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Commit f5980599 authored by Peter Eastman's avatar Peter Eastman
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Began converting AMOEBA to the new CUDA platform: AmoebaHarmonicBondForce,... 

Began converting AMOEBA to the new CUDA platform: AmoebaHarmonicBondForce, AmoebaHarmonicAngleForce, AmoebaHarmonicInPlaneAngleForce, AmoebaPiTorsionForce
parent 18fb6efc
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plugins/amoeba/platforms/cuda2/CMakeLists.txt 0 → 100644
View file @ f5980599
#---------------------------------------------------
# OpenMM CUDA Amoeba Implementation
#
# Creates OpenMM library, base name=OpenMMAmoebaCUDA.
# Default libraries are shared & optimized. Variants
# are created for debug (_d).
#
# Windows:
# OpenMMAmoebaCUDA[_d].dll
# OpenMMAmoebaCUDA[_d].lib
# Unix:
# libOpenMMAmoebaCUDA[_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(OPENMMAMOEBACUDA_LIBRARY_NAME OpenMMAmoebaCUDA)
SET(SHARED_TARGET ${OPENMMAMOEBACUDA_LIBRARY_NAME})
# Ensure that debug libraries have "_d" appended to their names.
# CMake gets this right on Windows automatically with this definition.
IF (${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/cuda2/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/cuda2/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_BINARY_DIR}/platforms/cuda2/src)
# Set variables needed for encoding kernel sources into a C++ class
SET(CUDA_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/src)
SET(CUDA_SOURCE_CLASS CudaAmoebaKernelSources)
SET(CUDA_KERNELS_CPP ${CMAKE_CURRENT_BINARY_DIR}/src/${CUDA_SOURCE_CLASS}.cpp)
SET(CUDA_KERNELS_H ${CMAKE_CURRENT_BINARY_DIR}/src/${CUDA_SOURCE_CLASS}.h)
SET(SOURCE_FILES ${SOURCE_FILES} ${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_BINARY_DIR}/src)
# Create the library
INCLUDE_DIRECTORIES(${CUDA_TOOLKIT_INCLUDE})
FILE(GLOB CUDA_KERNELS ${CUDA_SOURCE_DIR}/kernels/*.cu)
ADD_CUSTOM_COMMAND(OUTPUT ${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H}
COMMAND ${CMAKE_COMMAND}
ARGS -D CUDA_SOURCE_DIR=${CUDA_SOURCE_DIR} -D CUDA_KERNELS_CPP=${CUDA_KERNELS_CPP} -D CUDA_KERNELS_H=${CUDA_KERNELS_H} -D CUDA_SOURCE_CLASS=${CUDA_SOURCE_CLASS} -P ${CMAKE_SOURCE_DIR}/platforms/cuda2/EncodeCUDAFiles.cmake
DEPENDS ${CUDA_KERNELS}
)
SET_SOURCE_FILES_PROPERTIES(${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H} PROPERTIES GENERATED TRUE)
ADD_LIBRARY(${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} ${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_AMOEBA_TARGET} optimized ${SHARED_AMOEBA_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_BUILDING_SHARED_LIBRARY")
INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
# Ensure that links to the main CUDA library will be resolved.
IF (APPLE)
IF (CMAKE_BUILD_TYPE MATCHES Debug)
SET(CUDA_LIBRARY libOpenMMCUDA_d.dylib)
ELSE (CMAKE_BUILD_TYPE MATCHES Debug)
SET(CUDA_LIBRARY libOpenMMCUDA.dylib)
ENDIF (CMAKE_BUILD_TYPE MATCHES Debug)
INSTALL(CODE "EXECUTE_PROCESS(COMMAND install_name_tool -change ${CUDA_LIBRARY} @loader_path/${CUDA_LIBRARY} ${CMAKE_INSTALL_PREFIX}/lib/plugins/lib${SHARED_TARGET}.dylib)")
ENDIF (APPLE)
SUBDIRS (tests)
plugins/amoeba/platforms/cuda2/include/AmoebaCudaKernelFactory.h 0 → 100644
View file @ f5980599
#ifndef AMOEBA_OPENMM_CUDAKERNELFACTORY_H_
#define AMOEBA_OPENMM_CUDAKERNELFACTORY_H_
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* 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: *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/KernelFactory.h"
namespace OpenMM {
/**
* This KernelFactory creates all kernels for AmoebaCudaPlatform.
*/
class AmoebaCudaKernelFactory : public KernelFactory {
public:
KernelImpl* createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const;
};
} // namespace OpenMM
#endif /*AMOEBA_OPENMM_CUDAKERNELFACTORY_H_*/
plugins/amoeba/platforms/cuda2/src/AmoebaCudaKernelFactory.cpp 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "AmoebaCudaKernelFactory.h"
#include "AmoebaCudaKernels.h"
#include "CudaPlatform.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"
#include "openmm/internal/windowsExport.h"
using namespace OpenMM;
extern "C" void registerPlatforms() {
}
extern "C" OPENMM_EXPORT void registerKernelFactories() {
try {
Platform& platform = Platform::getPlatformByName("CUDA");
AmoebaCudaKernelFactory* factory = new AmoebaCudaKernelFactory();
platform.registerKernelFactory(CalcAmoebaHarmonicBondForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaUreyBradleyForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaHarmonicAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaHarmonicInPlaneAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaWcaDispersionForceKernel::Name(), factory);
}
catch (...) {
// Ignore. The CUDA platform isn't available.
}
}
extern "C" OPENMM_EXPORT void registerAmoebaCudaKernelFactories() {
try {
Platform::getPlatformByName("CUDA");
}
catch (...) {
Platform::registerPlatform(new CudaPlatform());
}
registerKernelFactories();
}
KernelImpl* AmoebaCudaKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
CudaPlatform::PlatformData& data = *static_cast<CudaPlatform::PlatformData*>(context.getPlatformData());
CudaContext& cu = *data.contexts[0];
if (name == CalcAmoebaHarmonicBondForceKernel::Name())
return new CudaCalcAmoebaHarmonicBondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcAmoebaHarmonicAngleForceKernel::Name())
return new CudaCalcAmoebaHarmonicAngleForceKernel(name, platform, cu, context.getSystem());
if (name == CalcAmoebaHarmonicInPlaneAngleForceKernel::Name())
return new CudaCalcAmoebaHarmonicInPlaneAngleForceKernel(name, platform, cu, context.getSystem());
// if (name == CalcAmoebaTorsionForceKernel::Name())
// return new CudaCalcAmoebaTorsionForceKernel(name, platform, cu, context.getSystem());
if (name == CalcAmoebaPiTorsionForceKernel::Name())
return new CudaCalcAmoebaPiTorsionForceKernel(name, platform, cu, context.getSystem());
// if (name == CalcAmoebaStretchBendForceKernel::Name())
// return new CudaCalcAmoebaStretchBendForceKernel(name, platform, cu, context.getSystem());
//
// if (name == CalcAmoebaOutOfPlaneBendForceKernel::Name())
// return new CudaCalcAmoebaOutOfPlaneBendForceKernel(name, platform, cu, context.getSystem());
//
// if (name == CalcAmoebaTorsionTorsionForceKernel::Name())
// return new CudaCalcAmoebaTorsionTorsionForceKernel(name, platform, cu, context.getSystem());
//
// if (name == CalcAmoebaMultipoleForceKernel::Name())
// return new CudaCalcAmoebaMultipoleForceKernel(name, platform, cu, context.getSystem());
//
// if (name == CalcAmoebaGeneralizedKirkwoodForceKernel::Name())
// return new CudaCalcAmoebaGeneralizedKirkwoodForceKernel(name, platform, cu, context.getSystem());
//
// if (name == CalcAmoebaVdwForceKernel::Name())
// return new CudaCalcAmoebaVdwForceKernel(name, platform, cu, context.getSystem());
//
// if (name == CalcAmoebaWcaDispersionForceKernel::Name())
// return new CudaCalcAmoebaWcaDispersionForceKernel(name, platform, cu, context.getSystem());
//
// if (name == CalcAmoebaUreyBradleyForceKernel::Name())
// return new CudaCalcAmoebaUreyBradleyForceKernel(name, platform, cu, context.getSystem());
throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
}
plugins/amoeba/platforms/cuda2/src/AmoebaCudaKernels.cpp 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman, Mark Friedrichs *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "AmoebaCudaKernels.h"
#include "CudaAmoebaKernelSources.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/AmoebaMultipoleForceImpl.h"
#include "openmm/internal/AmoebaWcaDispersionForceImpl.h"
#include "openmm/internal/AmoebaTorsionTorsionForceImpl.h"
#include "openmm/internal/NonbondedForceImpl.h"
#include "CudaBondedUtilities.h"
#include "CudaForceInfo.h"
#include "CudaKernelSources.h"
#include <cmath>
#ifdef _MSC_VER
#include <windows.h>
#endif
using namespace OpenMM;
using namespace std;
/* -------------------------------------------------------------------------- *
* AmoebaHarmonicBond *
* -------------------------------------------------------------------------- */
class CudaCalcAmoebaHarmonicBondForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const AmoebaHarmonicBondForce& force) : force(force) {
}
int getNumParticleGroups() {
return force.getNumBonds();
}
void getParticlesInGroup(int index, std::vector<int>& particles) {
int particle1, particle2;
double length, k;
force.getBondParameters(index, particle1, particle2, length, k);
particles.resize(2);
particles[0] = particle1;
particles[1] = particle2;
}
bool areGroupsIdentical(int group1, int group2) {
int particle1, particle2;
double length1, length2, k1, k2;
force.getBondParameters(group1, particle1, particle2, length1, k1);
force.getBondParameters(group2, particle1, particle2, length2, k2);
return (length1 == length2 && k1 == k2);
}
private:
const AmoebaHarmonicBondForce& force;
};
CudaCalcAmoebaHarmonicBondForceKernel::CudaCalcAmoebaHarmonicBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
CalcAmoebaHarmonicBondForceKernel(name, platform), cu(cu), system(system) {
}
CudaCalcAmoebaHarmonicBondForceKernel::~CudaCalcAmoebaHarmonicBondForceKernel() {
cu.setAsCurrent();
if (params != NULL)
delete params;
}
void CudaCalcAmoebaHarmonicBondForceKernel::initialize(const System& system, const AmoebaHarmonicBondForce& force) {
cu.setAsCurrent();
int numContexts = cu.getPlatformData().contexts.size();
int startIndex = cu.getContextIndex()*force.getNumBonds()/numContexts;
int endIndex = (cu.getContextIndex()+1)*force.getNumBonds()/numContexts;
numBonds = endIndex-startIndex;
if (numBonds == 0)
return;
vector<vector<int> > atoms(numBonds, vector<int>(2));
params = CudaArray::create<float2>(cu, numBonds, "bondParams");
vector<float2> paramVector(numBonds);
for (int i = 0; i < numBonds; i++) {
double length, k;
force.getBondParameters(startIndex+i, atoms[i][0], atoms[i][1], length, k);
paramVector[i] = make_float2((float) length, (float) k);
}
params->upload(paramVector);
map<string, string> replacements;
replacements["COMPUTE_FORCE"] = CudaAmoebaKernelSources::amoebaBondForce;
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(params->getDevicePointer(), "float2");
replacements["CUBIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicBondCubic());
replacements["QUARTIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicBondQuartic());
cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::bondForce, replacements), force.getForceGroup());
cu.addForce(new ForceInfo(force));
}
double CudaCalcAmoebaHarmonicBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
return 0.0;
}
//
///* -------------------------------------------------------------------------- *
// * AmoebaUreyBradley *
// * -------------------------------------------------------------------------- */
//
//class CudaCalcAmoebaUreyBradleyForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaUreyBradleyForce& force) : force(force) {
// }
// int getNumParticleGroups() {
// return force.getNumInteractions();
// }
// void getParticlesInGroup(int index, std::vector<int>& particles) {
// int particle1, particle2;
// double length, k;
// force.getUreyBradleyParameters(index, particle1, particle2, length, k);
// particles.resize(2);
// particles[0] = particle1;
// particles[1] = particle2;
// }
// bool areGroupsIdentical(int group1, int group2) {
// int particle1, particle2;
// double length1, length2, k1, k2;
// force.getUreyBradleyParameters(group1, particle1, particle2, length1, k1);
// force.getUreyBradleyParameters(group2, particle1, particle2, length2, k2);
// return (length1 == length2 && k1 == k2);
// }
//private:
// const AmoebaUreyBradleyForce& force;
//};
//
//CudaCalcAmoebaUreyBradleyForceKernel::CudaCalcAmoebaUreyBradleyForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaUreyBradleyForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaUreyBradleyForceKernel::~CudaCalcAmoebaUreyBradleyForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaUreyBradleyForceKernel::initialize(const System& system, const AmoebaUreyBradleyForce& force) {
//
// data.setAmoebaLocalForcesKernel( this );
//
// numInteractions = force.getNumInteractions();
// std::vector<int> particle1(numInteractions);
// std::vector<int> particle2(numInteractions);
// std::vector<float> length(numInteractions);
// std::vector<float> quadratic(numInteractions);
//
// for (int i = 0; i < numInteractions; i++) {
//
// int particle1Index, particle2Index;
// double lengthValue, kValue;
// force.getUreyBradleyParameters(i, particle1Index, particle2Index, lengthValue, kValue );
//
// particle1[i] = particle1Index;
// particle2[i] = particle2Index;
// length[i] = static_cast<float>( lengthValue );
// quadratic[i] = static_cast<float>( kValue );
// }
// gpuSetAmoebaUreyBradleyParameters( data.getAmoebaGpu(), particle1, particle2, length, quadratic,
// static_cast<float>(force.getAmoebaGlobalUreyBradleyCubic()),
// static_cast<float>(force.getAmoebaGlobalUreyBradleyQuartic()) );
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaUreyBradleyForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// if( data.getAmoebaLocalForcesKernel() == this ){
// computeAmoebaLocalForces( data );
// }
// return 0.0;
//}
/* -------------------------------------------------------------------------- *
* AmoebaHarmonicAngle *
* -------------------------------------------------------------------------- */
class CudaCalcAmoebaHarmonicAngleForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const AmoebaHarmonicAngleForce& force) : force(force) {
}
int getNumParticleGroups() {
return force.getNumAngles();
}
void getParticlesInGroup(int index, std::vector<int>& particles) {
int particle1, particle2, particle3;
double angle, k;
force.getAngleParameters(index, particle1, particle2, particle3, angle, k);
particles.resize(3);
particles[0] = particle1;
particles[1] = particle2;
particles[2] = particle3;
}
bool areGroupsIdentical(int group1, int group2) {
int particle1, particle2, particle3;
double angle1, angle2, k1, k2;
force.getAngleParameters(group1, particle1, particle2, particle3, angle1, k1);
force.getAngleParameters(group2, particle1, particle2, particle3, angle2, k2);
return (angle1 == angle2 && k1 == k2);
}
private:
const AmoebaHarmonicAngleForce& force;
};
CudaCalcAmoebaHarmonicAngleForceKernel::CudaCalcAmoebaHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
CalcAmoebaHarmonicAngleForceKernel(name, platform), cu(cu), system(system) {
}
CudaCalcAmoebaHarmonicAngleForceKernel::~CudaCalcAmoebaHarmonicAngleForceKernel() {
cu.setAsCurrent();
if (params != NULL)
delete params;
}
void CudaCalcAmoebaHarmonicAngleForceKernel::initialize(const System& system, const AmoebaHarmonicAngleForce& force) {
cu.setAsCurrent();
int numContexts = cu.getPlatformData().contexts.size();
int startIndex = cu.getContextIndex()*force.getNumAngles()/numContexts;
int endIndex = (cu.getContextIndex()+1)*force.getNumAngles()/numContexts;
numAngles = endIndex-startIndex;
if (numAngles == 0)
return;
vector<vector<int> > atoms(numAngles, vector<int>(3));
params = CudaArray::create<float2>(cu, numAngles, "angleParams");
vector<float2> paramVector(numAngles);
for (int i = 0; i < numAngles; i++) {
double angle, k;
force.getAngleParameters(startIndex+i, atoms[i][0], atoms[i][1], atoms[i][2], angle, k);
paramVector[i] = make_float2((float) angle, (float) k);
}
params->upload(paramVector);
map<string, string> replacements;
replacements["COMPUTE_FORCE"] = CudaAmoebaKernelSources::amoebaAngleForce;
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(params->getDevicePointer(), "float2");
replacements["CUBIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicAngleCubic());
replacements["QUARTIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicAngleQuartic());
replacements["PENTIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicAnglePentic());
replacements["SEXTIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicAngleSextic());
replacements["RAD_TO_DEG"] = cu.doubleToString(180/M_PI);
cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaKernelSources::angleForce, replacements), force.getForceGroup());
cu.addForce(new ForceInfo(force));
}
double CudaCalcAmoebaHarmonicAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
return 0.0;
}
/* -------------------------------------------------------------------------- *
* AmoebaHarmonicInPlaneAngle *
* -------------------------------------------------------------------------- */
class CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const AmoebaHarmonicInPlaneAngleForce& force) : force(force) {
}
int getNumParticleGroups() {
return force.getNumAngles();
}
void getParticlesInGroup(int index, std::vector<int>& particles) {
int particle1, particle2, particle3, particle4;
double angle, k;
force.getAngleParameters(index, particle1, particle2, particle3, particle4, angle, k);
particles.resize(4);
particles[0] = particle1;
particles[1] = particle2;
particles[2] = particle3;
particles[3] = particle4;
}
bool areGroupsIdentical(int group1, int group2) {
int particle1, particle2, particle3, particle4;
double angle1, angle2, k1, k2;
force.getAngleParameters(group1, particle1, particle2, particle3, particle4, angle1, k1);
force.getAngleParameters(group2, particle1, particle2, particle3, particle4, angle2, k2);
return (angle1 == angle2 && k1 == k2);
}
private:
const AmoebaHarmonicInPlaneAngleForce& force;
};
CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::CudaCalcAmoebaHarmonicInPlaneAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
CalcAmoebaHarmonicInPlaneAngleForceKernel(name, platform), cu(cu), system(system) {
}
CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::~CudaCalcAmoebaHarmonicInPlaneAngleForceKernel() {
cu.setAsCurrent();
if (params != NULL)
delete params;
}
void CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::initialize(const System& system, const AmoebaHarmonicInPlaneAngleForce& force) {
cu.setAsCurrent();
int numContexts = cu.getPlatformData().contexts.size();
int startIndex = cu.getContextIndex()*force.getNumAngles()/numContexts;
int endIndex = (cu.getContextIndex()+1)*force.getNumAngles()/numContexts;
numAngles = endIndex-startIndex;
if (numAngles == 0)
return;
vector<vector<int> > atoms(numAngles, vector<int>(4));
params = CudaArray::create<float2>(cu, numAngles, "angleParams");
vector<float2> paramVector(numAngles);
for (int i = 0; i < numAngles; i++) {
double angle, k;
force.getAngleParameters(startIndex+i, atoms[i][0], atoms[i][1], atoms[i][2], atoms[i][3], angle, k);
paramVector[i] = make_float2((float) angle, (float) k);
}
params->upload(paramVector);
map<string, string> replacements;
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(params->getDevicePointer(), "float2");
replacements["CUBIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicInPlaneAngleCubic());
replacements["QUARTIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicInPlaneAngleQuartic());
replacements["PENTIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicInPlaneAnglePentic());
replacements["SEXTIC_K"] = cu.doubleToString(force.getAmoebaGlobalHarmonicInPlaneAngleSextic());
replacements["RAD_TO_DEG"] = cu.doubleToString(180/M_PI);
cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaAmoebaKernelSources::amoebaInPlaneForce, replacements), force.getForceGroup());
cu.addForce(new ForceInfo(force));
}
double CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
return 0.0;
}
///* -------------------------------------------------------------------------- *
// * AmoebaTorsion *
// * -------------------------------------------------------------------------- */
//
//class CudaCalcAmoebaTorsionForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaTorsionForce& force) : force(force) {
// }
// int getNumParticleGroups() {
// return force.getNumTorsions();
// }
// void getParticlesInGroup(int index, std::vector<int>& particles) {
// int particle1, particle2, particle3, particle4;
// vector<double> torsion1, torsion2, torsion3;
// force.getTorsionParameters(index, particle1, particle2, particle3, particle4, torsion1, torsion2, torsion3);
// particles.resize(4);
// particles[0] = particle1;
// particles[1] = particle2;
// particles[2] = particle3;
// particles[3] = particle4;
// }
// bool areGroupsIdentical(int group1, int group2) {
// int particle1, particle2, particle3, particle4;
// vector<double> torsion11, torsion21, torsion31;
// vector<double> torsion12, torsion22, torsion32;
// force.getTorsionParameters(group1, particle1, particle2, particle3, particle4, torsion11, torsion21, torsion31);
// force.getTorsionParameters(group2, particle1, particle2, particle3, particle4, torsion12, torsion22, torsion32);
// for (int i = 0; i < (int) torsion11.size(); ++i)
// if (torsion11[i] != torsion12[i])
// return false;
// for (int i = 0; i < (int) torsion21.size(); ++i)
// if (torsion21[i] != torsion22[i])
// return false;
// for (int i = 0; i < (int) torsion31.size(); ++i)
// if (torsion31[i] != torsion32[i])
// return false;
// return true;
// }
//private:
// const AmoebaTorsionForce& force;
//};
//
//CudaCalcAmoebaTorsionForceKernel::CudaCalcAmoebaTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaTorsionForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaTorsionForceKernel::~CudaCalcAmoebaTorsionForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaTorsionForceKernel::initialize(const System& system, const AmoebaTorsionForce& force) {
//
// data.setAmoebaLocalForcesKernel( this );
// numTorsions = force.getNumTorsions();
// std::vector<int> particle1(numTorsions);
// std::vector<int> particle2(numTorsions);
// std::vector<int> particle3(numTorsions);
// std::vector<int> particle4(numTorsions);
//
// std::vector< std::vector<float> > torsionParameters1(numTorsions);
// std::vector< std::vector<float> > torsionParameters2(numTorsions);
// std::vector< std::vector<float> > torsionParameters3(numTorsions);
//
// for (int i = 0; i < numTorsions; i++) {
//
// std::vector<double> torsionParameter1;
// std::vector<double> torsionParameter2;
// std::vector<double> torsionParameter3;
//
// std::vector<float> torsionParameters1F(3);
// std::vector<float> torsionParameters2F(3);
// std::vector<float> torsionParameters3F(3);
//
// force.getTorsionParameters(i, particle1[i], particle2[i], particle3[i], particle4[i], torsionParameter1, torsionParameter2, torsionParameter3 );
// for ( unsigned int jj = 0; jj < torsionParameter1.size(); jj++) {
// torsionParameters1F[jj] = static_cast<float>(torsionParameter1[jj]);
// torsionParameters2F[jj] = static_cast<float>(torsionParameter2[jj]);
// torsionParameters3F[jj] = static_cast<float>(torsionParameter3[jj]);
// }
// torsionParameters1[i] = torsionParameters1F;
// torsionParameters2[i] = torsionParameters2F;
// torsionParameters3[i] = torsionParameters3F;
// }
// gpuSetAmoebaTorsionParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, torsionParameters1, torsionParameters2, torsionParameters3 );
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// if( data.getAmoebaLocalForcesKernel() == this ){
// computeAmoebaLocalForces( data );
// }
// return 0.0;
//}
/* -------------------------------------------------------------------------- *
* AmoebaPiTorsion *
* -------------------------------------------------------------------------- */
class CudaCalcAmoebaPiTorsionForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const AmoebaPiTorsionForce& force) : force(force) {
}
int getNumParticleGroups() {
return force.getNumPiTorsions();
}
void getParticlesInGroup(int index, std::vector<int>& particles) {
int particle1, particle2, particle3, particle4, particle5, particle6;
double k;
force.getPiTorsionParameters(index, particle1, particle2, particle3, particle4, particle5, particle6, k);
particles.resize(6);
particles[0] = particle1;
particles[1] = particle2;
particles[2] = particle3;
particles[3] = particle4;
particles[4] = particle5;
particles[5] = particle6;
}
bool areGroupsIdentical(int group1, int group2) {
int particle1, particle2, particle3, particle4, particle5, particle6;
double k1, k2;
force.getPiTorsionParameters(group1, particle1, particle2, particle3, particle4, particle5, particle6, k1);
force.getPiTorsionParameters(group2, particle1, particle2, particle3, particle4, particle5, particle6, k2);
return (k1 == k2);
}
private:
const AmoebaPiTorsionForce& force;
};
CudaCalcAmoebaPiTorsionForceKernel::CudaCalcAmoebaPiTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
CalcAmoebaPiTorsionForceKernel(name, platform), cu(cu), system(system) {
}
CudaCalcAmoebaPiTorsionForceKernel::~CudaCalcAmoebaPiTorsionForceKernel() {
cu.setAsCurrent();
if (params != NULL)
delete params;
}
void CudaCalcAmoebaPiTorsionForceKernel::initialize(const System& system, const AmoebaPiTorsionForce& force) {
cu.setAsCurrent();
int numContexts = cu.getPlatformData().contexts.size();
int startIndex = cu.getContextIndex()*force.getNumPiTorsions()/numContexts;
int endIndex = (cu.getContextIndex()+1)*force.getNumPiTorsions()/numContexts;
numPiTorsions = endIndex-startIndex;
if (numPiTorsions == 0)
return;
vector<vector<int> > atoms(numPiTorsions, vector<int>(6));
params = CudaArray::create<float>(cu, numPiTorsions, "piTorsionParams");
vector<float> paramVector(numPiTorsions);
for (int i = 0; i < numPiTorsions; i++) {
double k;
force.getPiTorsionParameters(startIndex+i, atoms[i][0], atoms[i][1], atoms[i][2], atoms[i][3], atoms[i][4], atoms[i][5], k);
paramVector[i] = (float) k;
}
params->upload(paramVector);
map<string, string> replacements;
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(params->getDevicePointer(), "float");
cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CudaAmoebaKernelSources::amoebaPiTorsionForce, replacements), force.getForceGroup());
cu.addForce(new ForceInfo(force));
}
double CudaCalcAmoebaPiTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
return 0.0;
}
///* -------------------------------------------------------------------------- *
// * AmoebaStretchBend *
// * -------------------------------------------------------------------------- */
//
//class CudaCalcAmoebaStretchBendForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaStretchBendForce& force) : force(force) {
// }
// int getNumParticleGroups() {
// return force.getNumStretchBends();
// }
// void getParticlesInGroup(int index, std::vector<int>& particles) {
// int particle1, particle2, particle3;
// double lengthAB, lengthCB, angle, k;
// force.getStretchBendParameters(index, particle1, particle2, particle3, lengthAB, lengthCB, angle, k);
// particles.resize(3);
// particles[0] = particle1;
// particles[1] = particle2;
// particles[2] = particle3;
// }
// bool areGroupsIdentical(int group1, int group2) {
// int particle1, particle2, particle3;
// double lengthAB1, lengthAB2, lengthCB1, lengthCB2, angle1, angle2, k1, k2;
// force.getStretchBendParameters(group1, particle1, particle2, particle3, lengthAB1, lengthCB1, angle1, k1);
// force.getStretchBendParameters(group2, particle1, particle2, particle3, lengthAB2, lengthCB2, angle2, k2);
// return (lengthAB1 == lengthAB2 && lengthCB1 == lengthCB2 && angle1 == angle2 && k1 == k2);
// }
//private:
// const AmoebaStretchBendForce& force;
//};
//
//CudaCalcAmoebaStretchBendForceKernel::CudaCalcAmoebaStretchBendForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaStretchBendForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaStretchBendForceKernel::~CudaCalcAmoebaStretchBendForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaStretchBendForceKernel::initialize(const System& system, const AmoebaStretchBendForce& force) {
//
// data.setAmoebaLocalForcesKernel( this );
// numStretchBends = force.getNumStretchBends();
//
// std::vector<int> particle1(numStretchBends);
// std::vector<int> particle2(numStretchBends);
// std::vector<int> particle3(numStretchBends);
// std::vector<float> lengthABParameters(numStretchBends);
// std::vector<float> lengthCBParameters(numStretchBends);
// std::vector<float> angleParameters(numStretchBends);
// std::vector<float> kParameters(numStretchBends);
//
// for (int i = 0; i < numStretchBends; i++) {
//
// double lengthAB, lengthCB, angle, k;
//
// force.getStretchBendParameters(i, particle1[i], particle2[i], particle3[i], lengthAB, lengthCB, angle, k);
// lengthABParameters[i] = static_cast<float>(lengthAB);
// lengthCBParameters[i] = static_cast<float>(lengthCB);
// angleParameters[i] = static_cast<float>(angle);
// kParameters[i] = static_cast<float>(k);
// }
// gpuSetAmoebaStretchBendParameters(data.getAmoebaGpu(), particle1, particle2, particle3, lengthABParameters, lengthCBParameters, angleParameters, kParameters);
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaStretchBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// if( data.getAmoebaLocalForcesKernel() == this ){
// computeAmoebaLocalForces( data );
// }
// return 0.0;
//}
//
///* -------------------------------------------------------------------------- *
// * AmoebaOutOfPlaneBend *
// * -------------------------------------------------------------------------- */
//
//class CudaCalcAmoebaOutOfPlaneBendForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaOutOfPlaneBendForce& force) : force(force) {
// }
// int getNumParticleGroups() {
// return force.getNumOutOfPlaneBends();
// }
// void getParticlesInGroup(int index, std::vector<int>& particles) {
// int particle1, particle2, particle3, particle4;
// double k;
// force.getOutOfPlaneBendParameters(index, particle1, particle2, particle3, particle4, k);
// particles.resize(4);
// particles[0] = particle1;
// particles[1] = particle2;
// particles[2] = particle3;
// particles[3] = particle4;
// }
// bool areGroupsIdentical(int group1, int group2) {
// int particle1, particle2, particle3, particle4;
// double k1, k2;
// force.getOutOfPlaneBendParameters(group1, particle1, particle2, particle3, particle4, k1);
// force.getOutOfPlaneBendParameters(group2, particle1, particle2, particle3, particle4, k2);
// return (k1 == k2);
// }
//private:
// const AmoebaOutOfPlaneBendForce& force;
//};
//
//CudaCalcAmoebaOutOfPlaneBendForceKernel::CudaCalcAmoebaOutOfPlaneBendForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaOutOfPlaneBendForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaOutOfPlaneBendForceKernel::~CudaCalcAmoebaOutOfPlaneBendForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaOutOfPlaneBendForceKernel::initialize(const System& system, const AmoebaOutOfPlaneBendForce& force) {
//
// data.setAmoebaLocalForcesKernel( this );
// numOutOfPlaneBends = force.getNumOutOfPlaneBends();
//
// std::vector<int> particle1(numOutOfPlaneBends);
// std::vector<int> particle2(numOutOfPlaneBends);
// std::vector<int> particle3(numOutOfPlaneBends);
// std::vector<int> particle4(numOutOfPlaneBends);
// std::vector<float> kParameters(numOutOfPlaneBends);
//
// for (int i = 0; i < numOutOfPlaneBends; i++) {
//
// double k;
//
// force.getOutOfPlaneBendParameters(i, particle1[i], particle2[i], particle3[i], particle4[i], k);
// kParameters[i] = static_cast<float>(k);
// }
// gpuSetAmoebaOutOfPlaneBendParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, kParameters,
// static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendCubic()),
// static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendQuartic()),
// static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendPentic()),
// static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendSextic() ) );
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaOutOfPlaneBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// if( data.getAmoebaLocalForcesKernel() == this ){
// computeAmoebaLocalForces( data );
// }
// return 0.0;
//}
//
///* -------------------------------------------------------------------------- *
// * AmoebaTorsionTorsion *
// * -------------------------------------------------------------------------- */
//
//class CudaCalcAmoebaTorsionTorsionForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaTorsionTorsionForce& force) : force(force) {
// }
// int getNumParticleGroups() {
// return force.getNumTorsionTorsions();
// }
// void getParticlesInGroup(int index, std::vector<int>& particles) {
// int particle1, particle2, particle3, particle4, particle5, chiralCheckAtomIndex, gridIndex;
// force.getTorsionTorsionParameters(index, particle1, particle2, particle3, particle4, particle5, chiralCheckAtomIndex, gridIndex);
// particles.resize(5);
// particles[0] = particle1;
// particles[1] = particle2;
// particles[2] = particle3;
// particles[3] = particle4;
// particles[4] = particle5;
// }
// bool areGroupsIdentical(int group1, int group2) {
// int particle1, particle2, particle3, particle4, particle5;
// int chiral1, chiral2, grid1, grid2;
// force.getTorsionTorsionParameters(group1, particle1, particle2, particle3, particle4, particle5, chiral1, grid1);
// force.getTorsionTorsionParameters(group2, particle1, particle2, particle3, particle4, particle5, chiral2, grid2);
// return (grid1 == grid2);
// }
//private:
// const AmoebaTorsionTorsionForce& force;
//};
//
//CudaCalcAmoebaTorsionTorsionForceKernel::CudaCalcAmoebaTorsionTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaTorsionTorsionForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaTorsionTorsionForceKernel::~CudaCalcAmoebaTorsionTorsionForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaTorsionTorsionForceKernel::initialize(const System& system, const AmoebaTorsionTorsionForce& force) {
//
// data.setAmoebaLocalForcesKernel( this );
// numTorsionTorsions = force.getNumTorsionTorsions();
//
// // torsion-torsion parameters
//
// std::vector<int> particle1(numTorsionTorsions);
// std::vector<int> particle2(numTorsionTorsions);
// std::vector<int> particle3(numTorsionTorsions);
// std::vector<int> particle4(numTorsionTorsions);
// std::vector<int> particle5(numTorsionTorsions);
// std::vector<int> chiralCheckAtomIndex(numTorsionTorsions);
// std::vector<int> gridIndices(numTorsionTorsions);
//
// for (int i = 0; i < numTorsionTorsions; i++) {
// force.getTorsionTorsionParameters(i, particle1[i], particle2[i], particle3[i],
// particle4[i], particle5[i],
// chiralCheckAtomIndex[i], gridIndices[i]);
// }
// gpuSetAmoebaTorsionTorsionParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, particle5, chiralCheckAtomIndex, gridIndices );
//
// // torsion-torsion grids
//
// numTorsionTorsionGrids = force.getNumTorsionTorsionGrids();
// std::vector<TorsionTorsionGridFloat> floatGrids;
//
// floatGrids.resize(numTorsionTorsionGrids);
// for (int gridIndex = 0; gridIndex < numTorsionTorsionGrids; gridIndex++) {
//
// const TorsionTorsionGrid& grid = force.getTorsionTorsionGrid( gridIndex );
// floatGrids[gridIndex].resize( grid.size() );
//
// // check if grid needs to be reordered: x-angle should be 'slow' index
//
// TorsionTorsionGrid reorderedGrid;
// int reorder = 0;
// if( grid[0][0][0] != grid[0][1][0] ){
// AmoebaTorsionTorsionForceImpl::reorderGrid( grid, reorderedGrid );
// reorder = 1;
// if( data.getLog() ){
// (void) fprintf( data.getLog(), "CudaCalcAmoebaTorsionTorsionForceKernel Reordered torsion-torsion grid %4d [%u %u] %12.3f %12.3f [%u %u] %12.3f %12.3f.\n",
// gridIndex, static_cast<unsigned int>(grid.size()), static_cast<unsigned int>(grid[0].size()), grid[0][0][0], grid[0][1][0],
// static_cast<unsigned int>(reorderedGrid.size() ), static_cast<unsigned int>(reorderedGrid[0].size() ), reorderedGrid[0][0][0], reorderedGrid[0][1][0] );
// }
// }
// for (unsigned int ii = 0; ii < grid.size(); ii++) {
//
// floatGrids[gridIndex][ii].resize( grid[ii].size() );
// for (unsigned int jj = 0; jj < grid[ii].size(); jj++) {
//
// floatGrids[gridIndex][ii][jj].resize( grid[ii][jj].size() );
// if( reorder ){
//
// for( unsigned int kk = 0; kk < grid[ii][jj].size(); kk++) {
// floatGrids[gridIndex][ii][jj][kk] = static_cast<float>(reorderedGrid[ii][jj][kk]);
// }
//
// } else {
// for( unsigned int kk = 0; kk < grid[ii][jj].size(); kk++) {
// floatGrids[gridIndex][ii][jj][kk] = static_cast<float>(grid[ii][jj][kk]);
// }
// }
// }
// }
// }
// gpuSetAmoebaTorsionTorsionGrids(data.getAmoebaGpu(), floatGrids );
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// if( data.getAmoebaLocalForcesKernel() == this ){
// computeAmoebaLocalForces( data );
// }
// return 0.0;
//}
//
///* -------------------------------------------------------------------------- *
// * AmoebaMultipole *
// * -------------------------------------------------------------------------- */
//
//static void computeAmoebaMultipoleForce( CudaContext& cu ) {
//
// amoebaGpuContext gpu = data.getAmoebaGpu();
// data.incrementMultipoleForceCount();
//
// if( 0 && data.getLog() ){
// (void) fprintf( data.getLog(), "In computeAmoebaMultipoleForce hasAmoebaGeneralizedKirkwood=%d\n", data.getHasAmoebaGeneralizedKirkwood() );
// (void) fflush( data.getLog());
// }
//
// data.initializeGpu();
//
// // calculate Born radii using either the Grycuk or OBC algorithm if GK is active
//
// if( data.getHasAmoebaGeneralizedKirkwood() ){
// kClearBornSum( gpu->gpuContext );
// if( data.getUseGrycuk() ){
// kCalculateAmoebaGrycukBornRadii( gpu );
// kReduceGrycukGbsaBornSum( gpu );
// } else {
// kCalculateObcGbsaBornSum(gpu->gpuContext);
// kReduceObcGbsaBornSum(gpu->gpuContext);
// }
// }
//
// // multipoles
//
// kCalculateAmoebaMultipoleForces(gpu, data.getHasAmoebaGeneralizedKirkwood() );
//
// // GK
//
// if( data.getHasAmoebaGeneralizedKirkwood() ){
// kCalculateAmoebaKirkwood(gpu);
// }
//
// if( 0 && data.getLog() ){
// (void) fprintf( data.getLog(), "completed computeAmoebaMultipoleForce\n" );
// (void) fflush( data.getLog());
// }
//}
//
//static void computeAmoebaMultipolePotential( CudaContext& cu, const std::vector< Vec3 >& inputGrid,
// std::vector< double >& outputElectrostaticPotential) {
//
// amoebaGpuContext gpu = data.getAmoebaGpu();
//
// // load grid to board and allocate board memory for potential buffers
// // calculate potential
// // load potential into return vector
// // deallocate board memory
//
// gpuSetupElectrostaticPotentialCalculation( gpu, inputGrid );
// data.setGpuInitialized( false );
// data.initializeGpu();
//
// kCalculateAmoebaMultipolePotential( gpu );
// gpuLoadElectrostaticPotential( gpu, inputGrid.size(), outputElectrostaticPotential );
// gpuCleanupElectrostaticPotentialCalculation( gpu );
//
// if( 0 && data.getLog() ){
// (void) fprintf( data.getLog(), "completed computeAmoebaMultipolePotential\n" );
// (void) fflush( data.getLog());
// }
//}
//
//static void computeAmoebaSystemMultipoleMoments( CudaContext& cu, const Vec3& origin,
// std::vector< double >& outputMultipoleMonents) {
//
// amoebaGpuContext gpu = data.getAmoebaGpu();
//
// data.setGpuInitialized( false );
// data.initializeGpu();
// kCalculateAmoebaSystemMultipoleMoments( gpu, origin, outputMultipoleMonents );
//
//}
//
//class CudaCalcAmoebaMultipoleForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaMultipoleForce& force) : force(force) {
// }
// bool areParticlesIdentical(int particle1, int particle2) {
// double charge1, charge2, thole1, thole2, damping1, damping2, polarity1, polarity2;
// int axis1, axis2, multipole11, multipole12, multipole21, multipole22, multipole31, multipole32;
// vector<double> dipole1, dipole2, quadrupole1, quadrupole2;
// force.getMultipoleParameters(particle1, charge1, dipole1, quadrupole1, axis1, multipole11, multipole21, multipole31, thole1, damping1, polarity1);
// force.getMultipoleParameters(particle2, charge2, dipole2, quadrupole2, axis2, multipole12, multipole22, multipole32, thole2, damping2, polarity2);
// if (charge1 != charge2 || thole1 != thole2 || damping1 != damping2 || polarity1 != polarity2 || axis1 != axis2){
// return false;
// }
// for (int i = 0; i < (int) dipole1.size(); ++i){
// if (dipole1[i] != dipole2[i]){
// return false;
// }
// }
// for (int i = 0; i < (int) quadrupole1.size(); ++i){
// if (quadrupole1[i] != quadrupole2[i]){
// return false;
// }
// }
// return true;
// }
//private:
// const AmoebaMultipoleForce& force;
//};
//
//CudaCalcAmoebaMultipoleForceKernel::CudaCalcAmoebaMultipoleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaMultipoleForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaMultipoleForceKernel::~CudaCalcAmoebaMultipoleForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const AmoebaMultipoleForce& force) {
//
// numMultipoles = force.getNumMultipoles();
//
// data.setHasAmoebaMultipole( true );
//
// std::vector<float> charges(numMultipoles);
// std::vector<float> dipoles(3*numMultipoles);
// std::vector<float> quadrupoles(9*numMultipoles);
// std::vector<float> tholes(numMultipoles);
// std::vector<float> dampingFactors(numMultipoles);
// std::vector<float> polarity(numMultipoles);
// std::vector<int> axisTypes(numMultipoles);
// std::vector<int> multipoleAtomZs(numMultipoles);
// std::vector<int> multipoleAtomXs(numMultipoles);
// std::vector<int> multipoleAtomYs(numMultipoles);
// std::vector< std::vector< std::vector<int> > > multipoleAtomCovalentInfo(numMultipoles);
// std::vector<int> minCovalentIndices(numMultipoles);
// std::vector<int> minCovalentPolarizationIndices(numMultipoles);
//
// //float scalingDistanceCutoff = static_cast<float>(force.getScalingDistanceCutoff());
// float scalingDistanceCutoff = 50.0f;
//
// std::vector<AmoebaMultipoleForce::CovalentType> covalentList;
// covalentList.push_back( AmoebaMultipoleForce::Covalent12 );
// covalentList.push_back( AmoebaMultipoleForce::Covalent13 );
// covalentList.push_back( AmoebaMultipoleForce::Covalent14 );
// covalentList.push_back( AmoebaMultipoleForce::Covalent15 );
//
// std::vector<AmoebaMultipoleForce::CovalentType> polarizationCovalentList;
// polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent11 );
// polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent12 );
// polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent13 );
// polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent14 );
//
// std::vector<int> covalentDegree;
// AmoebaMultipoleForceImpl::getCovalentDegree( force, covalentDegree );
// int dipoleIndex = 0;
// int quadrupoleIndex = 0;
// int maxCovalentRange = 0;
// double totalCharge = 0.0;
// for (int i = 0; i < numMultipoles; i++) {
//
// // multipoles
//
// int axisType, multipoleAtomZ, multipoleAtomX, multipoleAtomY;
// double charge, tholeD, dampingFactorD, polarityD;
// std::vector<double> dipolesD;
// std::vector<double> quadrupolesD;
// force.getMultipoleParameters(i, charge, dipolesD, quadrupolesD, axisType, multipoleAtomZ, multipoleAtomX, multipoleAtomY,
// tholeD, dampingFactorD, polarityD );
//
// totalCharge += charge;
// axisTypes[i] = axisType;
// multipoleAtomZs[i] = multipoleAtomZ;
// multipoleAtomXs[i] = multipoleAtomX;
// multipoleAtomYs[i] = multipoleAtomY;
//
// charges[i] = static_cast<float>(charge);
// tholes[i] = static_cast<float>(tholeD);
// dampingFactors[i] = static_cast<float>(dampingFactorD);
// polarity[i] = static_cast<float>(polarityD);
//
// dipoles[dipoleIndex++] = static_cast<float>(dipolesD[0]);
// dipoles[dipoleIndex++] = static_cast<float>(dipolesD[1]);
// dipoles[dipoleIndex++] = static_cast<float>(dipolesD[2]);
//
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[0]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[1]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[2]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[3]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[4]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[5]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[6]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[7]);
// quadrupoles[quadrupoleIndex++] = static_cast<float>(quadrupolesD[8]);
//
// // covalent info
//
// std::vector< std::vector<int> > covalentLists;
// force.getCovalentMaps(i, covalentLists );
// multipoleAtomCovalentInfo[i] = covalentLists;
//
// int minCovalentIndex, maxCovalentIndex;
// AmoebaMultipoleForceImpl::getCovalentRange( force, i, covalentList, &minCovalentIndex, &maxCovalentIndex );
// minCovalentIndices[i] = minCovalentIndex;
// if( maxCovalentRange < (maxCovalentIndex - minCovalentIndex) ){
// maxCovalentRange = maxCovalentIndex - minCovalentIndex;
// }
//
// AmoebaMultipoleForceImpl::getCovalentRange( force, i, polarizationCovalentList, &minCovalentIndex, &maxCovalentIndex );
// minCovalentPolarizationIndices[i] = minCovalentIndex;
// if( maxCovalentRange < (maxCovalentIndex - minCovalentIndex) ){
// maxCovalentRange = maxCovalentIndex - minCovalentIndex;
// }
// }
//
// int polarizationType = static_cast<int>(force.getPolarizationType());
// int nonbondedMethod = static_cast<int>(force.getNonbondedMethod());
// if( nonbondedMethod != 0 && nonbondedMethod != 1 ){
// throw OpenMMException("AmoebaMultipoleForce nonbonded method not recognized.\n");
// }
//
// if( polarizationType != 0 && polarizationType != 1 ){
// throw OpenMMException("AmoebaMultipoleForce polarization type not recognized.\n");
// }
//
// gpuSetAmoebaMultipoleParameters(data.getAmoebaGpu(), charges, dipoles, quadrupoles, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
// tholes, scalingDistanceCutoff, dampingFactors, polarity,
// multipoleAtomCovalentInfo, covalentDegree, minCovalentIndices, minCovalentPolarizationIndices, (maxCovalentRange+2),
// 0, force.getMutualInducedMaxIterations(),
// static_cast<float>( force.getMutualInducedTargetEpsilon()),
// nonbondedMethod, polarizationType,
// static_cast<float>( force.getCutoffDistance()),
// static_cast<float>( force.getAEwald()) );
// if (nonbondedMethod == AmoebaMultipoleForce::PME) {
// double alpha = force.getAEwald();
// int xsize, ysize, zsize;
// NonbondedForce nb;
// nb.setEwaldErrorTolerance(force.getEwaldErrorTolerance());
// nb.setCutoffDistance(force.getCutoffDistance());
// std::vector<int> pmeGridDimension;
// force.getPmeGridDimensions( pmeGridDimension );
// int pmeParametersSetBasedOnEwaldErrorTolerance;
// if( pmeGridDimension[0] == 0 || alpha == 0.0 ){
// NonbondedForceImpl::calcPMEParameters(system, nb, alpha, xsize, ysize, zsize);
// pmeParametersSetBasedOnEwaldErrorTolerance = 1;
// } else {
// alpha = force.getAEwald();
// xsize = pmeGridDimension[0];
// ysize = pmeGridDimension[1];
// zsize = pmeGridDimension[2];
// pmeParametersSetBasedOnEwaldErrorTolerance = 0;
// }
//
// gpuSetAmoebaPMEParameters(data.getAmoebaGpu(), (float) alpha, xsize, ysize, zsize);
//
// if( data.getLog() ){
// (void) fprintf( data.getLog(), "AmoebaMultipoleForce: PME parameters tol=%12.3e cutoff=%12.3f alpha=%12.3f [%d %d %d]\n",
// force.getEwaldErrorTolerance(), force.getCutoffDistance(), alpha, xsize, ysize, zsize );
// if( pmeParametersSetBasedOnEwaldErrorTolerance ){
// (void) fprintf( data.getLog(), "Parameters based on error tolerance and OpenMM algorithm.\n" );
// } else {
// double alphaT;
// int xsizeT, ysizeT, zsizeT;
// NonbondedForceImpl::calcPMEParameters(system, nb, alphaT, xsizeT, ysizeT, zsizeT);
// double impliedTolerance = alpha*force.getCutoffDistance();
// impliedTolerance = 0.5*exp( -(impliedTolerance*impliedTolerance) );
// (void) fprintf( data.getLog(), "Using input parameters implied tolerance=%12.3e;", impliedTolerance );
// (void) fprintf( data.getLog(), "OpenMM param: aEwald=%12.3f [%6d %6d %6d]\n", alphaT, xsizeT, ysizeT, zsizeT);
// }
// (void) fprintf( data.getLog(), "\n" );
// (void) fflush( data.getLog() );
// }
//
// data.setApplyMultipoleCutoff( 1 );
//
// data.cudaPlatformData.nonbondedMethod = PARTICLE_MESH_EWALD;
// amoebaGpuContext amoebaGpu = data.getAmoebaGpu();
// gpuContext gpu = amoebaGpu->gpuContext;
// gpu->sim.nonbondedCutoffSqr = static_cast<float>(force.getCutoffDistance()*force.getCutoffDistance());
// gpu->sim.nonbondedMethod = PARTICLE_MESH_EWALD;
// }
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// computeAmoebaMultipoleForce( data );
// return 0.0;
//}
//
//void CudaCalcAmoebaMultipoleForceKernel::getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
// std::vector< double >& outputElectrostaticPotential) {
// computeAmoebaMultipolePotential( data, inputGrid, outputElectrostaticPotential );
// return;
//}
//
//void CudaCalcAmoebaMultipoleForceKernel::getSystemMultipoleMoments(ContextImpl& context, const Vec3& origin,
// std::vector< double >& outputMultipoleMonents) {
// computeAmoebaSystemMultipoleMoments( data, origin, outputMultipoleMonents);
// return;
//}
//
///* -------------------------------------------------------------------------- *
// * AmoebaGeneralizedKirkwood *
// * -------------------------------------------------------------------------- */
//
//class CudaCalcAmoebaGeneralizedKirkwoodForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaGeneralizedKirkwoodForce& force) : force(force) {
// }
// bool areParticlesIdentical(int particle1, int particle2) {
// double charge1, charge2, radius1, radius2, scale1, scale2;
// force.getParticleParameters(particle1, charge1, radius1, scale1);
// force.getParticleParameters(particle2, charge2, radius2, scale2);
// return (charge1 == charge2 && radius1 == radius2 && scale1 == scale2);
// }
//private:
// const AmoebaGeneralizedKirkwoodForce& force;
//};
//
//CudaCalcAmoebaGeneralizedKirkwoodForceKernel::CudaCalcAmoebaGeneralizedKirkwoodForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaGeneralizedKirkwoodForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaGeneralizedKirkwoodForceKernel::~CudaCalcAmoebaGeneralizedKirkwoodForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& system, const AmoebaGeneralizedKirkwoodForce& force) {
//
// data.setHasAmoebaGeneralizedKirkwood( true );
//
// int numParticles = system.getNumParticles();
//
// std::vector<float> radius(numParticles);
// std::vector<float> scale(numParticles);
// std::vector<float> charge(numParticles);
//
// for( int ii = 0; ii < numParticles; ii++ ){
// double particleCharge, particleRadius, scalingFactor;
// force.getParticleParameters(ii, particleCharge, particleRadius, scalingFactor);
// radius[ii] = static_cast<float>( particleRadius );
// scale[ii] = static_cast<float>( scalingFactor );
// charge[ii] = static_cast<float>( particleCharge );
// }
// if( data.getUseGrycuk() ){
//
// gpuSetAmoebaGrycukParameters( data.getAmoebaGpu(), static_cast<float>(force.getSoluteDielectric() ),
// static_cast<float>( force.getSolventDielectric() ),
// radius, scale, charge,
// force.getIncludeCavityTerm(),
// static_cast<float>( force.getProbeRadius() ),
// static_cast<float>( force.getSurfaceAreaFactor() ) );
//
// } else {
//
// gpuSetAmoebaObcParameters( data.getAmoebaGpu(), static_cast<float>(force.getSoluteDielectric() ),
// static_cast<float>( force.getSolventDielectric() ),
// radius, scale, charge,
// force.getIncludeCavityTerm(),
// static_cast<float>( force.getProbeRadius() ),
// static_cast<float>( force.getSurfaceAreaFactor() ) );
//
// }
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaGeneralizedKirkwoodForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// // handled in computeAmoebaMultipoleForce()
// return 0.0;
//}
//
//static void computeAmoebaVdwForce( CudaContext& cu ) {
//
// amoebaGpuContext gpu = data.getAmoebaGpu();
// data.initializeGpu();
//
// // Vdw14_7F
// kCalculateAmoebaVdw14_7Forces(gpu, data.getUseVdwNeighborList());
//}
//
///* -------------------------------------------------------------------------- *
// * AmoebaVdw *
// * -------------------------------------------------------------------------- */
//
//class CudaCalcAmoebaVdwForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaVdwForce& force) : force(force) {
// }
// bool areParticlesIdentical(int particle1, int particle2) {
// int iv1, iv2, class1, class2;
// double sigma1, sigma2, epsilon1, epsilon2, reduction1, reduction2;
// force.getParticleParameters(particle1, iv1, class1, sigma1, epsilon1, reduction1);
// force.getParticleParameters(particle2, iv2, class2, sigma2, epsilon2, reduction2);
// return (class1 == class2 && sigma1 == sigma2 && epsilon1 == epsilon2 && reduction1 == reduction2);
// }
//private:
// const AmoebaVdwForce& force;
//};
//
//CudaCalcAmoebaVdwForceKernel::CudaCalcAmoebaVdwForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaVdwForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaVdwForceKernel::~CudaCalcAmoebaVdwForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const AmoebaVdwForce& force) {
//
// // per-particle parameters
//
// int numParticles = system.getNumParticles();
//
// std::vector<int> indexIVs(numParticles);
// std::vector<int> indexClasses(numParticles);
// std::vector< std::vector<int> > allExclusions(numParticles);
// std::vector<float> sigmas(numParticles);
// std::vector<float> epsilons(numParticles);
// std::vector<float> reductions(numParticles);
// for( int ii = 0; ii < numParticles; ii++ ){
//
// int indexIV, indexClass;
// double sigma, epsilon, reduction;
// std::vector<int> exclusions;
//
// force.getParticleParameters( ii, indexIV, indexClass, sigma, epsilon, reduction );
// force.getParticleExclusions( ii, exclusions );
// for( unsigned int jj = 0; jj < exclusions.size(); jj++ ){
// allExclusions[ii].push_back( exclusions[jj] );
// }
//
// indexIVs[ii] = indexIV;
// indexClasses[ii] = indexClass;
// sigmas[ii] = static_cast<float>( sigma );
// epsilons[ii] = static_cast<float>( epsilon );
// reductions[ii] = static_cast<float>( reduction );
// }
//
// gpuSetAmoebaVdwParameters( data.getAmoebaGpu(), indexIVs, indexClasses, sigmas, epsilons, reductions,
// force.getSigmaCombiningRule(), force.getEpsilonCombiningRule(),
// allExclusions, force.getPBC(), static_cast<float>(force.getCutoff()) );
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
// if( data.getLog() ){
// (void) fprintf( data.getLog(), "CudaCalcAmoebaVdwForceKernel PBC=%d getUseNeighborList=%d\n",
// force.getPBC(), force.getUseNeighborList() );
// }
// data.setUseVdwNeighborList( force.getUseNeighborList() );
//}
//
//double CudaCalcAmoebaVdwForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// computeAmoebaVdwForce( data );
// return 0.0;
//}
//
///* -------------------------------------------------------------------------- *
// * AmoebaWcaDispersion *
// * -------------------------------------------------------------------------- */
//
//static void computeAmoebaWcaDispersionForce( CudaContext& cu ) {
//
// data.initializeGpu();
// if( 0 && data.getLog() ){
// (void) fprintf( data.getLog(), "Calling computeAmoebaWcaDispersionForce " ); (void) fflush( data.getLog() );
// }
//
// kCalculateAmoebaWcaDispersionForces( data.getAmoebaGpu() );
//
// if( 0 && data.getLog() ){
// (void) fprintf( data.getLog(), " -- completed\n" ); (void) fflush( data.getLog() );
// }
//}
//
//class CudaCalcAmoebaWcaDispersionForceKernel::ForceInfo : public CudaForceInfo {
//public:
// ForceInfo(const AmoebaWcaDispersionForce& force) : force(force) {
// }
// bool areParticlesIdentical(int particle1, int particle2) {
// double radius1, radius2, epsilon1, epsilon2;
// force.getParticleParameters(particle1, radius1, epsilon1);
// force.getParticleParameters(particle2, radius2, epsilon2);
// return (radius1 == radius2 && epsilon1 == epsilon2);
// }
//private:
// const AmoebaWcaDispersionForce& force;
//};
//
//CudaCalcAmoebaWcaDispersionForceKernel::CudaCalcAmoebaWcaDispersionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) :
// CalcAmoebaWcaDispersionForceKernel(name, platform), cu(cu), system(system) {
// data.incrementKernelCount();
//}
//
//CudaCalcAmoebaWcaDispersionForceKernel::~CudaCalcAmoebaWcaDispersionForceKernel() {
// data.decrementKernelCount();
//}
//
//void CudaCalcAmoebaWcaDispersionForceKernel::initialize(const System& system, const AmoebaWcaDispersionForce& force) {
//
// // per-particle parameters
//
// int numParticles = system.getNumParticles();
// std::vector<float> radii(numParticles);
// std::vector<float> epsilons(numParticles);
// for( int ii = 0; ii < numParticles; ii++ ){
//
// double radius, epsilon;
// force.getParticleParameters( ii, radius, epsilon );
//
// radii[ii] = static_cast<float>( radius );
// epsilons[ii] = static_cast<float>( epsilon );
// }
// float totalMaximumDispersionEnergy = static_cast<float>( AmoebaWcaDispersionForceImpl::getTotalMaximumDispersionEnergy( force ) );
// gpuSetAmoebaWcaDispersionParameters( data.getAmoebaGpu(), radii, epsilons, totalMaximumDispersionEnergy,
// static_cast<float>( force.getEpso( )),
// static_cast<float>( force.getEpsh( )),
// static_cast<float>( force.getRmino( )),
// static_cast<float>( force.getRminh( )),
// static_cast<float>( force.getAwater( )),
// static_cast<float>( force.getShctd( )),
// static_cast<float>( force.getDispoff( ) ) );
// data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
//}
//
//double CudaCalcAmoebaWcaDispersionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// computeAmoebaWcaDispersionForce( data );
// return 0.0;
//}
plugins/amoeba/platforms/cuda2/src/AmoebaCudaKernels.h 0 → 100644
View file @ f5980599
#ifndef AMOEBA_OPENMM_CUDAKERNELS_H_
#define AMOEBA_OPENMM_CUDAKERNELS_H_
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/amoebaKernels.h"
#include "openmm/kernels.h"
#include "openmm/System.h"
#include "CudaContext.h"
#include "CudaArray.h"
namespace OpenMM {
/**
* This kernel is invoked by AmoebaHarmonicBondForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaHarmonicBondForceKernel : public CalcAmoebaHarmonicBondForceKernel {
public:
CudaCalcAmoebaHarmonicBondForceKernel(std::string name,
const Platform& platform,
CudaContext& cu,
System& system);
~CudaCalcAmoebaHarmonicBondForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaHarmonicBondForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaHarmonicBondForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numBonds;
CudaContext& cu;
System& system;
CudaArray* params;
};
/**
* This kernel is invoked by AmoebaUreyBradleyForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaUreyBradleyForceKernel : public CalcAmoebaUreyBradleyForceKernel {
public:
CudaCalcAmoebaUreyBradleyForceKernel(std::string name,
const Platform& platform,
CudaContext& cu,
System& system);
~CudaCalcAmoebaUreyBradleyForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaUreyBradleyForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaUreyBradleyForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numInteractions;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked by AmoebaHarmonicAngleForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaHarmonicAngleForceKernel : public CalcAmoebaHarmonicAngleForceKernel {
public:
CudaCalcAmoebaHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaHarmonicAngleForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaHarmonicAngleForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaHarmonicAngleForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numAngles;
CudaContext& cu;
System& system;
CudaArray* params;
};
/**
* This kernel is invoked by AmoebaHarmonicInPlaneAngleForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaHarmonicInPlaneAngleForceKernel : public CalcAmoebaHarmonicInPlaneAngleForceKernel {
public:
CudaCalcAmoebaHarmonicInPlaneAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaHarmonicInPlaneAngleForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaHarmonicInPlaneAngleForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaHarmonicInPlaneAngleForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numAngles;
CudaContext& cu;
System& system;
CudaArray* params;
};
/**
* This kernel is invoked by AmoebaTorsionForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaTorsionForceKernel : public CalcAmoebaTorsionForceKernel {
public:
CudaCalcAmoebaTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaTorsionForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaTorsionForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaTorsionForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numTorsions;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked by AmoebaPiTorsionForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaPiTorsionForceKernel : public CalcAmoebaPiTorsionForceKernel {
public:
CudaCalcAmoebaPiTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaPiTorsionForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaPiTorsionForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaPiTorsionForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numPiTorsions;
CudaContext& cu;
System& system;
CudaArray* params;
};
/**
* This kernel is invoked by AmoebaStretchBendForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaStretchBendForceKernel : public CalcAmoebaStretchBendForceKernel {
public:
CudaCalcAmoebaStretchBendForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaStretchBendForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaStretchBendForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaStretchBendForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numStretchBends;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked by AmoebaOutOfPlaneBendForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaOutOfPlaneBendForceKernel : public CalcAmoebaOutOfPlaneBendForceKernel {
public:
CudaCalcAmoebaOutOfPlaneBendForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaOutOfPlaneBendForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaOutOfPlaneBendForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaOutOfPlaneBendForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numOutOfPlaneBends;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked by AmoebaTorsionTorsionForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaTorsionTorsionForceKernel : public CalcAmoebaTorsionTorsionForceKernel {
public:
CudaCalcAmoebaTorsionTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaTorsionTorsionForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaTorsionTorsionForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaTorsionTorsionForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
int numTorsionTorsions;
int numTorsionTorsionGrids;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked by AmoebaMultipoleForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaMultipoleForceKernel : public CalcAmoebaMultipoleForceKernel {
public:
CudaCalcAmoebaMultipoleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaMultipoleForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaMultipoleForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaMultipoleForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Execute the kernel to calculate the electrostatic potential
*
* @param context the context in which to execute this kernel
* @param inputGrid input grid coordinates
* @param outputElectrostaticPotential output potential
*/
void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
std::vector< double >& outputElectrostaticPotential );
/**
* Get the system multipole moments
*
* @param origin origin
* @param context context
* @param outputMultipoleMonents (charge,
dipole_x, dipole_y, dipole_z,
quadrupole_xx, quadrupole_xy, quadrupole_xz,
quadrupole_yx, quadrupole_yy, quadrupole_yz,
quadrupole_zx, quadrupole_zy, quadrupole_zz )
*/
void getSystemMultipoleMoments( ContextImpl& context, const Vec3& origin, std::vector< double >& outputMultipoleMonents );
private:
class ForceInfo;
int numMultipoles;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked by AmoebaMultipoleForce to calculate the forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaGeneralizedKirkwoodForceKernel : public CalcAmoebaGeneralizedKirkwoodForceKernel {
public:
CudaCalcAmoebaGeneralizedKirkwoodForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaGeneralizedKirkwoodForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaMultipoleForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaGeneralizedKirkwoodForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked to calculate the vdw forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaVdwForceKernel : public CalcAmoebaVdwForceKernel {
public:
CudaCalcAmoebaVdwForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaVdwForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaMultipoleForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaVdwForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
CudaContext& cu;
System& system;
};
/**
* This kernel is invoked to calculate the WCA dispersion forces acting on the system and the energy of the system.
*/
class CudaCalcAmoebaWcaDispersionForceKernel : public CalcAmoebaWcaDispersionForceKernel {
public:
CudaCalcAmoebaWcaDispersionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system);
~CudaCalcAmoebaWcaDispersionForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaMultipoleForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaWcaDispersionForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
class ForceInfo;
CudaContext& cu;
System& system;
};
} // namespace OpenMM
#endif /*AMOEBA_OPENMM_CUDAKERNELS_H*/
plugins/amoeba/platforms/cuda2/src/CudaAmoebaKernelSources.cpp.in 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "CudaAmoebaKernelSources.h"
using namespace OpenMM;
using namespace std;
plugins/amoeba/platforms/cuda2/src/CudaAmoebaKernelSources.h.in 0 → 100644
View file @ f5980599
#ifndef OPENMM_CUDAAMOEBAKERNELSOURCES_H_
#define OPENMM_CUDAAMOEBAKERNELSOURCES_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/internal/windowsExport.h"
#include <string>
namespace OpenMM {
/**
* This class is a central holding place for the source code of CUDA kernels.
* The CMake build script inserts declarations into it based on the .cu files in the
* kernels subfolder.
*/
class OPENMM_EXPORT CudaAmoebaKernelSources {
public:
@CUDA_FILE_DECLARATIONS@
};
} // namespace OpenMM
#endif /*OPENMM_CUDAAMOEBAKERNELSOURCES_H_*/
plugins/amoeba/platforms/cuda2/src/kernels/amoebaAngleForce.cu 0 → 100644
View file @ f5980599
float2 angleParams = PARAMS[index];
real deltaIdeal = theta*RAD_TO_DEG-angleParams.x;
real deltaIdeal2 = deltaIdeal*deltaIdeal;
real deltaIdeal3 = deltaIdeal*deltaIdeal2;
real deltaIdeal4 = deltaIdeal2*deltaIdeal2;
energy += angleParams.y*deltaIdeal2*(1.0f + CUBIC_K*deltaIdeal + QUARTIC_K*deltaIdeal2 + PENTIC_K*deltaIdeal3 + SEXTIC_K*deltaIdeal4);
real dEdAngle = angleParams.y*deltaIdeal*(2.0f + 3.0f*CUBIC_K*deltaIdeal + 4.0f*QUARTIC_K*deltaIdeal2 + 5.0f*PENTIC_K*deltaIdeal3 + 6.0f*SEXTIC_K*deltaIdeal4);
dEdAngle *= RAD_TO_DEG;
\ No newline at end of file
plugins/amoeba/platforms/cuda2/src/kernels/amoebaBondForce.cu 0 → 100644
View file @ f5980599
float2 bondParams = PARAMS[index];
real deltaIdeal = r-bondParams.x;
real deltaIdeal2 = deltaIdeal*deltaIdeal;
energy += bondParams.y*deltaIdeal2*(1.0f + CUBIC_K*deltaIdeal + QUARTIC_K*deltaIdeal2);
real dEdR = 2.0f*bondParams.y*deltaIdeal*(1.0f + 1.5f*CUBIC_K*deltaIdeal + 2.0f*QUARTIC_K*deltaIdeal2);
plugins/amoeba/platforms/cuda2/src/kernels/amoebaInPlaneForce.cu 0 → 100644
View file @ f5980599
float2 angleParams = PARAMS[index];
real xad = pos1.x - pos4.x;
real yad = pos1.y - pos4.y;
real zad = pos1.z - pos4.z;
real xbd = pos2.x - pos4.x;
real ybd = pos2.y - pos4.y;
real zbd = pos2.z - pos4.z;
real xcd = pos3.x - pos4.x;
real ycd = pos3.y - pos4.y;
real zcd = pos3.z - pos4.z;
real xt = yad*zcd - zad*ycd;
real yt = zad*xcd - xad*zcd;
real zt = xad*ycd - yad*xcd;
real rt2 = xt*xt + yt*yt + zt*zt;
real delta = -(xt*xbd + yt*ybd + zt*zbd) / rt2;
real xip = pos2.x + xt*delta;
real yip = pos2.y + yt*delta;
real zip = pos2.z + zt*delta;
real xap = pos1.x - xip;
real yap = pos1.y - yip;
real zap = pos1.z - zip;
real xcp = pos3.x - xip;
real ycp = pos3.y - yip;
real zcp = pos3.z - zip;
real rap2 = xap*xap + yap*yap + zap*zap;
real rcp2 = xcp*xcp + ycp*ycp + zcp*zcp;
real xm = ycp*zap - zcp*yap;
real ym = zcp*xap - xcp*zap;
real zm = xcp*yap - ycp*xap;
real rm = max(SQRT(xm*xm + ym*ym + zm*zm), (real) 1e-6f);
real dot = xap*xcp + yap*ycp + zap*zcp;
real product = SQRT(rap2*rcp2);
real cosine = (product > 0 ? (dot/product) : 0);
cosine = max(min(cosine, (real) 1), (real) -1);
real angle = ACOS(cosine);
// if product == 0, set force/energy to 0
real deltaIdeal = (product > 0 ? (angle*RAD_TO_DEG - angleParams.x) : 0);
real deltaIdeal2 = deltaIdeal*deltaIdeal;
real deltaIdeal3 = deltaIdeal*deltaIdeal2;
real deltaIdeal4 = deltaIdeal2*deltaIdeal2;
energy += angleParams.y*deltaIdeal2*(1.0f + CUBIC_K*deltaIdeal + QUARTIC_K*deltaIdeal2 + PENTIC_K*deltaIdeal3 + SEXTIC_K*deltaIdeal4);
real dEdAngle = angleParams.y*deltaIdeal*(2.0f + 3.0f*CUBIC_K*deltaIdeal + 4.0f*QUARTIC_K*deltaIdeal2 + 5.0f*PENTIC_K*deltaIdeal3 + 6.0f*SEXTIC_K*deltaIdeal4);
dEdAngle *= RAD_TO_DEG;
real terma = -dEdAngle/(rap2*rm);
real termc = dEdAngle/(rcp2*rm);
real dedxia = terma * (yap*zm-zap*ym);
real dedyia = terma * (zap*xm-xap*zm);
real dedzia = terma * (xap*ym-yap*xm);
real dedxic = termc * (ycp*zm-zcp*ym);
real dedyic = termc * (zcp*xm-xcp*zm);
real dedzic = termc * (xcp*ym-ycp*xm);
real dedxip = -dedxia - dedxic;
real dedyip = -dedyia - dedyic;
real dedzip = -dedzia - dedzic;
real delta2 = 2.0f*delta;
real ptrt2 = (dedxip*xt + dedyip*yt + dedzip*zt) / rt2;
real term = (zcd*ybd-ycd*zbd) + delta2*(yt*zcd-zt*ycd);
real dpdxia = delta*(ycd*dedzip-zcd*dedyip) + term*ptrt2;
term = (xcd*zbd-zcd*xbd) + delta2*(zt*xcd-xt*zcd);
real dpdyia = delta*(zcd*dedxip-xcd*dedzip) + term*ptrt2;
term = (ycd*xbd-xcd*ybd) + delta2*(xt*ycd-yt*xcd);
real dpdzia = delta*(xcd*dedyip-ycd*dedxip) + term*ptrt2;
term = (yad*zbd-zad*ybd) + delta2*(zt*yad-yt*zad);
real dpdxic = delta*(zad*dedyip-yad*dedzip) + term*ptrt2;
term = (zad*xbd-xad*zbd) + delta2*(xt*zad-zt*xad);
real dpdyic = delta*(xad*dedzip-zad*dedxip) + term*ptrt2;
term = (xad*ybd-yad*xbd) + delta2*(yt*xad-xt*yad);
real dpdzic = delta*(yad*dedxip-xad*dedyip) + term*ptrt2;
dedxia = dedxia + dpdxia;
dedyia = dedyia + dpdyia;
dedzia = dedzia + dpdzia;
real dedxib = dedxip;
real dedyib = dedyip;
real dedzib = dedzip;
dedxic = dedxic + dpdxic;
dedyic = dedyic + dpdyic;
dedzic = dedzic + dpdzic;
real dedxid = -dedxia - dedxib - dedxic;
real dedyid = -dedyia - dedyib - dedyic;
real dedzid = -dedzia - dedzib - dedzic;
real3 force1 = make_real3(-dedxia, -dedyia, -dedzia);
real3 force2 = make_real3(-dedxib, -dedyib, -dedzib);
real3 force3 = make_real3(-dedxic, -dedyic, -dedzic);
real3 force4 = make_real3(-dedxid, -dedyid, -dedzid);
\ No newline at end of file
plugins/amoeba/platforms/cuda2/src/kernels/amoebaPiTorsionForce.cu 0 → 100644
View file @ f5980599
// compute the value of the pi-orbital torsion angle
real xad = pos1.x - pos4.x;
real yad = pos1.y - pos4.y;
real zad = pos1.z - pos4.z;
real xbd = pos2.x - pos4.x;
real ybd = pos2.y - pos4.y;
real zbd = pos2.z - pos4.z;
real xec = pos5.x - pos3.x;
real yec = pos5.y - pos3.y;
real zec = pos5.z - pos3.z;
real xgc = pos6.x - pos3.x;
real ygc = pos6.y - pos3.y;
real zgc = pos6.z - pos3.z;
real xip = yad*zbd - ybd*zad + pos3.x;
real yip = zad*xbd - zbd*xad + pos3.y;
real zip = xad*ybd - xbd*yad + pos3.z;
real xiq = yec*zgc - ygc*zec + pos4.x;
real yiq = zec*xgc - zgc*xec + pos4.y;
real ziq = xec*ygc - xgc*yec + pos4.z;
real xcp = pos3.x - xip;
real ycp = pos3.y - yip;
real zcp = pos3.z - zip;
real xdc = pos4.x - pos3.x;
real ydc = pos4.y - pos3.y;
real zdc = pos4.z - pos3.z;
real xqd = xiq - pos4.x;
real yqd = yiq - pos4.y;
real zqd = ziq - pos4.z;
real xt = ycp*zdc - ydc*zcp;
real yt = zcp*xdc - zdc*xcp;
real zt = xcp*ydc - xdc*ycp;
real xu = ydc*zqd - yqd*zdc;
real yu = zdc*xqd - zqd*xdc;
real zu = xdc*yqd - xqd*ydc;
real xtu = yt*zu - yu*zt;
real ytu = zt*xu - zu*xt;
real ztu = xt*yu - xu*yt;
real rt2 = xt*xt + yt*yt + zt*zt;
real ru2 = xu*xu + yu*yu + zu*zu;
real rtru = sqrtf(rt2 * ru2);
real rdc = sqrtf(xdc*xdc + ydc*ydc + zdc*zdc);
real cosine = rtru > 0.0f ? (xt*xu + yt*yu + zt*zu) / rtru : 0.0f;
real sine = (rtru*rdc) > 0.0f ? (xdc*xtu + ydc*ytu + zdc*ztu) / (rdc*rtru) : 0.0f;
// zero energy/force if rtru == 0
float v2 = PARAMS[index];
v2 = (rtru > 0 ? v2 : 0.0f);
// compute the multiple angle trigonometry and the phase terms
real cosine2 = cosine*cosine - sine*sine;
real sine2 = 2.0f * cosine * sine;
real phi2 = 1.0f - cosine2;
real dphi2 = 2.0f * sine2;
// calculate pi-orbital torsion energy and master chain rule term
energy += v2 * phi2;
real dedphi = v2 * dphi2;
// chain rule terms for first derivative components
real xdp = pos4.x - xip;
real ydp = pos4.y - yip;
real zdp = pos4.z - zip;
real xqc = xiq - pos3.x;
real yqc = yiq - pos3.y;
real zqc = ziq - pos3.z;
real dedxt = dedphi * (yt*zdc - ydc*zt) / (rt2*rdc);
real dedyt = dedphi * (zt*xdc - zdc*xt) / (rt2*rdc);
real dedzt = dedphi * (xt*ydc - xdc*yt) / (rt2*rdc);
real dedxu = -dedphi * (yu*zdc - ydc*zu) / (ru2*rdc);
real dedyu = -dedphi * (zu*xdc - zdc*xu) / (ru2*rdc);
real dedzu = -dedphi * (xu*ydc - xdc*yu) / (ru2*rdc);
// compute first derivative components for pi-orbital angle
real dedxip = zdc*dedyt - ydc*dedzt;
real dedyip = xdc*dedzt - zdc*dedxt;
real dedzip = ydc*dedxt - xdc*dedyt;
real dedxic = ydp*dedzt - zdp*dedyt + zqd*dedyu - yqd*dedzu;
real dedyic = zdp*dedxt - xdp*dedzt + xqd*dedzu - zqd*dedxu;
real dedzic = xdp*dedyt - ydp*dedxt + yqd*dedxu - xqd*dedyu;
real dedxid = zcp*dedyt - ycp*dedzt + yqc*dedzu - zqc*dedyu;
real dedyid = xcp*dedzt - zcp*dedxt + zqc*dedxu - xqc*dedzu;
real dedzid = ycp*dedxt - xcp*dedyt + xqc*dedyu - yqc*dedxu;
real dedxiq = zdc*dedyu - ydc*dedzu;
real dedyiq = xdc*dedzu - zdc*dedxu;
real dedziq = ydc*dedxu - xdc*dedyu;
// compute first derivative components for individual atoms
real dedxia = ybd*dedzip - zbd*dedyip;
real dedyia = zbd*dedxip - xbd*dedzip;
real dedzia = xbd*dedyip - ybd*dedxip;
real dedxib = zad*dedyip - yad*dedzip;
real dedyib = xad*dedzip - zad*dedxip;
real dedzib = yad*dedxip - xad*dedyip;
real dedxie = ygc*dedziq - zgc*dedyiq;
real dedyie = zgc*dedxiq - xgc*dedziq;
real dedzie = xgc*dedyiq - ygc*dedxiq;
real dedxig = zec*dedyiq - yec*dedziq;
real dedyig = xec*dedziq - zec*dedxiq;
real dedzig = yec*dedxiq - xec*dedyiq;
dedxic = dedxic + dedxip - dedxie - dedxig;
dedyic = dedyic + dedyip - dedyie - dedyig;
dedzic = dedzic + dedzip - dedzie - dedzig;
dedxid = dedxid + dedxiq - dedxia - dedxib;
dedyid = dedyid + dedyiq - dedyia - dedyib;
dedzid = dedzid + dedziq - dedzia - dedzib;
real3 force1 = make_real3(-dedxia, -dedyia, -dedzia);
real3 force2 = make_real3(-dedxib, -dedyib, -dedzib);
real3 force3 = make_real3(-dedxic, -dedyic, -dedzic);
real3 force4 = make_real3(-dedxid, -dedyid, -dedzid);
real3 force5 = make_real3(-dedxie, -dedyie, -dedzie);
real3 force6 = make_real3(-dedxig, -dedyig, -dedzig);
\ No newline at end of file
plugins/amoeba/platforms/cuda2/tests/AmoebaTinkerParameterFile.cpp 0 → 100644
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This source diff could not be displayed because it is too large. You can view the blob instead.
plugins/amoeba/platforms/cuda2/tests/AmoebaTinkerParameterFile.h 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Peter Eastman, Mark Friedrichs *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/CMMotionRemover.h"
#include "openmm/System.h"
#include "openmm/Context.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/VariableLangevinIntegrator.h"
#include "openmm/VerletIntegrator.h"
#include "openmm/VariableVerletIntegrator.h"
#include "openmm/BrownianIntegrator.h"
#include "openmm/AmoebaHarmonicBondForce.h"
#include "openmm/AmoebaHarmonicAngleForce.h"
#include "openmm/AmoebaHarmonicInPlaneAngleForce.h"
#include "openmm/AmoebaTorsionForce.h"
#include "openmm/AmoebaPiTorsionForce.h"
#include "openmm/AmoebaStretchBendForce.h"
#include "openmm/AmoebaOutOfPlaneBendForce.h"
#include "openmm/AmoebaTorsionTorsionForce.h"
#include "openmm/AmoebaMultipoleForce.h"
#include "openmm/AmoebaGeneralizedKirkwoodForce.h"
#include "openmm/AmoebaVdwForce.h"
#include "openmm/AmoebaWcaDispersionForce.h"
#include "openmm/AmoebaUreyBradleyForce.h"
#include "openmm/internal/windowsExport.h"
#include "openmm/internal/AmoebaWcaDispersionForceImpl.h"
#include <ctime>
#include <vector>
#include <algorithm>
#include <map>
#include <cfloat>
#include <cstring>
#include <cstdlib>
#include <typeinfo>
#include <time.h>
extern "C" void registerAmoebaCudaKernelFactories();
// force enums
#define MAX_PRINT 5
static std::string AMOEBA_HARMONIC_BOND_FORCE = "AmoebaHarmonicBond";
static std::string AMOEBA_HARMONIC_ANGLE_FORCE = "AmoebaHarmonicAngle";
static std::string AMOEBA_HARMONIC_IN_PLANE_ANGLE_FORCE = "AmoebaHarmonicInPlaneAngle";
static std::string AMOEBA_TORSION_FORCE = "AmoebaTorsion";
static std::string AMOEBA_PI_TORSION_FORCE = "AmoebaPiTorsion";
static std::string AMOEBA_STRETCH_BEND_FORCE = "AmoebaStretchBend";
static std::string AMOEBA_OUT_OF_PLANE_BEND_FORCE = "AmoebaOutOfPlaneBend";
static std::string AMOEBA_TORSION_TORSION_FORCE = "AmoebaTorsionTorsion";
static std::string AMOEBA_MULTIPOLE_FORCE = "AmoebaMultipole";
static std::string AMOEBA_GK_FORCE = "AmoebaGk";
static std::string AMOEBA_GK_CAVITY_FORCE = "AmoebaGkAndCavity";
static std::string AMOEBA_VDW_FORCE = "AmoebaVdw";
static std::string AMOEBA_WCA_DISPERSION_FORCE = "AmoebaWcaDispersion";
static std::string AMOEBA_UREY_BRADLEY_FORCE = "AmoebaUreyBradley";
static std::string ALL_FORCES = "AllForces";
static std::string AMOEBA_MULTIPOLE_ROTATION_MATRICES = "AmoebaMultipoleRotationMatrices";
static std::string AMOEBA_MULTIPOLE_ROTATED = "AmoebaMultipolesRotated";
static std::string AMOEBA_FIXED_E = "AmoebaFixedE";
static std::string AMOEBA_FIXED_E_GK = "AmoebaFixedE_GK";
static std::string AMOEBA_INDUCDED_DIPOLES = "AmoebaInducedDipoles";
static std::string AMOEBA_INDUCDED_DIPOLES_GK = "AmoebaInducedDipoles_GK";
static std::string INCLUDE_OBC_CAVITY_TERM = "includeObcCavityTerm";
static std::string MUTUAL_INDUCED_MAX_ITERATIONS = "mutualInducedMaxIterations";
static std::string MUTUAL_INDUCED_TARGET_EPSILON = "mutualInducedTargetEpsilon";
static std::string APPLY_N2 = "applyN2";
static std::string ZERO_HARMONIC_BOND_IXN = "zeroHarmonicBondIxn";
#define AmoebaHarmonicBondIndex 0
#define AmoebaHarmonicAngleIndex 1
#define AmoebaHarmonicInPlaneAngleIndex 2
#define AmoebaTorsionIndex 3
#define AmoebaPiTorsionIndex 4
#define AmoebaStretchBendIndex 5
#define AmoebaOutOfPlaneBendIndex 6
#define AmoebaTorsionTorsionIndex 7
#define AmoebaMultipoleIndex 8
#define AmoebaVdwIndex 9
#define AmoebaWcaDispersionIndex 10
#define AmoebaObcIndex 11
#define SumIndex 12
#define UreyBradleyIndex 13
#define AmoebaLastIndex 14
#define AngstromToNm 0.1
#define CalToJoule 4.184
const double DegreesToRadians = 3.14159265/180.0;
const double RadiansToDegrees = 180/3.14159265;
using namespace OpenMM;
using namespace std;
// the following are used in parsing parameter file
typedef std::vector<std::string> StringVector;
typedef StringVector::iterator StringVectorI;
typedef StringVector::const_iterator StringVectorCI;
typedef std::vector<StringVector> StringVectorVector;
typedef std::vector<std::vector<double> > VectorOfVectors;
typedef VectorOfVectors::iterator VectorOfVectorsI;
typedef VectorOfVectors::const_iterator VectorOfVectorsCI;
typedef std::map< std::string, VectorOfVectors > MapStringVectorOfVectors;
typedef MapStringVectorOfVectors::iterator MapStringVectorOfVectorsI;
typedef MapStringVectorOfVectors::const_iterator MapStringVectorOfVectorsCI;
typedef std::map< std::string, std::string > MapStringString;
typedef MapStringString::iterator MapStringStringI;
typedef MapStringString::const_iterator MapStringStringCI;
typedef std::map< std::string, int > MapStringInt;
typedef MapStringInt::iterator MapStringIntI;
typedef MapStringInt::const_iterator MapStringIntCI;
typedef std::map< std::string, std::vector<Vec3> > MapStringVec3;
typedef MapStringVec3::iterator MapStringVec3I;
typedef MapStringVec3::const_iterator MapStringVec3CI;
typedef std::map< std::string, double > MapStringDouble;
typedef MapStringDouble::iterator MapStringDoubleI;
typedef MapStringDouble::const_iterator MapStringDoubleCI;
typedef std::map< std::string, Force*> MapStringForce;
typedef MapStringForce::iterator MapStringForceI;
typedef MapStringForce::const_iterator MapStringForceCI;
// default return value from methods
static const int DefaultReturnValue = 0;
static const int LengthUnit = 0;
static const int EnergyUnit = 1;
static const int ForceUnit = 2;
static const int LastUnits = ForceUnit + 1;
static const int NoUnitsConversion = 0;
static const int KcalA_To_kJNm = 1;
/**---------------------------------------------------------------------------------------
* Initialize units
*
* @param unitType has w/ force name as key and int as value
* @param units array
*
*
--------------------------------------------------------------------------------------- */
void setUnits( int unitType, double* units );
/**---------------------------------------------------------------------------------------
Read parameter file
@param inputParameterFile input parameter file name
@param system system to which forces based on parameters are to be added
@param coordinates Vec3 array containing coordinates on output
@param velocities Vec3 array containing velocities on output
@param inputLog log file pointer -- may be NULL
@return number of lines read
--------------------------------------------------------------------------------------- */
Integrator* readAmoebaParameterFile( const std::string& inputParameterFile, MapStringInt& forceMap, System& system,
std::vector<Vec3>& coordinates,
std::vector<Vec3>& velocities,
MapStringVec3& forces, MapStringDouble& potentialEnergy,
MapStringVectorOfVectors& supplementary, FILE* inputLog );
/**---------------------------------------------------------------------------------------
* Get integrator
*
* @param integratorName integratorName (VerletIntegrator, BrownianIntegrator, LangevinIntegrator, ...)
* @param timeStep time step
* @param friction (ps) friction
* @param temperature temperature
* @param shakeTolerance Shake tolerance
* @param errorTolerance Error tolerance
* @param randomNumberSeed seed
*
* @return DefaultReturnValue or ErrorReturnValue
*
--------------------------------------------------------------------------------------- */
Integrator* getIntegrator( std::string& integratorName, double timeStep,
double friction, double temperature,
double shakeTolerance, double errorTolerance,
int randomNumberSeed, FILE* log );
/**---------------------------------------------------------------------------------------
* Initialize forceMap
*
* @param forceMap has w/ force name as key and int as value
* @param initialValue initial value
*
*
--------------------------------------------------------------------------------------- */
void initializeForceMap( MapStringInt& forceMap, int initialValue );
void testUsingAmoebaTinkerParameterFile( const std::string& amoebaTinkerParameterFileName, MapStringInt& forceMap,
double tolerance, FILE* summaryFile, FILE* log );
int OPENMM_EXPORT runTestsUsingAmoebaTinkerParameterFile( MapStringString& argumentMap );
void OPENMM_EXPORT appendInputArgumentsToArgumentMap( int numberOfArguments, char* argv[], MapStringString& argumentMap );
plugins/amoeba/platforms/cuda2/tests/CMakeLists.txt 0 → 100644
View file @ f5980599
#
# Testing
#
ENABLE_TESTING()
INCLUDE_DIRECTORIES(${CUDA_INCLUDE_DIR})
# Automatically create tests using files named "Test*.cpp"
FILE(GLOB TEST_PROGS "*Test*.cpp")
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_AMOEBA_TARGET} ${SHARED_TARGET})
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
ENDFOREACH(TEST_PROG ${TEST_PROGS})
plugins/amoeba/platforms/cuda2/tests/TestCudaAmoebaHarmonicAngleForce.cpp 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* 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: Mark Friedrichs *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the CUDA implementation of CudaAmoebaHarmonicAngleForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "AmoebaTinkerParameterFile.h"
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
const double TOL = 1e-5;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
#define RADIAN_TO_DEGREE 57.29577951308
#define DEGREE_TO_RADIAN 0.01745329252
#define RADIAN_INVERSE 0.01745329252
/* ---------------------------------------------------------------------------------------
Compute cross product of two 3-vectors and place in 3rd vector
vectorZ = vectorX x vectorY
@param vectorX x-vector
@param vectorY y-vector
@param vectorZ z-vector
@return vector is vectorZ
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
vectorZ[2] = vectorX[0]*vectorY[1] - vectorX[1]*vectorY[0];
return;
}
static void getPrefactorsGivenAngleCosine( double cosine, double idealAngle, double quadraticK, double cubicK,
double quarticK, double penticK, double sexticK,
double* dEdR, double* energyTerm, FILE* log ) {
double angle;
if( cosine >= 1.0 ){
angle = 0.0f;
} else if( cosine <= -1.0 ){
angle = RADIAN*PI_M;
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "getPrefactorsGivenAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealAngle );
(void) fflush( log );
}
#endif
double deltaIdeal = angle - idealAngle;
double deltaIdeal2 = deltaIdeal*deltaIdeal;
double deltaIdeal3 = deltaIdeal*deltaIdeal2;
double deltaIdeal4 = deltaIdeal2*deltaIdeal2;
// deltaIdeal = r - r_0
*dEdR = ( 2.0 +
3.0*cubicK* deltaIdeal +
4.0*quarticK*deltaIdeal2 +
5.0*penticK* deltaIdeal3 +
6.0*sexticK* deltaIdeal4 );
*dEdR *= RADIAN*quadraticK*deltaIdeal;
*energyTerm = 1.0f + cubicK* deltaIdeal +
quarticK*deltaIdeal2 +
penticK* deltaIdeal3 +
sexticK* deltaIdeal4;
*energyTerm *= quadraticK*deltaIdeal2;
return;
}
static void computeAmoebaHarmonicAngleForce(int bondIndex, std::vector<Vec3>& positions, AmoebaHarmonicAngleForce& amoebaHarmonicAngleForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
int particle1, particle2, particle3;
double idealAngle;
double quadraticK;
amoebaHarmonicAngleForce.getAngleParameters(bondIndex, particle1, particle2, particle3, idealAngle, quadraticK );
double cubicK = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAngleCubic();
double quarticK = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAngleQuartic();
double penticK = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAnglePentic();
double sexticK = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAngleSextic();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicAngleForce: bond %d [%d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, idealAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
(void) fflush( log );
}
#endif
double deltaR[2][3];
double r2_0 = 0.0;
double r2_1 = 0.0;
for( int ii = 0; ii < 3; ii++ ){
deltaR[0][ii] = positions[particle1][ii] - positions[particle2][ii];
r2_0 += deltaR[0][ii]*deltaR[0][ii];
deltaR[1][ii] = positions[particle3][ii] - positions[particle2][ii];
r2_1 += deltaR[1][ii]*deltaR[1][ii];
}
double pVector[3];
crossProductVector3( deltaR[0], deltaR[1], pVector );
double rp = sqrt( pVector[0]*pVector[0] + pVector[1]*pVector[1] + pVector[2]*pVector[2] );
if( rp < 1.0e-06 ){
rp = 1.0e-06;
}
double dot = deltaR[0][0]*deltaR[1][0] + deltaR[0][1]*deltaR[1][1] + deltaR[0][2]*deltaR[1][2];
double cosine = dot/sqrt(r2_0*r2_1);
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "dot=%10.3e r2_0=%10.3e r2_1=%10.3e\n", dot, r2_0, r2_1 );
(void) fflush( log );
}
#endif
double dEdR;
double energyTerm;
getPrefactorsGivenAngleCosine( cosine, idealAngle, quadraticK, cubicK,
quarticK, penticK, sexticK, &dEdR, &energyTerm, log );
double termA = -dEdR/(r2_0*rp);
double termC = dEdR/(r2_1*rp);
double deltaCrossP[3][3];
crossProductVector3( deltaR[0], pVector, deltaCrossP[0] );
crossProductVector3( deltaR[1], pVector, deltaCrossP[2] );
for( int ii = 0; ii < 3; ii++ ){
deltaCrossP[0][ii] *= termA;
deltaCrossP[2][ii] *= termC;
deltaCrossP[1][ii] = -1.0*(deltaCrossP[0][ii] + deltaCrossP[2][ii]);
}
forces[particle1][0] += deltaCrossP[0][0];
forces[particle1][1] += deltaCrossP[0][1];
forces[particle1][2] += deltaCrossP[0][2];
forces[particle2][0] += deltaCrossP[1][0];
forces[particle2][1] += deltaCrossP[1][1];
forces[particle2][2] += deltaCrossP[1][2];
forces[particle3][0] += deltaCrossP[2][0];
forces[particle3][1] += deltaCrossP[2][1];
forces[particle3][2] += deltaCrossP[2][2];
*energy += energyTerm;
}
static void computeAmoebaHarmonicAngleForces( Context& context, AmoebaHarmonicAngleForce& amoebaHarmonicAngleForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaHarmonicAngleForce.getNumAngles(); ii++ ){
computeAmoebaHarmonicAngleForce(ii, positions, amoebaHarmonicAngleForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicAngleForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicAngleForce& amoebaHarmonicAngleForce,
double tolerance, const std::string& idString, FILE* log) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaHarmonicAngleForces( context, amoebaHarmonicAngleForce, expectedForces, &expectedEnergy, log );
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
}
void testOneAngle( FILE* log ) {
System system;
int numberOfParticles = 3;
for( int ii = 0; ii < numberOfParticles; ii++ ){
system.addParticle(1.0);
}
LangevinIntegrator integrator(0.0, 0.1, 0.01);
AmoebaHarmonicAngleForce* amoebaHarmonicAngleForce = new AmoebaHarmonicAngleForce();
double angle = 100.0;
double quadraticK = 1.0;
double cubicK = 1.0e-01;
double quarticK = 1.0e-02;
double penticK = 1.0e-03;
double sexticK = 1.0e-04;
amoebaHarmonicAngleForce->addAngle(0, 1, 2, angle, quadraticK);
amoebaHarmonicAngleForce->setAmoebaGlobalHarmonicAngleCubic(cubicK);
amoebaHarmonicAngleForce->setAmoebaGlobalHarmonicAngleQuartic(quarticK);
amoebaHarmonicAngleForce->setAmoebaGlobalHarmonicAnglePentic(penticK);
amoebaHarmonicAngleForce->setAmoebaGlobalHarmonicAngleSextic(sexticK);
system.addForce(amoebaHarmonicAngleForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0);
positions[2] = Vec3(0, 0, 1);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaHarmonicAngleForce, TOL, "testOneAngle", log );
}
int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestCudaAmoebaHarmonicAngleForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
FILE* log = NULL;
testOneAngle( log );
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
plugins/amoeba/platforms/cuda2/tests/TestCudaAmoebaHarmonicBondForce.cpp 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* 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: Mark Friedrichs *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the Cuda implementation of HarmonicBondForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "CudaPlatform.h"
#include "AmoebaTinkerParameterFile.h"
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
const double TOL = 1e-5;
static void computeAmoebaHarmonicBondForce(int bondIndex, std::vector<Vec3>& positions, AmoebaHarmonicBondForce& amoebaHarmonicBondForce,
std::vector<Vec3>& forces, double* energy ) {
int particle1, particle2;
double bondLength;
double quadraticK;
double cubicK = amoebaHarmonicBondForce.getAmoebaGlobalHarmonicBondCubic();
double quarticK = amoebaHarmonicBondForce.getAmoebaGlobalHarmonicBondQuartic();
amoebaHarmonicBondForce.getBondParameters(bondIndex, particle1, particle2, bondLength, quadraticK );
double deltaR[3];
double r2 = 0.0;
for( int ii = 0; ii < 3; ii++ ){
deltaR[ii] = positions[particle2][ii] - positions[particle1][ii];
r2 += deltaR[ii]*deltaR[ii];
}
double r = sqrt( r2 );
double bondDelta = (r - bondLength);
double bondDelta2 = bondDelta*bondDelta;
double dEdR = 1.0 + 1.5*cubicK*bondDelta + 2.0*quarticK*bondDelta2;
dEdR *= (r > 0.0) ? (2.0*quadraticK*bondDelta)/r : 0.0;
forces[particle1][0] += dEdR*deltaR[0];
forces[particle1][1] += dEdR*deltaR[1];
forces[particle1][2] += dEdR*deltaR[2];
forces[particle2][0] -= dEdR*deltaR[0];
forces[particle2][1] -= dEdR*deltaR[1];
forces[particle2][2] -= dEdR*deltaR[2];
*energy += (1.0f + cubicK*bondDelta + quarticK*bondDelta2)*quadraticK*bondDelta2;
}
static void computeAmoebaHarmonicBondForces( Context& context, AmoebaHarmonicBondForce& amoebaHarmonicBondForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaHarmonicBondForce.getNumBonds(); ii++ ){
computeAmoebaHarmonicBondForce(ii, positions, amoebaHarmonicBondForce, expectedForces, expectedEnergy );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicBondForces: expected energy=%15.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%15.7e %15.7e %15.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicBondForce& amoebaHarmonicBondForce, double tolerance, const std::string& idString, FILE* log) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaHarmonicBondForces( context, amoebaHarmonicBondForce, expectedForces, &expectedEnergy, NULL );
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicBondForces: expected energy=%15.7e %15.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%15.7e %15.7e %15.7e] [%15.7e %15.7e %15.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
}
void testOneBond( FILE* log ) {
System system;
system.addParticle(1.0);
system.addParticle(1.0);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
AmoebaHarmonicBondForce* amoebaHarmonicBondForce = new AmoebaHarmonicBondForce();
double bondLength = 1.5;
double quadraticK = 1.0;
double cubicK = 2.0;
double quarticicK = 3.0;
amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondCubic( cubicK );
amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondQuartic( quarticicK );
amoebaHarmonicBondForce->addBond(0, 1, bondLength, quadraticK);
system.addForce(amoebaHarmonicBondForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
std::vector<Vec3> positions(2);
positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaHarmonicBondForce, TOL, "testOneBond", log );
}
void testTwoBond( FILE* log ) {
System system;
system.addParticle(1.0);
system.addParticle(1.0);
system.addParticle(1.0);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
AmoebaHarmonicBondForce* amoebaHarmonicBondForce = new AmoebaHarmonicBondForce();
double bondLength = 1.5;
double quadraticK = 1.0;
double cubicK = 2.0;
double quarticicK = 3.0;
amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondCubic( cubicK );
amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondQuartic( quarticicK );
amoebaHarmonicBondForce->addBond(0, 1, bondLength, quadraticK);
amoebaHarmonicBondForce->addBond(1, 2, bondLength, quadraticK);
system.addForce(amoebaHarmonicBondForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
//Context context(system, integrator, platform );
std::vector<Vec3> positions(3);
positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0);
positions[2] = Vec3(1, 0, 1);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaHarmonicBondForce, TOL, "testTwoBond", log );
}
int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestCudaAmoebaHarmonicBondForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
FILE* log = NULL;
testTwoBond( log );
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
plugins/amoeba/platforms/cuda2/tests/TestCudaAmoebaHarmonicInPlaneAngleForce.cpp 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* 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: Mark Friedrichs *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the CUDA implementation of CudaAmoebaHarmonicInPlaneAngleForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "AmoebaTinkerParameterFile.h"
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
const double TOL = 1e-5;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
/* ---------------------------------------------------------------------------------------
Compute cross product of two 3-vectors and place in 3rd vector
vectorZ = vectorX x vectorY
@param vectorX x-vector
@param vectorY y-vector
@param vectorZ z-vector
@return vector is vectorZ
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
vectorZ[2] = vectorX[0]*vectorY[1] - vectorX[1]*vectorY[0];
return;
}
static double dotVector3( double* vectorX, double* vectorY ){
return vectorX[0]*vectorY[0] + vectorX[1]*vectorY[1] + vectorX[2]*vectorY[2];
}
static void getPrefactorsGivenInPlaneAngleCosine( double cosine, double idealInPlaneAngle, double quadraticK, double cubicK,
double quarticK, double penticK, double sexticK,
double* dEdR, double* energyTerm, FILE* log ) {
double angle;
if( cosine >= 1.0 ){
angle = 0.0f;
} else if( cosine <= -1.0 ){
angle = RADIAN*PI_M;
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "getPrefactorsGivenInPlaneAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealInPlaneAngle );
(void) fflush( log );
}
#endif
double deltaIdeal = angle - idealInPlaneAngle;
double deltaIdeal2 = deltaIdeal*deltaIdeal;
double deltaIdeal3 = deltaIdeal*deltaIdeal2;
double deltaIdeal4 = deltaIdeal2*deltaIdeal2;
// deltaIdeal = r - r_0
*dEdR = ( 2.0 +
3.0*cubicK* deltaIdeal +
4.0*quarticK*deltaIdeal2 +
5.0*penticK* deltaIdeal3 +
6.0*sexticK* deltaIdeal4 );
*dEdR *= RADIAN*quadraticK*deltaIdeal;
*energyTerm = 1.0f + cubicK* deltaIdeal +
quarticK*deltaIdeal2 +
penticK* deltaIdeal3 +
sexticK* deltaIdeal4;
*energyTerm *= quadraticK*deltaIdeal2;
return;
}
static void computeAmoebaHarmonicInPlaneAngleForce(int bondIndex, std::vector<Vec3>& positions, AmoebaHarmonicInPlaneAngleForce& amoebaHarmonicInPlaneAngleForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
int particle1, particle2, particle3, particle4;
double idealInPlaneAngle;
double quadraticK;
amoebaHarmonicInPlaneAngleForce.getAngleParameters(bondIndex, particle1, particle2, particle3, particle4, idealInPlaneAngle, quadraticK );
double cubicK = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAngleCubic();
double quarticK = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAngleQuartic();
double penticK = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAnglePentic();
double sexticK = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAngleSextic();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForce: bond %d [%d %d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, particle4, idealInPlaneAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
(void) fflush( log );
}
#endif
// T = AD x CD
// P = B + T*delta
// AP = A - P
// CP = A - P
// M = CP x AP
enum { AD, BD, CD, T, AP, P, CP, M, APxM, CPxM, ADxBD, BDxCD, TxCD, ADxT, dBxAD, CDxdB, LastDeltaAtomIndex };
// AD 0
// BD 1
// CD 2
// T 3
// AP 4
// P 5
// CP 6
// M 7
// APxM, CPxM, ADxBD, BDxCD, TxCD, ADxT, dBxAD, CDxdB, LastDeltaAtomIndex
double deltaR[LastDeltaAtomIndex][3];
for( int ii = 0; ii < 3; ii++ ){
deltaR[AD][ii] = positions[particle1][ii] - positions[particle4][ii];
deltaR[BD][ii] = positions[particle2][ii] - positions[particle4][ii];
deltaR[CD][ii] = positions[particle3][ii] - positions[particle4][ii];
}
crossProductVector3( deltaR[AD], deltaR[CD], deltaR[T] );
double rT2 = dotVector3( deltaR[T], deltaR[T] );
double delta = dotVector3( deltaR[T], deltaR[BD] );
delta *= -1.0/rT2;
for( int ii = 0; ii < 3; ii++ ){
deltaR[P][ii] = positions[particle2][ii] + deltaR[T][ii]*delta;
deltaR[AP][ii] = positions[particle1][ii] - deltaR[P][ii];
deltaR[CP][ii] = positions[particle3][ii] - deltaR[P][ii];
}
double rAp2 = dotVector3( deltaR[AP], deltaR[AP] );
double rCp2 = dotVector3( deltaR[CP], deltaR[CP] );
if( rAp2 <= 0.0 && rCp2 <= 0.0 ){
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForce: rAp2 or rCp2 <= 0.0\n" );
(void) fflush( log );
}
#endif
return;
}
crossProductVector3( deltaR[CP], deltaR[AP], deltaR[M] );
double rm = dotVector3( deltaR[M], deltaR[M] );
rm = sqrt( rm );
if( rm < 0.000001 ){
rm = 0.000001;
}
double dot = dotVector3( deltaR[AP], deltaR[CP] );
double cosine = dot/sqrt( rAp2*rCp2 );
double dEdR;
double energyTerm;
getPrefactorsGivenInPlaneAngleCosine( cosine, idealInPlaneAngle, quadraticK, cubicK,
quarticK, penticK, sexticK, &dEdR, &energyTerm, log );
double termA = -dEdR/(rAp2*rm);
double termC = dEdR/(rCp2*rm);
crossProductVector3( deltaR[AP], deltaR[M], deltaR[APxM] );
crossProductVector3( deltaR[CP], deltaR[M], deltaR[CPxM] );
// forces will be gathered here
enum { dA, dB, dC, dD, LastDIndex };
double forceTerm[LastDIndex][3];
for( int ii = 0; ii < 3; ii++ ){
forceTerm[dA][ii] = deltaR[APxM][ii]*termA;
forceTerm[dC][ii] = deltaR[CPxM][ii]*termC;
forceTerm[dB][ii] = -1.0*( forceTerm[dA][ii] + forceTerm[dC][ii] );
}
double pTrT2 = dotVector3( forceTerm[dB], deltaR[T] );
pTrT2 /= rT2;
crossProductVector3( deltaR[CD], forceTerm[dB], deltaR[CDxdB] );
crossProductVector3( forceTerm[dB], deltaR[AD], deltaR[dBxAD] );
if( fabs( pTrT2 ) > 1.0e-08 ){
double delta2 = delta*2.0;
crossProductVector3( deltaR[BD], deltaR[CD], deltaR[BDxCD] );
crossProductVector3( deltaR[T], deltaR[CD], deltaR[TxCD] );
crossProductVector3( deltaR[AD], deltaR[BD], deltaR[ADxBD] );
crossProductVector3( deltaR[AD], deltaR[T], deltaR[ADxT] );
for( int ii = 0; ii < 3; ii++ ){
double term = deltaR[BDxCD][ii] + delta2*deltaR[TxCD][ii];
forceTerm[dA][ii] += delta*deltaR[CDxdB][ii] + term*pTrT2;
term = deltaR[ADxBD][ii] + delta2*deltaR[ADxT][ii];
forceTerm[dC][ii] += delta*deltaR[dBxAD][ii] + term*pTrT2;
forceTerm[dD][ii] = -( forceTerm[dA][ii] + forceTerm[dB][ii] + forceTerm[dC][ii] );
}
} else {
for( int ii = 0; ii < 3; ii++ ){
forceTerm[dA][ii] += delta*deltaR[CDxdB][ii];
forceTerm[dC][ii] += delta*deltaR[dBxAD][ii];
forceTerm[dD][ii] = -( forceTerm[dA][ii] + forceTerm[dB][ii] + forceTerm[dC][ii] );
}
}
// accumulate forces and energy
*energy += energyTerm;
forces[particle1][0] -= forceTerm[0][0];
forces[particle1][1] -= forceTerm[0][1];
forces[particle1][2] -= forceTerm[0][2];
forces[particle2][0] -= forceTerm[1][0];
forces[particle2][1] -= forceTerm[1][1];
forces[particle2][2] -= forceTerm[1][2];
forces[particle3][0] -= forceTerm[2][0];
forces[particle3][1] -= forceTerm[2][1];
forces[particle3][2] -= forceTerm[2][2];
forces[particle4][0] -= forceTerm[3][0];
forces[particle4][1] -= forceTerm[3][1];
forces[particle4][2] -= forceTerm[3][2];
}
static void computeAmoebaHarmonicInPlaneAngleForces( Context& context, AmoebaHarmonicInPlaneAngleForce& amoebaHarmonicInPlaneAngleForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaHarmonicInPlaneAngleForce.getNumAngles(); ii++ ){
computeAmoebaHarmonicInPlaneAngleForce(ii, positions, amoebaHarmonicInPlaneAngleForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicInPlaneAngleForce& amoebaHarmonicInPlaneAngleForce,
double tolerance, const std::string& idString, FILE* log) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaHarmonicInPlaneAngleForces( context, amoebaHarmonicInPlaneAngleForce, expectedForces, &expectedEnergy, log );
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
}
void testOneAngle( FILE* log ) {
System system;
int numberOfParticles = 4;
for( int ii = 0; ii < numberOfParticles; ii++ ){
system.addParticle(1.0);
}
LangevinIntegrator integrator(0.0, 0.1, 0.01);
AmoebaHarmonicInPlaneAngleForce* amoebaHarmonicInPlaneAngleForce = new AmoebaHarmonicInPlaneAngleForce();
double angle = 65.0;
double quadraticK = 1.0;
double cubicK = 0.0e-01;
double quarticK = 0.0e-02;
double penticK = 0.0e-03;
double sexticK = 0.0e-04;
amoebaHarmonicInPlaneAngleForce->addAngle(0, 1, 2, 3, angle, quadraticK);
amoebaHarmonicInPlaneAngleForce->setAmoebaGlobalHarmonicInPlaneAngleCubic(cubicK);
amoebaHarmonicInPlaneAngleForce->setAmoebaGlobalHarmonicInPlaneAngleQuartic(quarticK);
amoebaHarmonicInPlaneAngleForce->setAmoebaGlobalHarmonicInPlaneAnglePentic(penticK);
amoebaHarmonicInPlaneAngleForce->setAmoebaGlobalHarmonicInPlaneAngleSextic(sexticK);
system.addForce(amoebaHarmonicInPlaneAngleForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0);
positions[2] = Vec3(0, 0, 1);
positions[3] = Vec3(1, 1, 1);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaHarmonicInPlaneAngleForce, TOL, "testOneInPlaneAngle", log );
}
int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestCudaAmoebaHarmonicInPlaneAngleForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
FILE* log = NULL;
testOneAngle( NULL );
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
plugins/amoeba/platforms/cuda2/tests/TestCudaAmoebaPiTorsionForce.cpp 0 → 100644
View file @ f5980599
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* 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: Mark Friedrichs *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the CUDA implementation of CudaAmoebaPiTorsionForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "AmoebaTinkerParameterFile.h"
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
const double TOL = 1e-5;
#define PI_M 3.141592653589
#define RADIAN 57.29577951308
/* ---------------------------------------------------------------------------------------
Compute cross product of two 3-vectors and place in 3rd vector
vectorZ = vectorX x vectorY
@param vectorX x-vector
@param vectorY y-vector
@param vectorZ z-vector
@return vector is vectorZ
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
vectorZ[2] = vectorX[0]*vectorY[1] - vectorX[1]*vectorY[0];
return;
}
static double dotVector3( double* vectorX, double* vectorY ){
return vectorX[0]*vectorY[0] + vectorX[1]*vectorY[1] + vectorX[2]*vectorY[2];
}
static void computeAmoebaPiTorsionForce(int bondIndex, std::vector<Vec3>& positions, AmoebaPiTorsionForce& amoebaPiTorsionForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
int particle1, particle2, particle3, particle4, particle5, particle6;
double kTorsion;
amoebaPiTorsionForce.getPiTorsionParameters(bondIndex, particle1, particle2, particle3, particle4, particle5, particle6, kTorsion);
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForce: bond %d [%d %d %d %d %d %d] k=%10.3e\n",
bondIndex, particle1, particle2, particle3, particle4, particle5, particle6, kTorsion );
(void) fflush( log );
}
#endif
enum { AD, BD, EC, FC, P, Q, CP, DC, QD, T, U, TU, DP, QC, dT, dU, dP, dQ, dC1, dC2, dD1, dD2, LastDeltaIndex };
double deltaR[LastDeltaIndex][3];
enum { A, B, C, D, E, F, LastAtomIndex };
double d[LastAtomIndex][3];
for( int ii = 0; ii < 3; ii++ ){
deltaR[AD][ii] = positions[particle1][ii] - positions[particle4][ii];
deltaR[BD][ii] = positions[particle2][ii] - positions[particle4][ii];
deltaR[EC][ii] = positions[particle5][ii] - positions[particle3][ii];
deltaR[FC][ii] = positions[particle6][ii] - positions[particle3][ii];
}
crossProductVector3( deltaR[AD], deltaR[BD], deltaR[P] );
crossProductVector3( deltaR[EC], deltaR[FC], deltaR[Q] );
for( int ii = 0; ii < 3; ii++ ){
deltaR[CP][ii] = -deltaR[P][ii];
deltaR[DC][ii] = positions[particle4][ii] - positions[particle3][ii];
deltaR[QD][ii] = deltaR[Q][ii];
deltaR[P][ii] += positions[particle3][ii];
deltaR[Q][ii] += positions[particle4][ii];
}
crossProductVector3( deltaR[CP], deltaR[DC], deltaR[T] );
crossProductVector3( deltaR[DC], deltaR[QD], deltaR[U] );
crossProductVector3( deltaR[T], deltaR[U], deltaR[TU] );
double rT2 = dotVector3( deltaR[T], deltaR[T] );
double rU2 = dotVector3( deltaR[U], deltaR[U] );
double rTrU = sqrt( rT2*rU2 );
if( rTrU <= 0.0 ){
return;
}
double rDC = dotVector3( deltaR[DC], deltaR[DC] );
rDC = sqrt( rDC );
double cosine = dotVector3( deltaR[T], deltaR[U] );
cosine /= rTrU;
double sine = dotVector3( deltaR[DC], deltaR[TU] );
sine /= ( rDC*rTrU );
double cosine2 = cosine*cosine - sine*sine;
double sine2 = 2.0*cosine*sine;
double phi2 = 1.0 - cosine2;
double dphi2 = 2.0*sine2;
double dedphi = kTorsion*dphi2;
for( int ii = 0; ii < 3; ii++ ){
deltaR[DP][ii] = positions[particle4][ii] - deltaR[P][ii];
deltaR[QC][ii] = deltaR[Q][ii] - positions[particle3][ii];
}
double factorT = dedphi/( rDC*rT2 );
double factorU = -dedphi/( rDC*rU2 );
crossProductVector3( deltaR[T], deltaR[DC], deltaR[dT] );
crossProductVector3( deltaR[U], deltaR[DC], deltaR[dU] );
for( int ii = 0; ii < 3; ii++ ){
deltaR[dT][ii] *= factorT;
deltaR[dU][ii] *= factorU;
}
crossProductVector3( deltaR[dT], deltaR[DC], deltaR[dP] );
crossProductVector3( deltaR[dU], deltaR[DC], deltaR[dQ] );
crossProductVector3( deltaR[DP], deltaR[dT], deltaR[dC1] );
crossProductVector3( deltaR[dU], deltaR[QD], deltaR[dC2] );
crossProductVector3( deltaR[dT], deltaR[CP], deltaR[dD1] );
crossProductVector3( deltaR[QC], deltaR[dU], deltaR[dD2] );
crossProductVector3( deltaR[BD], deltaR[dP], d[A] );
crossProductVector3( deltaR[dP], deltaR[AD], d[B] );
crossProductVector3( deltaR[FC], deltaR[dQ], d[E] );
crossProductVector3( deltaR[dQ], deltaR[EC], d[F] );
for( int ii = 0; ii < 3; ii++ ){
d[C][ii] = deltaR[dC1][ii] + deltaR[dC2][ii] + deltaR[dP][ii] - d[E][ii] - d[F][ii];
d[D][ii] = deltaR[dD1][ii] + deltaR[dD2][ii] + deltaR[dQ][ii] - d[A][ii] - d[B][ii];
}
// ---------------------------------------------------------------------------------------
// accumulate forces and energy
forces[particle1][0] -= d[0][0];
forces[particle1][1] -= d[0][1];
forces[particle1][2] -= d[0][2];
forces[particle2][0] -= d[1][0];
forces[particle2][1] -= d[1][1];
forces[particle2][2] -= d[1][2];
forces[particle3][0] -= d[2][0];
forces[particle3][1] -= d[2][1];
forces[particle3][2] -= d[2][2];
forces[particle4][0] -= d[3][0];
forces[particle4][1] -= d[3][1];
forces[particle4][2] -= d[3][2];
forces[particle5][0] -= d[4][0];
forces[particle5][1] -= d[4][1];
forces[particle5][2] -= d[4][2];
forces[particle6][0] -= d[5][0];
forces[particle6][1] -= d[5][1];
forces[particle6][2] -= d[5][2];
*energy += kTorsion*phi2;
return;
}
static void computeAmoebaPiTorsionForces( Context& context, AmoebaPiTorsionForce& amoebaPiTorsionForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaPiTorsionForce.getNumPiTorsions(); ii++ ){
computeAmoebaPiTorsionForce(ii, positions, amoebaPiTorsionForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaPiTorsionForce& amoebaPiTorsionForce,
double tolerance, const std::string& idString, FILE* log) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaPiTorsionForces( context, amoebaPiTorsionForce, expectedForces, &expectedEnergy, log );
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
}
void testOnePiTorsion( FILE* log ) {
System system;
int numberOfParticles = 6;
for( int ii = 0; ii < numberOfParticles; ii++ ){
system.addParticle(1.0);
}
LangevinIntegrator integrator(0.0, 0.1, 0.01);
AmoebaPiTorsionForce* amoebaPiTorsionForce = new AmoebaPiTorsionForce();
double kTorsion = 6.85;
amoebaPiTorsionForce->addPiTorsion(0, 1, 2, 3, 4, 5, kTorsion );
system.addForce(amoebaPiTorsionForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 0.262660000E+02, 0.254130000E+02, 0.284200000E+01 );
positions[1] = Vec3( 0.278860000E+02, 0.264630000E+02, 0.426300000E+01 );
positions[2] = Vec3( 0.269130000E+02, 0.266390000E+02, 0.353100000E+01 );
positions[3] = Vec3( 0.245568230E+02, 0.250215290E+02, 0.796852800E+01 );
positions[4] = Vec3( 0.261000000E+02, 0.292530000E+02, 0.520200000E+01 );
positions[5] = Vec3( 0.254124630E+02, 0.234691880E+02, 0.773335400E+01 );
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaPiTorsionForce, TOL, "testOnePiTorsion", log );
}
int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestCudaAmoebaPiTorsionForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
FILE* log = NULL;
testOnePiTorsion( log );
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
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