int numParticles = system.getNumParticles();
vector<RealVec>& posData = extractPositions(context);
......@@ -75,10 +80,7 @@ static double computeShiftedKineticEnergy(ContextImpl& context, vector<double>&
// Apply constraints to them.
if (constraints != NULL) {
constraints->setTolerance(1e-4);
constraints->applyToVelocities(posData, shiftedVel, inverseMasses);
}
extractConstraints(context).applyToVelocities(posData, shiftedVel, inverseMasses, 1e-4);
// Compute the kinetic energy.
......@@ -224,8 +226,6 @@ void ReferenceCalcDrudeForceKernel::copyParametersToContext(ContextImpl& context
}
ReferenceIntegrateDrudeLangevinStepKernel::~ReferenceIntegrateDrudeLangevinStepKernel() {
if (constraints != NULL)
delete constraints;
}
void ReferenceIntegrateDrudeLangevinStepKernel::initialize(const System& system, const DrudeLangevinIntegrator& integrator, const DrudeForce& force) {
......@@ -254,23 +254,6 @@ void ReferenceIntegrateDrudeLangevinStepKernel::initialize(const System& system,
pairInvReducedMass.push_back((m1+m2)/(m1*m2));
}
normalParticles.insert(normalParticles.begin(), particles.begin(), particles.end());
// Prepare constraints.
if (system.getNumConstraints() > 0) {
vector<pair<int, int> > constraintIndices;
vector<RealOpenMM> constraintDistances;
for (int i = 0; i < system.getNumConstraints(); ++i) {
int particle1, particle2;
double distance;
system.getConstraintParameters(i, particle1, particle2, distance);
if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances.push_back(distance);
}
}
constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
}
}
void ReferenceIntegrateDrudeLangevinStepKernel::execute(ContextImpl& context, const DrudeLangevinIntegrator& integrator) {
......@@ -330,8 +313,7 @@ void ReferenceIntegrateDrudeLangevinStepKernel::execute(ContextImpl& context, co
// Apply constraints.
if (constraints != NULL)
constraints->apply(pos, xPrime, particleInvMass);
extractConstraints(context).apply(pos, xPrime, particleInvMass, integrator.getConstraintTolerance());
// Record the constrained positions and velocities.
......@@ -348,12 +330,10 @@ void ReferenceIntegrateDrudeLangevinStepKernel::execute(ContextImpl& context, co
}
double ReferenceIntegrateDrudeLangevinStepKernel::computeKineticEnergy(ContextImpl& context, const DrudeLangevinIntegrator& integrator) {
return computeShiftedKineticEnergy(context, particleInvMass, 0.5*integrator.getStepSize(), constraints);
return computeShiftedKineticEnergy(context, particleInvMass, 0.5*integrator.getStepSize());
}
ReferenceIntegrateDrudeSCFStepKernel::~ReferenceIntegrateDrudeSCFStepKernel() {
if (constraints != NULL)
delete constraints;
if (minimizerPos != NULL)
lbfgs_free(minimizerPos);
}
......@@ -377,23 +357,6 @@ void ReferenceIntegrateDrudeSCFStepKernel::initialize(const System& system, cons
particleInvMass.push_back(mass == 0.0 ? 0.0 : 1.0/mass);
}
// Prepare constraints.
if (system.getNumConstraints() > 0) {
vector<pair<int, int> > constraintIndices;
vector<RealOpenMM> constraintDistances;
for (int i = 0; i < system.getNumConstraints(); ++i) {
int particle1, particle2;
double distance;
system.getConstraintParameters(i, particle1, particle2, distance);
if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances.push_back(distance);
}
}
constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
}
// Initialize the energy minimizer.
minimizerPos = lbfgs_malloc(drudeParticles.size()*3);
......@@ -424,8 +387,7 @@ void ReferenceIntegrateDrudeSCFStepKernel::execute(ContextImpl& context, const D
// Apply constraints.
if (constraints != NULL)
constraints->apply(pos, xPrime, particleInvMass);
extractConstraints(context).apply(pos, xPrime, particleInvMass, integrator.getConstraintTolerance());
// Record the constrained positions and velocities.
......@@ -446,7 +408,7 @@ void ReferenceIntegrateDrudeSCFStepKernel::execute(ContextImpl& context, const D
}
double ReferenceIntegrateDrudeSCFStepKernel::computeKineticEnergy(ContextImpl& context, const DrudeSCFIntegrator& integrator) {
return computeShiftedKineticEnergy(context, particleInvMass, 0.5*integrator.getStepSize(), constraints);
return computeShiftedKineticEnergy(context, particleInvMass, 0.5*integrator.getStepSize());
}
struct MinimizerData {
......
plugins/drude/platforms/reference/src/ReferenceDrudeKernels.h
View file @ 8e656070
......@@ -86,7 +86,7 @@ private:
class ReferenceIntegrateDrudeLangevinStepKernel : public IntegrateDrudeLangevinStepKernel {
public:
ReferenceIntegrateDrudeLangevinStepKernel(std::string name, const Platform& platform, ReferencePlatform::PlatformData& data) :
IntegrateDrudeLangevinStepKernel(name, platform), data(data), constraints(NULL) {
IntegrateDrudeLangevinStepKernel(name, platform), data(data) {
}
~ReferenceIntegrateDrudeLangevinStepKernel();
/**
......@@ -118,7 +118,6 @@ private:
std::vector<double> particleInvMass;
std::vector<double> pairInvTotalMass;
std::vector<double> pairInvReducedMass;
ReferenceConstraintAlgorithm* constraints;
};
/**
......@@ -127,7 +126,7 @@ private:
class ReferenceIntegrateDrudeSCFStepKernel : public IntegrateDrudeSCFStepKernel {
public:
ReferenceIntegrateDrudeSCFStepKernel(std::string name, const Platform& platform, ReferencePlatform::PlatformData& data) :
IntegrateDrudeSCFStepKernel(name, platform), data(data), constraints(NULL), minimizerPos(NULL) {
IntegrateDrudeSCFStepKernel(name, platform), data(data), minimizerPos(NULL) {
}
~ReferenceIntegrateDrudeSCFStepKernel();
/**
......@@ -157,7 +156,6 @@ private:
ReferencePlatform::PlatformData& data;
std::vector<int> drudeParticles;
std::vector<double> particleInvMass;
ReferenceConstraintAlgorithm* constraints;
lbfgsfloatval_t *minimizerPos;
lbfgs_parameter_t minimizerParams;
};
......
plugins/drude/platforms/reference/tests/CMakeLists.txt
View file @ 8e656070
......@@ -26,5 +26,6 @@ FOREACH(TEST_PROG ${TEST_PROGS})
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_OPENMM_DRUDE_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
ENDFOREACH(TEST_PROG ${TEST_PROGS})
plugins/drude/serialization/CMakeLists.txt
View file @ 8e656070
......@@ -81,7 +81,7 @@ INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src )
# Create the library
ADD_LIBRARY(${OPENMM_DRUDE_SERIALIZATION_LIBRARY_NAME} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
TARGET_LINK_LIBRARIES(${OPENMM_DRUDE_SERIALIZATION_LIBRARY_NAME} ${OPENMM_DRUDE_LIBRARY_NAME} ${OPENMM_SERIALIZATION_LIBRARY_NAME} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${OPENMM_DRUDE_SERIALIZATION_LIBRARY_NAME} PROPERTIES COMPILE_FLAGS "-DOPENMM_DRUDE_SERIALIZATION_BUILDING_SHARED_LIBRARY -DTIXML_USE_STL -DIEEE_8087")
SET_TARGET_PROPERTIES(${OPENMM_DRUDE_SERIALIZATION_LIBRARY_NAME} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_DRUDE_SERIALIZATION_BUILDING_SHARED_LIBRARY -DTIXML_USE_STL -DIEEE_8087")
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${OPENMM_DRUDE_SERIALIZATION_LIBRARY_NAME})
ADD_SUBDIRECTORY(tests)
plugins/drude/serialization/tests/CMakeLists.txt
View file @ 8e656070
......@@ -12,6 +12,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# All tests use shared libraries
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${OPENMM_SERIALIZATION_LIBRARY_NAME} ${OPENMM_DRUDE_SERIALIZATION_LIBRARY_NAME} ${OPENMM_DRUDE_LIBRARY_NAME})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
ENDFOREACH(TEST_PROG ${TEST_PROGS})
plugins/rpmd/CMakeLists.txt
View file @ 8e656070
......@@ -97,7 +97,7 @@ INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/platforms/reference/src/S
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
ADD_LIBRARY(${SHARED_RPMD_TARGET} SHARED ${SOURCE_RPMD_FILES} ${SOURCE_RPMD_INCLUDE_FILES} ${API_RPMD_ABS_INCLUDE_FILES})
SET_TARGET_PROPERTIES(${SHARED_RPMD_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_RPMD_BUILDING_SHARED_LIBRARY -DLEPTON_BUILDING_SHARED_LIBRARY")
SET_TARGET_PROPERTIES(${SHARED_RPMD_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_RPMD_BUILDING_SHARED_LIBRARY -DLEPTON_BUILDING_SHARED_LIBRARY")
#IF( CREATE_SERIALIZABLE_OPENMM_RPMD )
# ADD_LIBRARY(${SHARED_RPMD_SERIALIZABLE_TARGET} SHARED ${SOURCE_RPMD_FILES} ${SOURCE_RPMD_INCLUDE_FILES} ${API_RPMD_ABS_INCLUDE_FILES})
......@@ -107,7 +107,7 @@ SET_TARGET_PROPERTIES(${SHARED_RPMD_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_R
IF(OPENMM_BUILD_STATIC_LIB)
ADD_LIBRARY(${STATIC_RPMD_TARGET} STATIC ${SOURCE_RPMD_FILES} ${SOURCE_RPMD_INCLUDE_FILES} ${API_RPMD_ABS_INCLUDE_FILES})
SET_TARGET_PROPERTIES(${STATIC_RPMD_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_USE_STATIC_LIBRARIES -DOPENMM_BUILDING_STATIC_LIBRARY -DLEPTON_USE_STATIC_LIBRARIES -DLEPTON_BUILDING_STATIC_LIBRARY")
SET_TARGET_PROPERTIES(${STATIC_RPMD_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_USE_STATIC_LIBRARIES -DOPENMM_BUILDING_STATIC_LIBRARY -DLEPTON_USE_STATIC_LIBRARIES -DLEPTON_BUILDING_STATIC_LIBRARY")
ENDIF(OPENMM_BUILD_STATIC_LIB)
#IF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
......
plugins/rpmd/platforms/cuda/CMakeLists.txt
View file @ 8e656070
......@@ -109,9 +109,11 @@ ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB} ${CUDA_LIBRARIES} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}CUDA_d optimized ${OPENMM_LIBRARY_NAME}CUDA)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_RPMD_TARGET} optimized ${SHARED_RPMD_TARGET})
SET_TARGET_PROPERTIES(${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(${SHARED_TARGET} PROPERTIES LINK_FLAGS "-F/Library/Frameworks -framework CUDA")
SET_TARGET_PROPERTIES(${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)
......
plugins/rpmd/platforms/cuda/tests/CMakeLists.txt
View file @ 8e656070
......@@ -15,7 +15,9 @@ FOREACH(TEST_PROG ${TEST_PROGS})
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_RPMD_TARGET} ${SHARED_TARGET})
IF (APPLE)
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "-F/Library/Frameworks -framework CUDA")
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)
IF (OPENMM_BUILD_CUDA_DOUBLE_PRECISION_TESTS)
......
plugins/rpmd/platforms/opencl/CMakeLists.txt
View file @ 8e656070
......@@ -108,7 +108,7 @@ ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB} ${OPENCL_LIBRARIES} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}OpenCL_d optimized ${OPENMM_LIBRARY_NAME}OpenCL)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${SHARED_RPMD_TARGET} optimized ${SHARED_RPMD_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "-msse2 -DOPENMM_BUILDING_SHARED_LIBRARY")
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)
# Ensure that links to the main OpenCL library will be resolved.
......
plugins/rpmd/platforms/opencl/tests/CMakeLists.txt
View file @ 8e656070
......@@ -14,6 +14,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_RPMD_TARGET} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single)
IF (OPENMM_BUILD_OPENCL_DOUBLE_PRECISION_TESTS)
ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed)
......
plugins/rpmd/platforms/reference/tests/CMakeLists.txt
View file @ 8e656070
......@@ -26,5 +26,6 @@ FOREACH(TEST_PROG ${TEST_PROGS})
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_OPENMM_RPMD_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
ENDFOREACH(TEST_PROG ${TEST_PROGS})
serialization/CMakeLists.txt
View file @ 8e656070
......@@ -77,7 +77,7 @@ INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
# Create the library
ADD_LIBRARY(${OPENMM_SERIALIZATION_LIBRARY_NAME} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
TARGET_LINK_LIBRARIES(${OPENMM_SERIALIZATION_LIBRARY_NAME} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${OPENMM_SERIALIZATION_LIBRARY_NAME} PROPERTIES COMPILE_FLAGS "-DOPENMM_BUILDING_SHARED_LIBRARY -DTIXML_USE_STL -DIEEE_8087")
SET_TARGET_PROPERTIES(${OPENMM_SERIALIZATION_LIBRARY_NAME} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_SHARED_LIBRARY -DTIXML_USE_STL -DIEEE_8087")
INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${OPENMM_SERIALIZATION_LIBRARY_NAME})
INSTALL_FILES(/include/openmm/serialization FILES ${CMAKE_CURRENT_SOURCE_DIR}/include/openmm/serialization/SerializationNode.h)
INSTALL_FILES(/include/openmm/serialization FILES ${CMAKE_CURRENT_SOURCE_DIR}/include/openmm/serialization/SerializationProxy.h)
......
serialization/tests/CMakeLists.txt
View file @ 8e656070
......@@ -12,6 +12,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# All tests use shared libraries
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${OPENMM_SERIALIZATION_LIBRARY_NAME})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
ENDFOREACH(TEST_PROG ${TEST_PROGS})
tests/CMakeLists.txt
View file @ 8e656070
......@@ -11,6 +11,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# All tests use shared library only
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
ENDFOREACH(TEST_PROG ${TEST_PROGS})
wrappers/python/setup.py
View file @ 8e656070
......@@ -196,11 +196,8 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
extra_compile_args.append('/EHsc')
else:
if platform.system() == 'Darwin':
macVersion = [int(x) for x in platform.mac_ver()[0].split('.')]
if tuple(macVersion) < (10, 6):
os.environ['MACOSX_DEPLOYMENT_TARGET']='10.5'
extra_link_args.append('-Wl,-rpath,'+openmm_lib_path)
extra_compile_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7']
extra_link_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7', '-Wl', '-rpath', openmm_lib_path]
library_dirs=[openmm_lib_path]
include_dirs=openmm_include_path.split(';')
......
wrappers/python/simtk/unit/basedimension.py
View file @ 8e656070
......@@ -90,6 +90,16 @@ class BaseDimension(object):
def __repr__(self):
return 'BaseDimension("%s")' % self.name
def __eq__(self, other):
if isinstance(other, BaseDimension):
return self._index == other._index
return False
def __ne__(self, other):
if isinstance(other, BaseDimension):
return self._index != other._index
return False
# run module directly for testing
if __name__=='__main__':
......
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