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Commit a711ce2a authored by Peter Eastman's avatar Peter Eastman
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Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes... 

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies
parent 767ea1bd
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Showing with 136 additions and 312 deletions
plugins/amoeba/openmmapi/include/internal/AmoebaStretchBendForceImpl.h
View file @ a711ce2a
......@@ -56,8 +56,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
void calcForces(ContextImpl& context );
double calcEnergy(ContextImpl& context);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/internal/AmoebaTorsionForceImpl.h
View file @ a711ce2a
......@@ -57,8 +57,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
void calcForces(ContextImpl& context );
double calcEnergy(ContextImpl& context);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/internal/AmoebaTorsionTorsionForceImpl.h
View file @ a711ce2a
......@@ -55,8 +55,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
void calcForces(ContextImpl& context );
double calcEnergy(ContextImpl& context);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/internal/AmoebaVdwForceImpl.h
View file @ a711ce2a
......@@ -56,8 +56,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
void calcForces(ContextImpl& context );
double calcEnergy(ContextImpl& context);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/internal/AmoebaWcaDispersionForceImpl.h
View file @ a711ce2a
......@@ -56,8 +56,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
void calcForces(ContextImpl& context );
double calcEnergy(ContextImpl& context);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
View file @ a711ce2a
......@@ -46,12 +46,8 @@ void AmoebaGeneralizedKirkwoodForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaGeneralizedKirkwoodForceImpl::calcForces(ContextImpl& context) {
dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaGeneralizedKirkwoodForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaGeneralizedKirkwoodForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaGeneralizedKirkwoodForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaHarmonicAngleForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaHarmonicAngleForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaHarmonicAngleForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaHarmonicAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaHarmonicAngleForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp
View file @ a711ce2a
......@@ -51,12 +51,8 @@ void AmoebaHarmonicBondForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaHarmonicBondForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaHarmonicBondForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaHarmonicBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaHarmonicBondForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaHarmonicInPlaneAngleForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaHarmonicInPlaneAngleForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaHarmonicInPlaneAngleForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaHarmonicInPlaneAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaHarmonicInPlaneAngleForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @ a711ce2a
......@@ -48,12 +48,8 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaMultipoleForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaMultipoleForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaMultipoleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaMultipoleForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaOutOfPlaneBendForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaOutOfPlaneBendForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaOutOfPlaneBendForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaOutOfPlaneBendForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaOutOfPlaneBendForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaPiTorsionForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaPiTorsionForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaPiTorsionForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaPiTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaPiTorsionForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaSASAForceImpl.cpp
View file @ a711ce2a
......@@ -46,12 +46,8 @@ void AmoebaSASAForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaSASAForceImpl::calcForces(ContextImpl& context) {
dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaSASAForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaSASAForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaSASAForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaStretchBendForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaStretchBendForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaStretchBendForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaStretchBendForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaStretchBendForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaTorsionForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaTorsionForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaTorsionForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaTorsionForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaTorsionTorsionForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaTorsionTorsionForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaTorsionTorsionForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaTorsionTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaTorsionTorsionForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaVdwForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaVdwForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaVdwForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaVdwForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaVdwForceImpl::getKernelNames() {
......
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
View file @ a711ce2a
......@@ -50,12 +50,8 @@ void AmoebaWcaDispersionForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
void AmoebaWcaDispersionForceImpl::calcForces(ContextImpl& context ) {
dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).executeForces(context);
}
double AmoebaWcaDispersionForceImpl::calcEnergy(ContextImpl& context) {
return dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).executeEnergy(context);
double AmoebaWcaDispersionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
return dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
std::vector<std::string> AmoebaWcaDispersionForceImpl::getKernelNames() {
......
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @ a711ce2a
......@@ -90,13 +90,7 @@ void CudaCalcAmoebaHarmonicBondForceKernel::initialize(const System& system, con
static_cast<float>(force.getAmoebaGlobalHarmonicBondQuartic()) );
}
void CudaCalcAmoebaHarmonicBondForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaHarmonicBondForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaHarmonicBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -137,13 +131,7 @@ void CudaCalcAmoebaHarmonicAngleForceKernel::initialize(const System& system, co
}
void CudaCalcAmoebaHarmonicAngleForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaHarmonicAngleForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaHarmonicAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -187,13 +175,7 @@ void CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::initialize(const System& sys
}
void CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -246,13 +228,7 @@ void CudaCalcAmoebaTorsionForceKernel::initialize(const System& system, const Am
}
void CudaCalcAmoebaTorsionForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaTorsionForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -292,13 +268,7 @@ void CudaCalcAmoebaPiTorsionForceKernel::initialize(const System& system, const
gpuSetAmoebaPiTorsionParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, particle5, particle6, torsionKParameters);
}
void CudaCalcAmoebaPiTorsionForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaPiTorsionForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaPiTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -341,13 +311,7 @@ void CudaCalcAmoebaStretchBendForceKernel::initialize(const System& system, cons
}
void CudaCalcAmoebaStretchBendForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaStretchBendForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaStretchBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -388,13 +352,7 @@ void CudaCalcAmoebaOutOfPlaneBendForceKernel::initialize(const System& system, c
}
void CudaCalcAmoebaOutOfPlaneBendForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaOutOfPlaneBendForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaOutOfPlaneBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -460,13 +418,7 @@ void CudaCalcAmoebaTorsionTorsionForceKernel::initialize(const System& system, c
}
void CudaCalcAmoebaTorsionTorsionForceKernel::executeForces(ContextImpl& context) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
}
double CudaCalcAmoebaTorsionTorsionForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if( data.getAmoebaLocalForcesKernel() == this ){
computeAmoebaLocalForces( data );
}
......@@ -632,11 +584,7 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const
}
void CudaCalcAmoebaMultipoleForceKernel::executeForces(ContextImpl& context) {
computeAmoebaMultipoleForce( data );
}
double CudaCalcAmoebaMultipoleForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
computeAmoebaMultipoleForce( data );
return 0.0;
}
......@@ -679,11 +627,7 @@ void CudaCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& syst
static_cast<float>( force.getSurfaceAreaFactor() ) );
}
void CudaCalcAmoebaGeneralizedKirkwoodForceKernel::executeForces(ContextImpl& context) {
// handled in computeAmoebaMultipoleForce()
}
double CudaCalcAmoebaGeneralizedKirkwoodForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaGeneralizedKirkwoodForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
// handled in computeAmoebaMultipoleForce()
return 0.0;
}
......@@ -721,10 +665,7 @@ fflush( stderr );
*/
}
void CudaCalcAmoebaSASAForceKernel::executeForces(ContextImpl& context) {
}
double CudaCalcAmoebaSASAForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaSASAForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
return 0.0;
}
......@@ -783,11 +724,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
allExclusions );
}
void CudaCalcAmoebaVdwForceKernel::executeForces(ContextImpl& context) {
computeAmoebaVdwForce( data );
}
double CudaCalcAmoebaVdwForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaVdwForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
computeAmoebaVdwForce( data );
return 0.0;
}
......@@ -845,11 +782,7 @@ void CudaCalcAmoebaWcaDispersionForceKernel::initialize(const System& system, co
static_cast<float>( force.getDispoff( ) ) );
}
void CudaCalcAmoebaWcaDispersionForceKernel::executeForces(ContextImpl& context) {
computeAmoebaWcaDispersionForce( data );
}
double CudaCalcAmoebaWcaDispersionForceKernel::executeEnergy(ContextImpl& context) {
double CudaCalcAmoebaWcaDispersionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
computeAmoebaWcaDispersionForce( data );
return 0.0;
}
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
View file @ a711ce2a
......@@ -51,18 +51,14 @@ public:
*/
void initialize(const System& system, const AmoebaHarmonicBondForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaHarmonicBondForce
*/
double executeEnergy(ContextImpl& context);
* 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:
int numBonds;
AmoebaCudaData& data;
......@@ -84,18 +80,14 @@ public:
*/
void initialize(const System& system, const AmoebaHarmonicAngleForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaHarmonicAngleForce
* 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 executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numAngles;
AmoebaCudaData& data;
......@@ -117,18 +109,14 @@ public:
*/
void initialize(const System& system, const AmoebaHarmonicInPlaneAngleForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
* 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
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaHarmonicInPlaneAngleForce
*/
double executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numAngles;
AmoebaCudaData& data;
......@@ -150,18 +138,14 @@ public:
*/
void initialize(const System& system, const AmoebaTorsionForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
* 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
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaTorsionForce
*/
double executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numTorsions;
AmoebaCudaData& data;
......@@ -183,18 +167,14 @@ public:
*/
void initialize(const System& system, const AmoebaPiTorsionForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaPiTorsionForce
* 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 executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numPiTorsions;
AmoebaCudaData& data;
......@@ -216,18 +196,14 @@ public:
*/
void initialize(const System& system, const AmoebaStretchBendForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaStretchBendForce
* 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 executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numStretchBends;
AmoebaCudaData& data;
......@@ -249,18 +225,14 @@ public:
*/
void initialize(const System& system, const AmoebaOutOfPlaneBendForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
* 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
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaOutOfPlaneBendForce
*/
double executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numOutOfPlaneBends;
AmoebaCudaData& data;
......@@ -282,18 +254,14 @@ public:
*/
void initialize(const System& system, const AmoebaTorsionTorsionForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
* 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
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaTorsionTorsionForce
*/
double executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numTorsionTorsions;
int numTorsionTorsionGrids;
......@@ -316,18 +284,14 @@ public:
*/
void initialize(const System& system, const AmoebaMultipoleForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
* 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
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaMultipoleForce
*/
double executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numMultipoles;
AmoebaCudaData& data;
......@@ -349,18 +313,14 @@ public:
*/
void initialize(const System& system, const AmoebaGeneralizedKirkwoodForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaMultipoleForce
* 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 executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
AmoebaCudaData& data;
System& system;
......@@ -381,18 +341,14 @@ public:
*/
void initialize(const System& system, const AmoebaSASAForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
* 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
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaMultipoleForce
*/
double executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
AmoebaCudaData& data;
System& system;
......@@ -413,18 +369,14 @@ public:
*/
void initialize(const System& system, const AmoebaVdwForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
* 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
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaMultipoleForce
*/
double executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
AmoebaCudaData& data;
System& system;
......@@ -445,18 +397,14 @@ public:
*/
void initialize(const System& system, const AmoebaWcaDispersionForce& force);
/**
* Execute the kernel to calculate the forces.
*
* @param context the context in which to execute this kernel
*/
void executeForces(ContextImpl& context);
/**
* Execute the kernel to calculate the energy.
*
* @param context the context in which to execute this kernel
* @return the potential energy due to the AmoebaMultipoleForce
* 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 executeEnergy(ContextImpl& context);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
AmoebaCudaData& data;
System& system;
......
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