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Commit 0307a0db authored by Yutong Zhao's avatar Yutong Zhao
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Context constructor now uses const System&, guaranteeing that System won't be modified.

parent 19757775
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Showing with 120 additions and 120 deletions
openmmapi/src/PeriodicTorsionForceImpl.cpp
View file @ 0307a0db
......@@ -38,7 +38,7 @@ using std::pair;
using std::vector;
using std::set;
PeriodicTorsionForceImpl::PeriodicTorsionForceImpl(PeriodicTorsionForce& owner) : owner(owner) {
PeriodicTorsionForceImpl::PeriodicTorsionForceImpl(const PeriodicTorsionForce& owner) : owner(owner) {
}
PeriodicTorsionForceImpl::~PeriodicTorsionForceImpl() {
......
openmmapi/src/RBTorsionForce.cpp
View file @ 0307a0db
......@@ -73,7 +73,7 @@ void RBTorsionForce::setTorsionParameters(int index, int particle1, int particle
rbTorsions[index].c[5] = c5;
}
ForceImpl* RBTorsionForce::createImpl() {
ForceImpl* RBTorsionForce::createImpl() const {
return new RBTorsionForceImpl(*this);
}
......
openmmapi/src/RBTorsionForceImpl.cpp
View file @ 0307a0db
......@@ -38,7 +38,7 @@ using std::pair;
using std::vector;
using std::set;
RBTorsionForceImpl::RBTorsionForceImpl(RBTorsionForce& owner) : owner(owner) {
RBTorsionForceImpl::RBTorsionForceImpl(const RBTorsionForce& owner) : owner(owner) {
}
RBTorsionForceImpl::~RBTorsionForceImpl() {
......
platforms/cuda/src/CudaKernels.h
View file @ 0307a0db
......@@ -230,7 +230,7 @@ private:
*/
class CudaCalcHarmonicBondForceKernel : public CalcHarmonicBondForceKernel {
public:
CudaCalcHarmonicBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcHarmonicBondForceKernel(name, platform),
CudaCalcHarmonicBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcHarmonicBondForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params(NULL) {
}
~CudaCalcHarmonicBondForceKernel();
......@@ -261,7 +261,7 @@ private:
int numBonds;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaArray* params;
};
......@@ -270,7 +270,7 @@ private:
*/
class CudaCalcCustomBondForceKernel : public CalcCustomBondForceKernel {
public:
CudaCalcCustomBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomBondForceKernel(name, platform),
CudaCalcCustomBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomBondForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params(NULL), globals(NULL) {
}
~CudaCalcCustomBondForceKernel();
......@@ -301,7 +301,7 @@ private:
int numBonds;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaParameterSet* params;
CudaArray* globals;
std::vector<std::string> globalParamNames;
......@@ -313,7 +313,7 @@ private:
*/
class CudaCalcHarmonicAngleForceKernel : public CalcHarmonicAngleForceKernel {
public:
CudaCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcHarmonicAngleForceKernel(name, platform),
CudaCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcHarmonicAngleForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params(NULL) {
}
~CudaCalcHarmonicAngleForceKernel();
......@@ -344,7 +344,7 @@ private:
int numAngles;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaArray* params;
};
......@@ -353,7 +353,7 @@ private:
*/
class CudaCalcCustomAngleForceKernel : public CalcCustomAngleForceKernel {
public:
CudaCalcCustomAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomAngleForceKernel(name, platform),
CudaCalcCustomAngleForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomAngleForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params(NULL), globals(NULL) {
}
~CudaCalcCustomAngleForceKernel();
......@@ -384,7 +384,7 @@ private:
int numAngles;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaParameterSet* params;
CudaArray* globals;
std::vector<std::string> globalParamNames;
......@@ -396,7 +396,7 @@ private:
*/
class CudaCalcPeriodicTorsionForceKernel : public CalcPeriodicTorsionForceKernel {
public:
CudaCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcPeriodicTorsionForceKernel(name, platform),
CudaCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcPeriodicTorsionForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params(NULL) {
}
~CudaCalcPeriodicTorsionForceKernel();
......@@ -427,7 +427,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaArray* params;
};
......@@ -436,7 +436,7 @@ private:
*/
class CudaCalcRBTorsionForceKernel : public CalcRBTorsionForceKernel {
public:
CudaCalcRBTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcRBTorsionForceKernel(name, platform),
CudaCalcRBTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcRBTorsionForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params1(NULL), params2(NULL) {
}
~CudaCalcRBTorsionForceKernel();
......@@ -467,7 +467,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaArray* params1;
CudaArray* params2;
};
......@@ -477,7 +477,7 @@ private:
*/
class CudaCalcCMAPTorsionForceKernel : public CalcCMAPTorsionForceKernel {
public:
CudaCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCMAPTorsionForceKernel(name, platform),
CudaCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCMAPTorsionForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), coefficients(NULL), mapPositions(NULL), torsionMaps(NULL) {
}
~CudaCalcCMAPTorsionForceKernel();
......@@ -501,7 +501,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaArray* coefficients;
CudaArray* mapPositions;
CudaArray* torsionMaps;
......@@ -512,7 +512,7 @@ private:
*/
class CudaCalcCustomTorsionForceKernel : public CalcCustomTorsionForceKernel {
public:
CudaCalcCustomTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomTorsionForceKernel(name, platform),
CudaCalcCustomTorsionForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomTorsionForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params(NULL), globals(NULL) {
}
~CudaCalcCustomTorsionForceKernel();
......@@ -543,7 +543,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaParameterSet* params;
CudaArray* globals;
std::vector<std::string> globalParamNames;
......@@ -555,7 +555,7 @@ private:
*/
class CudaCalcNonbondedForceKernel : public CalcNonbondedForceKernel {
public:
CudaCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcNonbondedForceKernel(name, platform),
CudaCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcNonbondedForceKernel(name, platform),
cu(cu), hasInitializedFFT(false), sigmaEpsilon(NULL), exceptionParams(NULL), cosSinSums(NULL), directPmeGrid(NULL), reciprocalPmeGrid(NULL),
pmeBsplineModuliX(NULL), pmeBsplineModuliY(NULL), pmeBsplineModuliZ(NULL), pmeAtomRange(NULL), pmeAtomGridIndex(NULL), sort(NULL) {
}
......@@ -632,7 +632,7 @@ private:
*/
class CudaCalcCustomNonbondedForceKernel : public CalcCustomNonbondedForceKernel {
public:
CudaCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomNonbondedForceKernel(name, platform),
CudaCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomNonbondedForceKernel(name, platform),
cu(cu), params(NULL), globals(NULL), tabulatedFunctionParams(NULL), system(system) {
}
~CudaCalcCustomNonbondedForceKernel();
......@@ -667,7 +667,7 @@ private:
std::vector<std::string> globalParamNames;
std::vector<float> globalParamValues;
std::vector<CudaArray*> tabulatedFunctions;
System& system;
const System& system;
};
/**
......@@ -724,7 +724,7 @@ private:
*/
class CudaCalcCustomGBForceKernel : public CalcCustomGBForceKernel {
public:
CudaCalcCustomGBForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomGBForceKernel(name, platform),
CudaCalcCustomGBForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomGBForceKernel(name, platform),
hasInitializedKernels(false), cu(cu), params(NULL), computedValues(NULL), energyDerivs(NULL), longEnergyDerivs(NULL), globals(NULL),
valueBuffers(NULL), tabulatedFunctionParams(NULL), system(system) {
}
......@@ -767,7 +767,7 @@ private:
std::vector<float> globalParamValues;
std::vector<CudaArray*> tabulatedFunctions;
std::vector<bool> pairValueUsesParam, pairEnergyUsesParam, pairEnergyUsesValue;
System& system;
const System& system;
CUfunction pairValueKernel, perParticleValueKernel, pairEnergyKernel, perParticleEnergyKernel, gradientChainRuleKernel;
std::vector<void*> pairValueArgs, perParticleValueArgs, pairEnergyArgs, perParticleEnergyArgs, gradientChainRuleArgs;
std::string pairValueSrc, pairEnergySrc;
......@@ -779,7 +779,7 @@ private:
*/
class CudaCalcCustomExternalForceKernel : public CalcCustomExternalForceKernel {
public:
CudaCalcCustomExternalForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomExternalForceKernel(name, platform),
CudaCalcCustomExternalForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomExternalForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), system(system), params(NULL), globals(NULL) {
}
~CudaCalcCustomExternalForceKernel();
......@@ -810,7 +810,7 @@ private:
int numParticles;
bool hasInitializedKernel;
CudaContext& cu;
System& system;
const System& system;
CudaParameterSet* params;
CudaArray* globals;
std::vector<std::string> globalParamNames;
......@@ -822,7 +822,7 @@ private:
*/
class CudaCalcCustomHbondForceKernel : public CalcCustomHbondForceKernel {
public:
CudaCalcCustomHbondForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomHbondForceKernel(name, platform),
CudaCalcCustomHbondForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomHbondForceKernel(name, platform),
hasInitializedKernel(false), cu(cu), donorParams(NULL), acceptorParams(NULL), donors(NULL), acceptors(NULL),
globals(NULL), donorExclusions(NULL), acceptorExclusions(NULL), tabulatedFunctionParams(NULL), system(system) {
}
......@@ -866,7 +866,7 @@ private:
std::vector<float> globalParamValues;
std::vector<CudaArray*> tabulatedFunctions;
std::vector<void*> donorArgs, acceptorArgs;
System& system;
const System& system;
CUfunction donorKernel, acceptorKernel;
};
......@@ -875,7 +875,7 @@ private:
*/
class CudaCalcCustomCompoundBondForceKernel : public CalcCustomCompoundBondForceKernel {
public:
CudaCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, System& system) : CalcCustomCompoundBondForceKernel(name, platform),
CudaCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomCompoundBondForceKernel(name, platform),
cu(cu), params(NULL), globals(NULL), tabulatedFunctionParams(NULL), system(system) {
}
~CudaCalcCustomCompoundBondForceKernel();
......@@ -912,7 +912,7 @@ private:
std::vector<std::string> globalParamNames;
std::vector<float> globalParamValues;
std::vector<CudaArray*> tabulatedFunctions;
System& system;
const System& system;
};
/**
......
platforms/cuda/src/CudaParallelKernels.cpp
View file @ 0307a0db
......@@ -241,7 +241,7 @@ private:
double& energy;
};
CudaParallelCalcHarmonicBondForceKernel::CudaParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcHarmonicBondForceKernel::CudaParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcHarmonicBondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcHarmonicBondForceKernel(name, platform, *data.contexts[i], system)));
......@@ -282,7 +282,7 @@ private:
double& energy;
};
CudaParallelCalcCustomBondForceKernel::CudaParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCustomBondForceKernel::CudaParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCustomBondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCustomBondForceKernel(name, platform, *data.contexts[i], system)));
......@@ -323,7 +323,7 @@ private:
double& energy;
};
CudaParallelCalcHarmonicAngleForceKernel::CudaParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcHarmonicAngleForceKernel::CudaParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcHarmonicAngleForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcHarmonicAngleForceKernel(name, platform, *data.contexts[i], system)));
......@@ -364,7 +364,7 @@ private:
double& energy;
};
CudaParallelCalcCustomAngleForceKernel::CudaParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCustomAngleForceKernel::CudaParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCustomAngleForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCustomAngleForceKernel(name, platform, *data.contexts[i], system)));
......@@ -405,7 +405,7 @@ private:
double& energy;
};
CudaParallelCalcPeriodicTorsionForceKernel::CudaParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcPeriodicTorsionForceKernel::CudaParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcPeriodicTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcPeriodicTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -446,7 +446,7 @@ private:
double& energy;
};
CudaParallelCalcRBTorsionForceKernel::CudaParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcRBTorsionForceKernel::CudaParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcRBTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcRBTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -487,7 +487,7 @@ private:
double& energy;
};
CudaParallelCalcCMAPTorsionForceKernel::CudaParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCMAPTorsionForceKernel::CudaParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCMAPTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCMAPTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -523,7 +523,7 @@ private:
double& energy;
};
CudaParallelCalcCustomTorsionForceKernel::CudaParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCustomTorsionForceKernel::CudaParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCustomTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCustomTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -564,7 +564,7 @@ private:
double& energy;
};
CudaParallelCalcNonbondedForceKernel::CudaParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcNonbondedForceKernel::CudaParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcNonbondedForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcNonbondedForceKernel(name, platform, *data.contexts[i], system)));
......@@ -605,7 +605,7 @@ private:
double& energy;
};
CudaParallelCalcCustomNonbondedForceKernel::CudaParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCustomNonbondedForceKernel::CudaParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCustomNonbondedForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCustomNonbondedForceKernel(name, platform, *data.contexts[i], system)));
......@@ -646,7 +646,7 @@ private:
double& energy;
};
CudaParallelCalcCustomExternalForceKernel::CudaParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCustomExternalForceKernel::CudaParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCustomExternalForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCustomExternalForceKernel(name, platform, *data.contexts[i], system)));
......@@ -687,7 +687,7 @@ private:
double& energy;
};
CudaParallelCalcCustomHbondForceKernel::CudaParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCustomHbondForceKernel::CudaParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCustomHbondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCustomHbondForceKernel(name, platform, *data.contexts[i], system)));
......@@ -728,7 +728,7 @@ private:
double& energy;
};
CudaParallelCalcCustomCompoundBondForceKernel::CudaParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system) :
CudaParallelCalcCustomCompoundBondForceKernel::CudaParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system) :
CalcCustomCompoundBondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new CudaCalcCustomCompoundBondForceKernel(name, platform, *data.contexts[i], system)));
......
platforms/cuda/src/CudaParallelKernels.h
View file @ 0307a0db
......@@ -92,7 +92,7 @@ private:
*/
class CudaParallelCalcHarmonicBondForceKernel : public CalcHarmonicBondForceKernel {
public:
CudaParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcHarmonicBondForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcHarmonicBondForceKernel&>(kernels[index].getImpl());
}
......@@ -130,7 +130,7 @@ private:
*/
class CudaParallelCalcCustomBondForceKernel : public CalcCustomBondForceKernel {
public:
CudaParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCustomBondForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCustomBondForceKernel&>(kernels[index].getImpl());
}
......@@ -168,7 +168,7 @@ private:
*/
class CudaParallelCalcHarmonicAngleForceKernel : public CalcHarmonicAngleForceKernel {
public:
CudaParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcHarmonicAngleForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcHarmonicAngleForceKernel&>(kernels[index].getImpl());
}
......@@ -206,7 +206,7 @@ private:
*/
class CudaParallelCalcCustomAngleForceKernel : public CalcCustomAngleForceKernel {
public:
CudaParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCustomAngleForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCustomAngleForceKernel&>(kernels[index].getImpl());
}
......@@ -244,7 +244,7 @@ private:
*/
class CudaParallelCalcPeriodicTorsionForceKernel : public CalcPeriodicTorsionForceKernel {
public:
CudaParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcPeriodicTorsionForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcPeriodicTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -282,7 +282,7 @@ private:
*/
class CudaParallelCalcRBTorsionForceKernel : public CalcRBTorsionForceKernel {
public:
CudaParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcRBTorsionForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcRBTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -320,7 +320,7 @@ private:
*/
class CudaParallelCalcCMAPTorsionForceKernel : public CalcCMAPTorsionForceKernel {
public:
CudaParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCMAPTorsionForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCMAPTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -351,7 +351,7 @@ private:
*/
class CudaParallelCalcCustomTorsionForceKernel : public CalcCustomTorsionForceKernel {
public:
CudaParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCustomTorsionForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCustomTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -389,7 +389,7 @@ private:
*/
class CudaParallelCalcNonbondedForceKernel : public CalcNonbondedForceKernel {
public:
CudaParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcNonbondedForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcNonbondedForceKernel&>(kernels[index].getImpl());
}
......@@ -429,7 +429,7 @@ private:
*/
class CudaParallelCalcCustomNonbondedForceKernel : public CalcCustomNonbondedForceKernel {
public:
CudaParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCustomNonbondedForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCustomNonbondedForceKernel&>(kernels[index].getImpl());
}
......@@ -467,7 +467,7 @@ private:
*/
class CudaParallelCalcCustomExternalForceKernel : public CalcCustomExternalForceKernel {
public:
CudaParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCustomExternalForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCustomExternalForceKernel&>(kernels[index].getImpl());
}
......@@ -505,7 +505,7 @@ private:
*/
class CudaParallelCalcCustomHbondForceKernel : public CalcCustomHbondForceKernel {
public:
CudaParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCustomHbondForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCustomHbondForceKernel&>(kernels[index].getImpl());
}
......@@ -543,7 +543,7 @@ private:
*/
class CudaParallelCalcCustomCompoundBondForceKernel : public CalcCustomCompoundBondForceKernel {
public:
CudaParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, System& system);
CudaParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data, const System& system);
CudaCalcCustomCompoundBondForceKernel& getKernel(int index) {
return dynamic_cast<CudaCalcCustomCompoundBondForceKernel&>(kernels[index].getImpl());
}
......
platforms/opencl/src/OpenCLKernels.h
View file @ 0307a0db
......@@ -230,7 +230,7 @@ private:
*/
class OpenCLCalcHarmonicBondForceKernel : public CalcHarmonicBondForceKernel {
public:
OpenCLCalcHarmonicBondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcHarmonicBondForceKernel(name, platform),
OpenCLCalcHarmonicBondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcHarmonicBondForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL) {
}
~OpenCLCalcHarmonicBondForceKernel();
......@@ -261,7 +261,7 @@ private:
int numBonds;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLArray* params;
};
......@@ -270,7 +270,7 @@ private:
*/
class OpenCLCalcCustomBondForceKernel : public CalcCustomBondForceKernel {
public:
OpenCLCalcCustomBondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomBondForceKernel(name, platform),
OpenCLCalcCustomBondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomBondForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL), globals(NULL) {
}
~OpenCLCalcCustomBondForceKernel();
......@@ -301,7 +301,7 @@ private:
int numBonds;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLParameterSet* params;
OpenCLArray* globals;
std::vector<std::string> globalParamNames;
......@@ -313,7 +313,7 @@ private:
*/
class OpenCLCalcHarmonicAngleForceKernel : public CalcHarmonicAngleForceKernel {
public:
OpenCLCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcHarmonicAngleForceKernel(name, platform),
OpenCLCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcHarmonicAngleForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL) {
}
~OpenCLCalcHarmonicAngleForceKernel();
......@@ -344,7 +344,7 @@ private:
int numAngles;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLArray* params;
};
......@@ -353,7 +353,7 @@ private:
*/
class OpenCLCalcCustomAngleForceKernel : public CalcCustomAngleForceKernel {
public:
OpenCLCalcCustomAngleForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomAngleForceKernel(name, platform),
OpenCLCalcCustomAngleForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomAngleForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL), globals(NULL) {
}
~OpenCLCalcCustomAngleForceKernel();
......@@ -384,7 +384,7 @@ private:
int numAngles;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLParameterSet* params;
OpenCLArray* globals;
std::vector<std::string> globalParamNames;
......@@ -396,7 +396,7 @@ private:
*/
class OpenCLCalcPeriodicTorsionForceKernel : public CalcPeriodicTorsionForceKernel {
public:
OpenCLCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcPeriodicTorsionForceKernel(name, platform),
OpenCLCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcPeriodicTorsionForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL) {
}
~OpenCLCalcPeriodicTorsionForceKernel();
......@@ -427,7 +427,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLArray* params;
};
......@@ -436,7 +436,7 @@ private:
*/
class OpenCLCalcRBTorsionForceKernel : public CalcRBTorsionForceKernel {
public:
OpenCLCalcRBTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcRBTorsionForceKernel(name, platform),
OpenCLCalcRBTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcRBTorsionForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL) {
}
~OpenCLCalcRBTorsionForceKernel();
......@@ -467,7 +467,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLArray* params;
};
......@@ -476,7 +476,7 @@ private:
*/
class OpenCLCalcCMAPTorsionForceKernel : public CalcCMAPTorsionForceKernel {
public:
OpenCLCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCMAPTorsionForceKernel(name, platform),
OpenCLCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCMAPTorsionForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), coefficients(NULL), mapPositions(NULL), torsionMaps(NULL) {
}
~OpenCLCalcCMAPTorsionForceKernel();
......@@ -500,7 +500,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLArray* coefficients;
OpenCLArray* mapPositions;
OpenCLArray* torsionMaps;
......@@ -511,7 +511,7 @@ private:
*/
class OpenCLCalcCustomTorsionForceKernel : public CalcCustomTorsionForceKernel {
public:
OpenCLCalcCustomTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomTorsionForceKernel(name, platform),
OpenCLCalcCustomTorsionForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomTorsionForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL), globals(NULL) {
}
~OpenCLCalcCustomTorsionForceKernel();
......@@ -542,7 +542,7 @@ private:
int numTorsions;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLParameterSet* params;
OpenCLArray* globals;
std::vector<std::string> globalParamNames;
......@@ -554,7 +554,7 @@ private:
*/
class OpenCLCalcNonbondedForceKernel : public CalcNonbondedForceKernel {
public:
OpenCLCalcNonbondedForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcNonbondedForceKernel(name, platform),
OpenCLCalcNonbondedForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcNonbondedForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), sigmaEpsilon(NULL), exceptionParams(NULL), cosSinSums(NULL), pmeGrid(NULL),
pmeGrid2(NULL), pmeBsplineModuliX(NULL), pmeBsplineModuliY(NULL), pmeBsplineModuliZ(NULL), pmeBsplineTheta(NULL),
pmeAtomRange(NULL), pmeAtomGridIndex(NULL), sort(NULL), fft(NULL) {
......@@ -633,7 +633,7 @@ private:
*/
class OpenCLCalcCustomNonbondedForceKernel : public CalcCustomNonbondedForceKernel {
public:
OpenCLCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomNonbondedForceKernel(name, platform),
OpenCLCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomNonbondedForceKernel(name, platform),
cl(cl), params(NULL), globals(NULL), tabulatedFunctionParams(NULL), system(system) {
}
~OpenCLCalcCustomNonbondedForceKernel();
......@@ -668,7 +668,7 @@ private:
std::vector<std::string> globalParamNames;
std::vector<cl_float> globalParamValues;
std::vector<OpenCLArray*> tabulatedFunctions;
System& system;
const System& system;
};
/**
......@@ -727,7 +727,7 @@ private:
*/
class OpenCLCalcCustomGBForceKernel : public CalcCustomGBForceKernel {
public:
OpenCLCalcCustomGBForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomGBForceKernel(name, platform),
OpenCLCalcCustomGBForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomGBForceKernel(name, platform),
hasInitializedKernels(false), cl(cl), params(NULL), computedValues(NULL), energyDerivs(NULL), longEnergyDerivs(NULL), globals(NULL),
valueBuffers(NULL), longValueBuffers(NULL), tabulatedFunctionParams(NULL), system(system) {
}
......@@ -771,7 +771,7 @@ private:
std::vector<cl_float> globalParamValues;
std::vector<OpenCLArray*> tabulatedFunctions;
std::vector<bool> pairValueUsesParam, pairEnergyUsesParam, pairEnergyUsesValue;
System& system;
const System& system;
cl::Kernel pairValueKernel, perParticleValueKernel, pairEnergyKernel, perParticleEnergyKernel, gradientChainRuleKernel;
std::string pairValueSrc, pairEnergySrc;
std::map<std::string, std::string> pairValueDefines, pairEnergyDefines;
......@@ -782,7 +782,7 @@ private:
*/
class OpenCLCalcCustomExternalForceKernel : public CalcCustomExternalForceKernel {
public:
OpenCLCalcCustomExternalForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomExternalForceKernel(name, platform),
OpenCLCalcCustomExternalForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomExternalForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), system(system), params(NULL), globals(NULL) {
}
~OpenCLCalcCustomExternalForceKernel();
......@@ -813,7 +813,7 @@ private:
int numParticles;
bool hasInitializedKernel;
OpenCLContext& cl;
System& system;
const System& system;
OpenCLParameterSet* params;
OpenCLArray* globals;
std::vector<std::string> globalParamNames;
......@@ -825,7 +825,7 @@ private:
*/
class OpenCLCalcCustomHbondForceKernel : public CalcCustomHbondForceKernel {
public:
OpenCLCalcCustomHbondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomHbondForceKernel(name, platform),
OpenCLCalcCustomHbondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomHbondForceKernel(name, platform),
hasInitializedKernel(false), cl(cl), donorParams(NULL), acceptorParams(NULL), donors(NULL), acceptors(NULL),
donorBufferIndices(NULL), acceptorBufferIndices(NULL), globals(NULL), donorExclusions(NULL), acceptorExclusions(NULL),
tabulatedFunctionParams(NULL), system(system) {
......@@ -871,7 +871,7 @@ private:
std::vector<std::string> globalParamNames;
std::vector<cl_float> globalParamValues;
std::vector<OpenCLArray*> tabulatedFunctions;
System& system;
const System& system;
cl::Kernel donorKernel, acceptorKernel;
};
......@@ -880,7 +880,7 @@ private:
*/
class OpenCLCalcCustomCompoundBondForceKernel : public CalcCustomCompoundBondForceKernel {
public:
OpenCLCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, System& system) : CalcCustomCompoundBondForceKernel(name, platform),
OpenCLCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomCompoundBondForceKernel(name, platform),
cl(cl), params(NULL), globals(NULL), tabulatedFunctionParams(NULL), system(system) {
}
~OpenCLCalcCustomCompoundBondForceKernel();
......@@ -917,7 +917,7 @@ private:
std::vector<std::string> globalParamNames;
std::vector<cl_float> globalParamValues;
std::vector<OpenCLArray*> tabulatedFunctions;
System& system;
const System& system;
};
/**
......
platforms/opencl/src/OpenCLParallelKernels.cpp
View file @ 0307a0db
......@@ -215,7 +215,7 @@ private:
double& energy;
};
OpenCLParallelCalcHarmonicBondForceKernel::OpenCLParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcHarmonicBondForceKernel::OpenCLParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcHarmonicBondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcHarmonicBondForceKernel(name, platform, *data.contexts[i], system)));
......@@ -256,7 +256,7 @@ private:
double& energy;
};
OpenCLParallelCalcCustomBondForceKernel::OpenCLParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCustomBondForceKernel::OpenCLParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCustomBondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCustomBondForceKernel(name, platform, *data.contexts[i], system)));
......@@ -297,7 +297,7 @@ private:
double& energy;
};
OpenCLParallelCalcHarmonicAngleForceKernel::OpenCLParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcHarmonicAngleForceKernel::OpenCLParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcHarmonicAngleForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcHarmonicAngleForceKernel(name, platform, *data.contexts[i], system)));
......@@ -338,7 +338,7 @@ private:
double& energy;
};
OpenCLParallelCalcCustomAngleForceKernel::OpenCLParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCustomAngleForceKernel::OpenCLParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCustomAngleForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCustomAngleForceKernel(name, platform, *data.contexts[i], system)));
......@@ -379,7 +379,7 @@ private:
double& energy;
};
OpenCLParallelCalcPeriodicTorsionForceKernel::OpenCLParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcPeriodicTorsionForceKernel::OpenCLParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcPeriodicTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcPeriodicTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -420,7 +420,7 @@ private:
double& energy;
};
OpenCLParallelCalcRBTorsionForceKernel::OpenCLParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcRBTorsionForceKernel::OpenCLParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcRBTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcRBTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -461,7 +461,7 @@ private:
double& energy;
};
OpenCLParallelCalcCMAPTorsionForceKernel::OpenCLParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCMAPTorsionForceKernel::OpenCLParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCMAPTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCMAPTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -497,7 +497,7 @@ private:
double& energy;
};
OpenCLParallelCalcCustomTorsionForceKernel::OpenCLParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCustomTorsionForceKernel::OpenCLParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCustomTorsionForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCustomTorsionForceKernel(name, platform, *data.contexts[i], system)));
......@@ -538,7 +538,7 @@ private:
double& energy;
};
OpenCLParallelCalcNonbondedForceKernel::OpenCLParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcNonbondedForceKernel::OpenCLParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcNonbondedForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcNonbondedForceKernel(name, platform, *data.contexts[i], system)));
......@@ -579,7 +579,7 @@ private:
double& energy;
};
OpenCLParallelCalcCustomNonbondedForceKernel::OpenCLParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCustomNonbondedForceKernel::OpenCLParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCustomNonbondedForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCustomNonbondedForceKernel(name, platform, *data.contexts[i], system)));
......@@ -620,7 +620,7 @@ private:
double& energy;
};
OpenCLParallelCalcCustomExternalForceKernel::OpenCLParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCustomExternalForceKernel::OpenCLParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCustomExternalForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCustomExternalForceKernel(name, platform, *data.contexts[i], system)));
......@@ -661,7 +661,7 @@ private:
double& energy;
};
OpenCLParallelCalcCustomHbondForceKernel::OpenCLParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCustomHbondForceKernel::OpenCLParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCustomHbondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCustomHbondForceKernel(name, platform, *data.contexts[i], system)));
......@@ -702,7 +702,7 @@ private:
double& energy;
};
OpenCLParallelCalcCustomCompoundBondForceKernel::OpenCLParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system) :
OpenCLParallelCalcCustomCompoundBondForceKernel::OpenCLParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system) :
CalcCustomCompoundBondForceKernel(name, platform), data(data) {
for (int i = 0; i < (int) data.contexts.size(); i++)
kernels.push_back(Kernel(new OpenCLCalcCustomCompoundBondForceKernel(name, platform, *data.contexts[i], system)));
......
platforms/opencl/src/OpenCLParallelKernels.h
View file @ 0307a0db
......@@ -93,7 +93,7 @@ private:
*/
class OpenCLParallelCalcHarmonicBondForceKernel : public CalcHarmonicBondForceKernel {
public:
OpenCLParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcHarmonicBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcHarmonicBondForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcHarmonicBondForceKernel&>(kernels[index].getImpl());
}
......@@ -131,7 +131,7 @@ private:
*/
class OpenCLParallelCalcCustomBondForceKernel : public CalcCustomBondForceKernel {
public:
OpenCLParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCustomBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCustomBondForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCustomBondForceKernel&>(kernels[index].getImpl());
}
......@@ -169,7 +169,7 @@ private:
*/
class OpenCLParallelCalcHarmonicAngleForceKernel : public CalcHarmonicAngleForceKernel {
public:
OpenCLParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcHarmonicAngleForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcHarmonicAngleForceKernel&>(kernels[index].getImpl());
}
......@@ -207,7 +207,7 @@ private:
*/
class OpenCLParallelCalcCustomAngleForceKernel : public CalcCustomAngleForceKernel {
public:
OpenCLParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCustomAngleForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCustomAngleForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCustomAngleForceKernel&>(kernels[index].getImpl());
}
......@@ -245,7 +245,7 @@ private:
*/
class OpenCLParallelCalcPeriodicTorsionForceKernel : public CalcPeriodicTorsionForceKernel {
public:
OpenCLParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcPeriodicTorsionForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcPeriodicTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -283,7 +283,7 @@ private:
*/
class OpenCLParallelCalcRBTorsionForceKernel : public CalcRBTorsionForceKernel {
public:
OpenCLParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcRBTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcRBTorsionForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcRBTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -321,7 +321,7 @@ private:
*/
class OpenCLParallelCalcCMAPTorsionForceKernel : public CalcCMAPTorsionForceKernel {
public:
OpenCLParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCMAPTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCMAPTorsionForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCMAPTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -352,7 +352,7 @@ private:
*/
class OpenCLParallelCalcCustomTorsionForceKernel : public CalcCustomTorsionForceKernel {
public:
OpenCLParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCustomTorsionForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCustomTorsionForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCustomTorsionForceKernel&>(kernels[index].getImpl());
}
......@@ -390,7 +390,7 @@ private:
*/
class OpenCLParallelCalcNonbondedForceKernel : public CalcNonbondedForceKernel {
public:
OpenCLParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcNonbondedForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcNonbondedForceKernel&>(kernels[index].getImpl());
}
......@@ -430,7 +430,7 @@ private:
*/
class OpenCLParallelCalcCustomNonbondedForceKernel : public CalcCustomNonbondedForceKernel {
public:
OpenCLParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCustomNonbondedForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCustomNonbondedForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCustomNonbondedForceKernel&>(kernels[index].getImpl());
}
......@@ -468,7 +468,7 @@ private:
*/
class OpenCLParallelCalcCustomExternalForceKernel : public CalcCustomExternalForceKernel {
public:
OpenCLParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCustomExternalForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCustomExternalForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCustomExternalForceKernel&>(kernels[index].getImpl());
}
......@@ -506,7 +506,7 @@ private:
*/
class OpenCLParallelCalcCustomHbondForceKernel : public CalcCustomHbondForceKernel {
public:
OpenCLParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCustomHbondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCustomHbondForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCustomHbondForceKernel&>(kernels[index].getImpl());
}
......@@ -544,7 +544,7 @@ private:
*/
class OpenCLParallelCalcCustomCompoundBondForceKernel : public CalcCustomCompoundBondForceKernel {
public:
OpenCLParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, System& system);
OpenCLParallelCalcCustomCompoundBondForceKernel(std::string name, const Platform& platform, OpenCLPlatform::PlatformData& data, const System& system);
OpenCLCalcCustomCompoundBondForceKernel& getKernel(int index) {
return dynamic_cast<OpenCLCalcCustomCompoundBondForceKernel&>(kernels[index].getImpl());
}
......
plugins/amoeba/openmmapi/include/openmm/AmoebaAngleForce.h
View file @ 0307a0db
......@@ -168,7 +168,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
private:
class AngleInfo;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaBondForce.h
View file @ 0307a0db
......@@ -141,7 +141,7 @@ public:
protected:
double _globalQuarticK, _globalCubicK;
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
class BondInfo;
std::vector<BondInfo> bonds;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaGeneralizedKirkwoodForce.h
View file @ 0307a0db
......@@ -165,7 +165,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
class ParticleInfo;
int includeCavityTerm;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaInPlaneAngleForce.h
View file @ 0307a0db
......@@ -173,7 +173,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
private:
class AngleInfo;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
View file @ 0307a0db
......@@ -343,7 +343,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
NonbondedMethod nonbondedMethod;
PolarizationType polarizationType;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaOutOfPlaneBendForce.h
View file @ 0307a0db
......@@ -165,7 +165,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
private:
class OutOfPlaneBendInfo;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaPiTorsionForce.h
View file @ 0307a0db
......@@ -115,7 +115,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
class PiTorsionInfo;
std::vector<PiTorsionInfo> piTorsions;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaStretchBendForce.h
View file @ 0307a0db
......@@ -118,7 +118,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
class StretchBendInfo;
std::vector<StretchBendInfo> stretchBends;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionTorsionForce.h
View file @ 0307a0db
......@@ -137,7 +137,7 @@ public:
void setTorsionTorsionGrid(int index, const std::vector<std::vector<std::vector<double> > >& grid);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
class TorsionTorsionInfo;
class TorsionTorsionGridInfo;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaVdwForce.h
View file @ 0307a0db
......@@ -214,7 +214,7 @@ public:
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
class VdwInfo;
......
plugins/amoeba/openmmapi/include/openmm/AmoebaWcaDispersionForce.h
View file @ 0307a0db
......@@ -123,7 +123,7 @@ public:
void setSlevy(double inputValue);
protected:
ForceImpl* createImpl();
ForceImpl* createImpl() const;
private:
class WcaDispersionInfo;
double epso;
......
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