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Commit 4bc723ab authored by Peter Eastman's avatar Peter Eastman
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Implemented updateParametersInContext() for seven more Force classes

parent b5e2a951
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Showing with 547 additions and 30 deletions
openmmapi/src/CustomTorsionForceImpl.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010 Stanford University and the Authors. *
* Portions copyright (c) 2010-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -113,3 +113,6 @@ map<string, double> CustomTorsionForceImpl::getDefaultParameters() {
return parameters;
}
void CustomTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
kernel.getAs<CalcCustomTorsionForceKernel>().copyParametersToContext(context, owner);
}
openmmapi/src/HarmonicAngleForce.cpp
View file @ 4bc723ab
......@@ -66,3 +66,7 @@ void HarmonicAngleForce::setAngleParameters(int index, int particle1, int partic
ForceImpl* HarmonicAngleForce::createImpl() {
return new HarmonicAngleForceImpl(*this);
}
void HarmonicAngleForce::updateParametersInContext(Context& context) {
dynamic_cast<HarmonicAngleForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
openmmapi/src/HarmonicAngleForceImpl.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -60,3 +60,7 @@ std::vector<std::string> HarmonicAngleForceImpl::getKernelNames() {
names.push_back(CalcHarmonicAngleForceKernel::Name());
return names;
}
void HarmonicAngleForceImpl::updateParametersInContext(ContextImpl& context) {
kernel.getAs<CalcHarmonicAngleForceKernel>().copyParametersToContext(context, owner);
}
openmmapi/src/HarmonicBondForce.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -64,3 +64,7 @@ void HarmonicBondForce::setBondParameters(int index, int particle1, int particle
ForceImpl* HarmonicBondForce::createImpl() {
return new HarmonicBondForceImpl(*this);
}
void HarmonicBondForce::updateParametersInContext(Context& context) {
dynamic_cast<HarmonicBondForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
openmmapi/src/HarmonicBondForceImpl.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -70,3 +70,7 @@ vector<pair<int, int> > HarmonicBondForceImpl::getBondedParticles() const {
}
return bonds;
}
void HarmonicBondForceImpl::updateParametersInContext(ContextImpl& context) {
kernel.getAs<CalcHarmonicBondForceKernel>().copyParametersToContext(context, owner);
}
openmmapi/src/PeriodicTorsionForce.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -70,3 +70,7 @@ void PeriodicTorsionForce::setTorsionParameters(int index, int particle1, int pa
ForceImpl* PeriodicTorsionForce::createImpl() {
return new PeriodicTorsionForceImpl(*this);
}
void PeriodicTorsionForce::updateParametersInContext(Context& context) {
dynamic_cast<PeriodicTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
openmmapi/src/PeriodicTorsionForceImpl.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -60,3 +60,7 @@ std::vector<std::string> PeriodicTorsionForceImpl::getKernelNames() {
names.push_back(CalcPeriodicTorsionForceKernel::Name());
return names;
}
void PeriodicTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
kernel.getAs<CalcPeriodicTorsionForceKernel>().copyParametersToContext(context, owner);
}
openmmapi/src/RBTorsionForce.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -76,3 +76,7 @@ void RBTorsionForce::setTorsionParameters(int index, int particle1, int particle
ForceImpl* RBTorsionForce::createImpl() {
return new RBTorsionForceImpl(*this);
}
void RBTorsionForce::updateParametersInContext(Context& context) {
dynamic_cast<RBTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
openmmapi/src/RBTorsionForceImpl.cpp
View file @ 4bc723ab
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -60,3 +60,7 @@ std::vector<std::string> RBTorsionForceImpl::getKernelNames() {
names.push_back(CalcRBTorsionForceKernel::Name());
return names;
}
void RBTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
kernel.getAs<CalcRBTorsionForceKernel>().copyParametersToContext(context, owner);
}
platforms/cuda/src/CudaKernels.cpp
View file @ 4bc723ab
......@@ -255,6 +255,10 @@ double CudaCalcHarmonicBondForceKernel::execute(ContextImpl& context, bool inclu
return 0.0;
}
void CudaCalcHarmonicBondForceKernel::copyParametersToContext(ContextImpl& context, const HarmonicBondForce& force) {
throw OpenMMException("CudaPlatform does not support copyParametersToContext");
}
class CudaCalcCustomBondForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const CustomBondForce& force) : force(force) {
......@@ -327,6 +331,10 @@ void CudaCalcCustomBondForceKernel::updateGlobalParams(ContextImpl& context) {
SetCustomBondGlobalParams(globalParamValues);
}
void CudaCalcCustomBondForceKernel::copyParametersToContext(ContextImpl& context, const CustomBondForce& force) {
throw OpenMMException("CudaPlatform does not support copyParametersToContext");
}
class CudaCalcHarmonicAngleForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const HarmonicAngleForce& force) : force(force) {
......@@ -380,6 +388,10 @@ double CudaCalcHarmonicAngleForceKernel::execute(ContextImpl& context, bool incl
return 0.0;
}
void CudaCalcHarmonicAngleForceKernel::copyParametersToContext(ContextImpl& context, const HarmonicAngleForce& force) {
throw OpenMMException("CudaPlatform does not support copyParametersToContext");
}
class CudaCalcCustomAngleForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const CustomAngleForce& force) : force(force) {
......@@ -454,6 +466,10 @@ void CudaCalcCustomAngleForceKernel::updateGlobalParams(ContextImpl& context) {
SetCustomAngleGlobalParams(globalParamValues);
}
void CudaCalcCustomAngleForceKernel::copyParametersToContext(ContextImpl& context, const CustomAngleForce& force) {
throw OpenMMException("CudaPlatform does not support copyParametersToContext");
}
class CudaCalcPeriodicTorsionForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const PeriodicTorsionForce& force) : force(force) {
......@@ -510,6 +526,10 @@ double CudaCalcPeriodicTorsionForceKernel::execute(ContextImpl& context, bool in
return 0.0;
}
void CudaCalcPeriodicTorsionForceKernel::copyParametersToContext(ContextImpl& context, const PeriodicTorsionForce& force) {
throw OpenMMException("CudaPlatform does not support copyParametersToContext");
}
class CudaCalcRBTorsionForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const RBTorsionForce& force) : force(force) {
......@@ -572,6 +592,10 @@ double CudaCalcRBTorsionForceKernel::execute(ContextImpl& context, bool includeF
return 0.0;
}
void CudaCalcRBTorsionForceKernel::copyParametersToContext(ContextImpl& context, const RBTorsionForce& force) {
throw OpenMMException("CudaPlatform does not support copyParametersToContext");
}
class CudaCalcCMAPTorsionForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const CMAPTorsionForce& force) : force(force) {
......@@ -746,6 +770,10 @@ void CudaCalcCustomTorsionForceKernel::updateGlobalParams(ContextImpl& context)
SetCustomTorsionGlobalParams(globalParamValues);
}
void CudaCalcCustomTorsionForceKernel::copyParametersToContext(ContextImpl& context, const CustomTorsionForce& force) {
throw OpenMMException("CudaPlatform does not support copyParametersToContext");
}
class CudaCalcNonbondedForceKernel::ForceInfo : public CudaForceInfo {
public:
ForceInfo(const NonbondedForce& force) : force(force) {
......
platforms/cuda/src/CudaKernels.h
View file @ 4bc723ab
......@@ -242,6 +242,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the HarmonicBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const HarmonicBondForce& force);
private:
class ForceInfo;
int numBonds;
......@@ -274,6 +281,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomBondForce& force);
private:
class ForceInfo;
void updateGlobalParams(ContextImpl& context);
......@@ -308,6 +322,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the HarmonicAngleForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const HarmonicAngleForce& force);
private:
class ForceInfo;
int numAngles;
......@@ -340,6 +361,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomAngleForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomAngleForce& force);
private:
class ForceInfo;
void updateGlobalParams(ContextImpl& context);
......@@ -374,6 +402,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the PeriodicTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const PeriodicTorsionForce& force);
private:
class ForceInfo;
int numTorsions;
......@@ -405,6 +440,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the RBTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const RBTorsionForce& force);
private:
class ForceInfo;
int numTorsions;
......@@ -474,6 +516,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomTorsionForce& force);
private:
class ForceInfo;
void updateGlobalParams(ContextImpl& context);
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ 4bc723ab
......@@ -351,6 +351,29 @@ double OpenCLCalcHarmonicBondForceKernel::execute(ContextImpl& context, bool inc
return 0.0;
}
void OpenCLCalcHarmonicBondForceKernel::copyParametersToContext(ContextImpl& context, const HarmonicBondForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startIndex = cl.getContextIndex()*force.getNumBonds()/numContexts;
int endIndex = (cl.getContextIndex()+1)*force.getNumBonds()/numContexts;
if (numBonds != endIndex-startIndex)
throw OpenMMException("updateParametersInContext: The number of bonds has changed");
// Record the per-bond parameters.
vector<mm_float2> paramVector(numBonds);
for (int i = 0; i < numBonds; i++) {
int atom1, atom2;
double length, k;
force.getBondParameters(startIndex+i, atom1, atom2, length, k);
paramVector[i] = mm_float2((cl_float) length, (cl_float) k);
}
params->upload(paramVector);
// Mark that the current reordering may be invalid.
cl.invalidateMolecules();
}
class OpenCLCustomBondForceInfo : public OpenCLForceInfo {
public:
OpenCLCustomBondForceInfo(const CustomBondForce& force) : OpenCLForceInfo(0), force(force) {
......@@ -467,6 +490,31 @@ double OpenCLCalcCustomBondForceKernel::execute(ContextImpl& context, bool inclu
return 0.0;
}
void OpenCLCalcCustomBondForceKernel::copyParametersToContext(ContextImpl& context, const CustomBondForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startIndex = cl.getContextIndex()*force.getNumBonds()/numContexts;
int endIndex = (cl.getContextIndex()+1)*force.getNumBonds()/numContexts;
if (numBonds != endIndex-startIndex)
throw OpenMMException("updateParametersInContext: The number of bonds has changed");
// Record the per-bond parameters.
vector<vector<cl_float> > paramVector(numBonds);
vector<double> parameters;
for (int i = 0; i < numBonds; i++) {
int atom1, atom2;
force.getBondParameters(startIndex+i, atom1, atom2, parameters);
paramVector[i].resize(parameters.size());
for (int j = 0; j < (int) parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j];
}
params->setParameterValues(paramVector);
// Mark that the current reordering may be invalid.
cl.invalidateMolecules();
}
class OpenCLHarmonicAngleForceInfo : public OpenCLForceInfo {
public:
OpenCLHarmonicAngleForceInfo(const HarmonicAngleForce& force) : OpenCLForceInfo(0), force(force) {
......@@ -527,6 +575,29 @@ double OpenCLCalcHarmonicAngleForceKernel::execute(ContextImpl& context, bool in
return 0.0;
}
void OpenCLCalcHarmonicAngleForceKernel::copyParametersToContext(ContextImpl& context, const HarmonicAngleForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startIndex = cl.getContextIndex()*force.getNumAngles()/numContexts;
int endIndex = (cl.getContextIndex()+1)*force.getNumAngles()/numContexts;
if (numAngles != endIndex-startIndex)
throw OpenMMException("updateParametersInContext: The number of angles has changed");
// Record the per-angle parameters.
vector<mm_float2> paramVector(numAngles);
for (int i = 0; i < numAngles; i++) {
int atom1, atom2, atom3;
double angle, k;
force.getAngleParameters(startIndex+i, atom1, atom2, atom3, angle, k);
paramVector[i] = mm_float2((cl_float) angle, (cl_float) k);
}
params->upload(paramVector);
// Mark that the current reordering may be invalid.
cl.invalidateMolecules();
}
class OpenCLCustomAngleForceInfo : public OpenCLForceInfo {
public:
OpenCLCustomAngleForceInfo(const CustomAngleForce& force) : OpenCLForceInfo(0), force(force) {
......@@ -644,6 +715,31 @@ double OpenCLCalcCustomAngleForceKernel::execute(ContextImpl& context, bool incl
return 0.0;
}
void OpenCLCalcCustomAngleForceKernel::copyParametersToContext(ContextImpl& context, const CustomAngleForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startIndex = cl.getContextIndex()*force.getNumAngles()/numContexts;
int endIndex = (cl.getContextIndex()+1)*force.getNumAngles()/numContexts;
if (numAngles != endIndex-startIndex)
throw OpenMMException("updateParametersInContext: The number of angles has changed");
// Record the per-angle parameters.
vector<vector<cl_float> > paramVector(numAngles);
vector<double> parameters;
for (int i = 0; i < numAngles; i++) {
int atom1, atom2, atom3;
force.getAngleParameters(startIndex+i, atom1, atom2, atom3, parameters);
paramVector[i].resize(parameters.size());
for (int j = 0; j < (int) parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j];
}
params->setParameterValues(paramVector);
// Mark that the current reordering may be invalid.
cl.invalidateMolecules();
}
class OpenCLPeriodicTorsionForceInfo : public OpenCLForceInfo {
public:
OpenCLPeriodicTorsionForceInfo(const PeriodicTorsionForce& force) : OpenCLForceInfo(0), force(force) {
......@@ -692,7 +788,6 @@ void OpenCLCalcPeriodicTorsionForceKernel::initialize(const System& system, cons
double phase, k;
force.getTorsionParameters(startIndex+i, atoms[i][0], atoms[i][1], atoms[i][2], atoms[i][3], periodicity, phase, k);
paramVector[i] = mm_float4((cl_float) k, (cl_float) phase, (cl_float) periodicity, 0.0f);
}
params->upload(paramVector);
map<string, string> replacements;
......@@ -706,6 +801,29 @@ double OpenCLCalcPeriodicTorsionForceKernel::execute(ContextImpl& context, bool
return 0.0;
}
void OpenCLCalcPeriodicTorsionForceKernel::copyParametersToContext(ContextImpl& context, const PeriodicTorsionForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startIndex = cl.getContextIndex()*force.getNumTorsions()/numContexts;
int endIndex = (cl.getContextIndex()+1)*force.getNumTorsions()/numContexts;
if (numTorsions != endIndex-startIndex)
throw OpenMMException("updateParametersInContext: The number of torsions has changed");
// Record the per-torsion parameters.
vector<mm_float4> paramVector(numTorsions);
for (int i = 0; i < numTorsions; i++) {
int atom1, atom2, atom3, atom4, periodicity;
double phase, k;
force.getTorsionParameters(startIndex+i, atom1, atom2, atom3, atom4, periodicity, phase, k);
paramVector[i] = mm_float4((cl_float) k, (cl_float) phase, (cl_float) periodicity, 0.0f);
}
params->upload(paramVector);
// Mark that the current reordering may be invalid.
cl.invalidateMolecules();
}
class OpenCLRBTorsionForceInfo : public OpenCLForceInfo {
public:
OpenCLRBTorsionForceInfo(const RBTorsionForce& force) : OpenCLForceInfo(0), force(force) {
......@@ -767,6 +885,29 @@ double OpenCLCalcRBTorsionForceKernel::execute(ContextImpl& context, bool includ
return 0.0;
}
void OpenCLCalcRBTorsionForceKernel::copyParametersToContext(ContextImpl& context, const RBTorsionForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startIndex = cl.getContextIndex()*force.getNumTorsions()/numContexts;
int endIndex = (cl.getContextIndex()+1)*force.getNumTorsions()/numContexts;
if (numTorsions != endIndex-startIndex)
throw OpenMMException("updateParametersInContext: The number of torsions has changed");
// Record the per-torsion parameters.
vector<mm_float8> paramVector(numTorsions);
for (int i = 0; i < numTorsions; i++) {
int atom1, atom2, atom3, atom4;
double c0, c1, c2, c3, c4, c5;
force.getTorsionParameters(startIndex+i, atom1, atom2, atom3, atom4, c0, c1, c2, c3, c4, c5);
paramVector[i] = mm_float8((cl_float) c0, (cl_float) c1, (cl_float) c2, (cl_float) c3, (cl_float) c4, (cl_float) c5, 0.0f, 0.0f);
}
params->upload(paramVector);
// Mark that the current reordering may be invalid.
cl.invalidateMolecules();
}
class OpenCLCMAPTorsionForceInfo : public OpenCLForceInfo {
public:
OpenCLCMAPTorsionForceInfo(const CMAPTorsionForce& force) : OpenCLForceInfo(0), force(force) {
......@@ -972,6 +1113,31 @@ double OpenCLCalcCustomTorsionForceKernel::execute(ContextImpl& context, bool in
return 0.0;
}
void OpenCLCalcCustomTorsionForceKernel::copyParametersToContext(ContextImpl& context, const CustomTorsionForce& force) {
int numContexts = cl.getPlatformData().contexts.size();
int startIndex = cl.getContextIndex()*force.getNumTorsions()/numContexts;
int endIndex = (cl.getContextIndex()+1)*force.getNumTorsions()/numContexts;
if (numTorsions != endIndex-startIndex)
throw OpenMMException("updateParametersInContext: The number of torsions has changed");
// Record the per-torsion parameters.
vector<vector<cl_float> > paramVector(numTorsions);
vector<double> parameters;
for (int i = 0; i < numTorsions; i++) {
int atom1, atom2, atom3, atom4;
force.getTorsionParameters(startIndex+i, atom1, atom2, atom3, atom4, parameters);
paramVector[i].resize(parameters.size());
for (int j = 0; j < (int) parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j];
}
params->setParameterValues(paramVector);
// Mark that the current reordering may be invalid.
cl.invalidateMolecules();
}
class OpenCLNonbondedForceInfo : public OpenCLForceInfo {
public:
OpenCLNonbondedForceInfo(int requiredBuffers, const NonbondedForce& force) : OpenCLForceInfo(requiredBuffers), force(force) {
......
platforms/opencl/src/OpenCLKernels.h
View file @ 4bc723ab
......@@ -243,6 +243,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the HarmonicBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const HarmonicBondForce& force);
private:
int numBonds;
bool hasInitializedKernel;
......@@ -276,6 +283,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomBondForce& force);
private:
int numBonds;
bool hasInitializedKernel;
......@@ -312,6 +326,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the HarmonicAngleForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const HarmonicAngleForce& force);
private:
int numAngles;
bool hasInitializedKernel;
......@@ -345,6 +366,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomAngleForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomAngleForce& force);
private:
int numAngles;
bool hasInitializedKernel;
......@@ -381,6 +409,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the PeriodicTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const PeriodicTorsionForce& force);
private:
int numTorsions;
bool hasInitializedKernel;
......@@ -414,6 +449,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the RBTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const RBTorsionForce& force);
private:
int numTorsions;
bool hasInitializedKernel;
......@@ -482,6 +524,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomTorsionForce& force);
private:
int numTorsions;
bool hasInitializedKernel;
......
platforms/opencl/src/OpenCLParallelKernels.cpp
View file @ 4bc723ab
......@@ -234,6 +234,11 @@ double OpenCLParallelCalcHarmonicBondForceKernel::execute(ContextImpl& context,
return 0.0;
}
void OpenCLParallelCalcHarmonicBondForceKernel::copyParametersToContext(ContextImpl& context, const HarmonicBondForce& force) {
for (int i = 0; i < (int) kernels.size(); i++)
getKernel(i).copyParametersToContext(context, force);
}
class OpenCLParallelCalcCustomBondForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcCustomBondForceKernel& kernel, bool includeForce,
......@@ -270,6 +275,11 @@ double OpenCLParallelCalcCustomBondForceKernel::execute(ContextImpl& context, bo
return 0.0;
}
void OpenCLParallelCalcCustomBondForceKernel::copyParametersToContext(ContextImpl& context, const CustomBondForce& force) {
for (int i = 0; i < (int) kernels.size(); i++)
getKernel(i).copyParametersToContext(context, force);
}
class OpenCLParallelCalcHarmonicAngleForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcHarmonicAngleForceKernel& kernel, bool includeForce,
......@@ -306,6 +316,11 @@ double OpenCLParallelCalcHarmonicAngleForceKernel::execute(ContextImpl& context,
return 0.0;
}
void OpenCLParallelCalcHarmonicAngleForceKernel::copyParametersToContext(ContextImpl& context, const HarmonicAngleForce& force) {
for (int i = 0; i < (int) kernels.size(); i++)
getKernel(i).copyParametersToContext(context, force);
}
class OpenCLParallelCalcCustomAngleForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcCustomAngleForceKernel& kernel, bool includeForce,
......@@ -342,6 +357,11 @@ double OpenCLParallelCalcCustomAngleForceKernel::execute(ContextImpl& context, b
return 0.0;
}
void OpenCLParallelCalcCustomAngleForceKernel::copyParametersToContext(ContextImpl& context, const CustomAngleForce& force) {
for (int i = 0; i < (int) kernels.size(); i++)
getKernel(i).copyParametersToContext(context, force);
}
class OpenCLParallelCalcPeriodicTorsionForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcPeriodicTorsionForceKernel& kernel, bool includeForce,
......@@ -378,6 +398,11 @@ double OpenCLParallelCalcPeriodicTorsionForceKernel::execute(ContextImpl& contex
return 0.0;
}
void OpenCLParallelCalcPeriodicTorsionForceKernel::copyParametersToContext(ContextImpl& context, const PeriodicTorsionForce& force) {
for (int i = 0; i < (int) kernels.size(); i++)
getKernel(i).copyParametersToContext(context, force);
}
class OpenCLParallelCalcRBTorsionForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcRBTorsionForceKernel& kernel, bool includeForce,
......@@ -414,6 +439,11 @@ double OpenCLParallelCalcRBTorsionForceKernel::execute(ContextImpl& context, boo
return 0.0;
}
void OpenCLParallelCalcRBTorsionForceKernel::copyParametersToContext(ContextImpl& context, const RBTorsionForce& force) {
for (int i = 0; i < (int) kernels.size(); i++)
getKernel(i).copyParametersToContext(context, force);
}
class OpenCLParallelCalcCMAPTorsionForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcCMAPTorsionForceKernel& kernel, bool includeForce,
......@@ -486,6 +516,11 @@ double OpenCLParallelCalcCustomTorsionForceKernel::execute(ContextImpl& context,
return 0.0;
}
void OpenCLParallelCalcCustomTorsionForceKernel::copyParametersToContext(ContextImpl& context, const CustomTorsionForce& force) {
for (int i = 0; i < (int) kernels.size(); i++)
getKernel(i).copyParametersToContext(context, force);
}
class OpenCLParallelCalcNonbondedForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcNonbondedForceKernel& kernel, bool includeForce,
......
platforms/opencl/src/OpenCLParallelKernels.h
View file @ 4bc723ab
......@@ -113,6 +113,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the HarmonicBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const HarmonicBondForce& force);
private:
class Task;
OpenCLPlatform::PlatformData& data;
......@@ -144,6 +151,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomBondForce& force);
private:
class Task;
OpenCLPlatform::PlatformData& data;
......@@ -175,6 +189,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the HarmonicAngleForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const HarmonicAngleForce& force);
private:
class Task;
OpenCLPlatform::PlatformData& data;
......@@ -206,6 +227,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomAngleForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomAngleForce& force);
private:
class Task;
OpenCLPlatform::PlatformData& data;
......@@ -238,6 +266,13 @@ public:
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
class Task;
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the PeriodicTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const PeriodicTorsionForce& force);
private:
OpenCLPlatform::PlatformData& data;
std::vector<Kernel> kernels;
......@@ -268,6 +303,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the RBTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const RBTorsionForce& force);
private:
class Task;
OpenCLPlatform::PlatformData& data;
......@@ -330,6 +372,13 @@ public:
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomTorsionForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomTorsionForce& force);
private:
class Task;
OpenCLPlatform::PlatformData& data;
......
platforms/opencl/tests/TestOpenCLCustomAngleForce.cpp
View file @ 4bc723ab
......@@ -90,11 +90,36 @@ void testAngles() {
init_gen_rand(0, sfmt);
vector<Vec3> positions(4);
for (int i = 0; i < 10; i++) {
VerletIntegrator integrator1(0.01);
VerletIntegrator integrator2(0.01);
Context c1(customSystem, integrator1, platform);
Context c2(harmonicSystem, integrator2, platform);
for (int i = 0; i < 10; i++) {
for (int j = 0; j < (int) positions.size(); j++)
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
c1.setPositions(positions);
c2.setPositions(positions);
State s1 = c1.getState(State::Forces | State::Energy);
State s2 = c2.getState(State::Forces | State::Energy);
const vector<Vec3>& forces = s1.getForces();
for (int i = 0; i < customSystem.getNumParticles(); i++)
ASSERT_EQUAL_VEC(s1.getForces()[i], s2.getForces()[i], TOL);
ASSERT_EQUAL_TOL(s1.getPotentialEnergy(), s2.getPotentialEnergy(), TOL);
}
// Try changing the angle parameters and make sure it's still correct.
parameters[0] = 1.6;
parameters[1] = 0.9;
custom->setAngleParameters(0, 0, 1, 2, parameters);
parameters[0] = 2.1;
parameters[1] = 0.6;
custom->setAngleParameters(1, 1, 2, 3, parameters);
custom->updateParametersInContext(c1);
harmonic->setAngleParameters(0, 0, 1, 2, 1.6, 0.9);
harmonic->setAngleParameters(1, 1, 2, 3, 2.1, 0.6);
harmonic->updateParametersInContext(c2);
{
for (int j = 0; j < (int) positions.size(); j++)
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
c1.setPositions(positions);
......
platforms/opencl/tests/TestOpenCLCustomBondForce.cpp
View file @ 4bc723ab
......@@ -74,11 +74,31 @@ void testBonds() {
positions[2] = Vec3(1, 0, 0);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
{
const vector<Vec3>& forces = state.getForces();
ASSERT_EQUAL_VEC(Vec3(0, -0.8*0.5, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(0.7*0.2, 0, 0), forces[2], TOL);
ASSERT_EQUAL_VEC(Vec3(-forces[0][0]-forces[2][0], -forces[0][1]-forces[2][1], -forces[0][2]-forces[2][2]), forces[1], TOL);
ASSERT_EQUAL_TOL(0.5*0.8*0.5*0.5 + 0.5*0.7*0.2*0.2, state.getPotentialEnergy(), TOL);
}
// Try changing the bond parameters and make sure it's still correct.
parameters[0] = 1.6;
parameters[1] = 0.9;
forceField->setBondParameters(0, 0, 1, parameters);
parameters[0] = 1.3;
parameters[1] = 0.8;
forceField->setBondParameters(1, 1, 2, parameters);
forceField->updateParametersInContext(context);
state = context.getState(State::Forces | State::Energy);
{
const vector<Vec3>& forces = state.getForces();
ASSERT_EQUAL_VEC(Vec3(0, -0.9*0.4, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(0.8*0.3, 0, 0), forces[2], TOL);
ASSERT_EQUAL_VEC(Vec3(-forces[0][0]-forces[2][0], -forces[0][1]-forces[2][1], -forces[0][2]-forces[2][2]), forces[1], TOL);
ASSERT_EQUAL_TOL(0.5*0.9*0.4*0.4 + 0.5*0.8*0.3*0.3, state.getPotentialEnergy(), TOL);
}
}
void testManyParameters() {
......
platforms/opencl/tests/TestOpenCLCustomTorsionForce.cpp
View file @ 4bc723ab
......@@ -111,6 +111,31 @@ void testTorsions() {
ASSERT_EQUAL_VEC(s1.getForces()[i], s2.getForces()[i], TOL);
ASSERT_EQUAL_TOL(s1.getPotentialEnergy(), s2.getPotentialEnergy(), TOL);
}
// Try changing the torsion parameters and make sure it's still correct.
parameters[0] = 1.6;
parameters[1] = 2;
custom->setTorsionParameters(0, 0, 1, 2, 3, parameters);
parameters[0] = 2.1;
parameters[1] = 3;
custom->setTorsionParameters(1, 1, 2, 3, 4, parameters);
custom->updateParametersInContext(c1);
periodic->setTorsionParameters(0, 0, 1, 2, 3, 2, 1.6, 0.5);
periodic->setTorsionParameters(1, 1, 2, 3, 4, 3, 2.1, 0.5);
periodic->updateParametersInContext(c2);
{
for (int j = 0; j < (int) positions.size(); j++)
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
c1.setPositions(positions);
c2.setPositions(positions);
State s1 = c1.getState(State::Forces | State::Energy);
State s2 = c2.getState(State::Forces | State::Energy);
const vector<Vec3>& forces = s1.getForces();
for (int i = 0; i < customSystem.getNumParticles(); i++)
ASSERT_EQUAL_VEC(s1.getForces()[i], s2.getForces()[i], TOL);
ASSERT_EQUAL_TOL(s1.getPotentialEnergy(), s2.getPotentialEnergy(), TOL);
}
}
void testRange() {
......
platforms/opencl/tests/TestOpenCLHarmonicAngleForce.cpp
View file @ 4bc723ab
......@@ -69,6 +69,7 @@ void testAngles() {
positions[3] = Vec3(2, 1, 0);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
{
const vector<Vec3>& forces = state.getForces();
double torque1 = 1.1*PI_M/6;
double torque2 = 1.2*PI_M/4;
......@@ -76,6 +77,25 @@ void testAngles() {
ASSERT_EQUAL_VEC(Vec3(-0.5*torque2, 0.5*torque2, 0), forces[3], TOL); // reduced by sqrt(2) due to the bond length, another sqrt(2) due to the angle
ASSERT_EQUAL_VEC(Vec3(forces[0][0]+forces[1][0]+forces[2][0]+forces[3][0], forces[0][1]+forces[1][1]+forces[2][1]+forces[3][1], forces[0][2]+forces[1][2]+forces[2][2]+forces[3][2]), Vec3(0, 0, 0), TOL);
ASSERT_EQUAL_TOL(0.5*1.1*(PI_M/6)*(PI_M/6) + 0.5*1.2*(PI_M/4)*(PI_M/4), state.getPotentialEnergy(), TOL);
}
// Try changing the angle parameters and make sure it's still correct.
forceField->setAngleParameters(0, 0, 1, 2, PI_M/3.1, 1.3);
forceField->setAngleParameters(1, 1, 2, 3, PI_M/2.1, 1.4);
forceField->updateParametersInContext(context);
state = context.getState(State::Forces | State::Energy);
{
const vector<Vec3>& forces = state.getForces();
double dtheta1 = (PI_M/2)-(PI_M/3.1);
double dtheta2 = (3*PI_M/4)-(PI_M/2.1);
double torque1 = 1.3*dtheta1;
double torque2 = 1.4*dtheta2;
ASSERT_EQUAL_VEC(Vec3(torque1, 0, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(-0.5*torque2, 0.5*torque2, 0), forces[3], TOL); // reduced by sqrt(2) due to the bond length, another sqrt(2) due to the angle
ASSERT_EQUAL_VEC(Vec3(forces[0][0]+forces[1][0]+forces[2][0]+forces[3][0], forces[0][1]+forces[1][1]+forces[2][1]+forces[3][1], forces[0][2]+forces[1][2]+forces[2][2]+forces[3][2]), Vec3(0, 0, 0), TOL);
ASSERT_EQUAL_TOL(0.5*1.3*dtheta1*dtheta1 + 0.5*1.4*dtheta2*dtheta2, state.getPotentialEnergy(), TOL);
}
}
void testParallelComputation() {
......
platforms/opencl/tests/TestOpenCLHarmonicBondForce.cpp
View file @ 4bc723ab
......@@ -66,11 +66,27 @@ void testBonds() {
positions[2] = Vec3(1, 0, 0);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
{
const vector<Vec3>& forces = state.getForces();
ASSERT_EQUAL_VEC(Vec3(0, -0.8*0.5, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(0.7*0.2, 0, 0), forces[2], TOL);
ASSERT_EQUAL_VEC(Vec3(-forces[0][0]-forces[2][0], -forces[0][1]-forces[2][1], -forces[0][2]-forces[2][2]), forces[1], TOL);
ASSERT_EQUAL_TOL(0.5*0.8*0.5*0.5 + 0.5*0.7*0.2*0.2, state.getPotentialEnergy(), TOL);
}
// Try changing the bond parameters and make sure it's still correct.
forceField->setBondParameters(0, 0, 1, 1.6, 0.9);
forceField->setBondParameters(1, 1, 2, 1.3, 0.8);
forceField->updateParametersInContext(context);
state = context.getState(State::Forces | State::Energy);
{
const vector<Vec3>& forces = state.getForces();
ASSERT_EQUAL_VEC(Vec3(0, -0.9*0.4, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(0.8*0.3, 0, 0), forces[2], TOL);
ASSERT_EQUAL_VEC(Vec3(-forces[0][0]-forces[2][0], -forces[0][1]-forces[2][1], -forces[0][2]-forces[2][2]), forces[1], TOL);
ASSERT_EQUAL_TOL(0.5*0.9*0.4*0.4 + 0.5*0.8*0.3*0.3, state.getPotentialEnergy(), TOL);
}
}
void testParallelComputation() {
......
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