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Commit 8ecf9e35 authored by Peter Eastman's avatar Peter Eastman
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Created architecture for multiple time step integrators and completed reference implementation

parent d817b46b
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Showing with 257 additions and 91 deletions
openmmapi/src/PeriodicTorsionForceImpl.cpp
View file @ 8ecf9e35
......@@ -49,7 +49,8 @@ void PeriodicTorsionForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
double PeriodicTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
double PeriodicTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
if ((groups&(1<<owner.getForceGroup())) != 0)
return dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
......
openmmapi/src/RBTorsionForceImpl.cpp
View file @ 8ecf9e35
......@@ -49,7 +49,8 @@ void RBTorsionForceImpl::initialize(ContextImpl& context) {
dynamic_cast<CalcRBTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
double RBTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
double RBTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
if ((groups&(1<<owner.getForceGroup())) != 0)
return dynamic_cast<CalcRBTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}
......
platforms/cuda/src/CudaKernels.cpp
View file @ 8ecf9e35
......@@ -46,7 +46,7 @@ using namespace std;
void CudaCalcForcesAndEnergyKernel::initialize(const System& system) {
}
void CudaCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
void CudaCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
_gpuContext* gpu = data.gpu;
if (data.nonbondedMethod != NO_CUTOFF && data.computeForceCount%100 == 0)
gpuReorderAtoms(gpu);
......@@ -59,7 +59,7 @@ void CudaCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool
kClearEnergy(gpu);
}
double CudaCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
double CudaCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
_gpuContext* gpu = data.gpu;
if (gpu->bIncludeGBSA || gpu->bIncludeGBVI) {
gpu->bRecalculateBornRadii = true;
......@@ -874,7 +874,7 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
data.gpu->forces.push_back(new ForceInfo(force));
}
double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal) {
return 0.0;
}
......
platforms/cuda/src/CudaKernels.h
View file @ 8ecf9e35
......@@ -65,8 +65,9 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
*/
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
/**
* This is called at the end of each force/energy computation, after calcForcesAndEnergy() has been called on
* every ForceImpl.
......@@ -74,11 +75,12 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
* @return the potential energy of the system. This value is added to all values returned by ForceImpls'
* calcForcesAndEnergy() methods. That is, each force kernel may <i>either</i> return its contribution to the
* energy directly, <i>or</i> add it to an internal buffer so that it will be included here.
*/
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
private:
CudaPlatform::PlatformData& data;
};
......@@ -491,9 +493,10 @@ public:
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @param includeReciprocal true if reciprocal space interactions should be included
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal);
private:
class ForceInfo;
CudaPlatform::PlatformData& data;
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ 8ecf9e35
......@@ -93,7 +93,7 @@ static pair<ExpressionTreeNode, string> makeVariable(const string& name, const s
void OpenCLCalcForcesAndEnergyKernel::initialize(const System& system) {
}
void OpenCLCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
void OpenCLCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
cl.setAtomsWereReordered(false);
if (cl.getNonbondedUtilities().getUseCutoff() && cl.getComputeForceCount()%100 == 0) {
cl.reorderAtoms();
......@@ -104,7 +104,7 @@ void OpenCLCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, boo
cl.getNonbondedUtilities().prepareInteractions();
}
double OpenCLCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
double OpenCLCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
cl.getBondedUtilities().computeInteractions();
cl.getNonbondedUtilities().computeInteractions();
cl.reduceForces();
......@@ -1197,7 +1197,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
cl.addForce(new OpenCLNonbondedForceInfo(cl.getNonbondedUtilities().getNumForceBuffers(), force));
}
double OpenCLCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
double OpenCLCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal) {
bool deviceIsCpu = (cl.getDevice().getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU);
if (!hasInitializedKernel) {
hasInitializedKernel = true;
......
platforms/opencl/src/OpenCLKernels.h
View file @ 8ecf9e35
......@@ -60,8 +60,9 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
*/
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
/**
* This is called at the end of each force/energy computation, after calcForcesAndEnergy() has been called on
* every ForceImpl.
......@@ -69,11 +70,12 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
* @return the potential energy of the system. This value is added to all values returned by ForceImpls'
* calcForcesAndEnergy() methods. That is, each force kernel may <i>either</i> return its contribution to the
* energy directly, <i>or</i> add it to an internal buffer so that it will be included here.
*/
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
private:
OpenCLContext& cl;
};
......@@ -503,9 +505,11 @@ public:
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @param includeDirect true if direct space interactions should be included
* @param includeReciprocal true if reciprocal space interactions should be included
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal);
private:
struct SortTrait {
typedef mm_int2 DataType;
......
platforms/opencl/src/OpenCLParallelKernels.cpp
View file @ 8ecf9e35
......@@ -54,35 +54,36 @@ using namespace std;
class OpenCLParallelCalcForcesAndEnergyKernel::BeginComputationTask : public OpenCLContext::WorkTask {
public:
BeginComputationTask(ContextImpl& context, OpenCLContext& cl, OpenCLCalcForcesAndEnergyKernel& kernel,
bool includeForce, bool includeEnergy, mm_float4* pinnedMemory) : context(context), cl(cl), kernel(kernel),
includeForce(includeForce), includeEnergy(includeEnergy), pinnedMemory(pinnedMemory) {
bool includeForce, bool includeEnergy, int groups, mm_float4* pinnedMemory) : context(context), cl(cl), kernel(kernel),
includeForce(includeForce), includeEnergy(includeEnergy), groups(groups), pinnedMemory(pinnedMemory) {
}
void execute() {
// Copy coordinates over to this device and execute the kernel.
if (cl.getContextIndex() > 0)
cl.getQueue().enqueueWriteBuffer(cl.getPosq().getDeviceBuffer(), CL_FALSE, 0, cl.getPaddedNumAtoms()*sizeof(mm_float4), pinnedMemory);
kernel.beginComputation(context, includeForce, includeEnergy);
kernel.beginComputation(context, includeForce, includeEnergy, groups);
}
private:
ContextImpl& context;
OpenCLContext& cl;
OpenCLCalcForcesAndEnergyKernel& kernel;
bool includeForce, includeEnergy;
int groups;
mm_float4* pinnedMemory;
};
class OpenCLParallelCalcForcesAndEnergyKernel::FinishComputationTask : public OpenCLContext::WorkTask {
public:
FinishComputationTask(ContextImpl& context, OpenCLContext& cl, OpenCLCalcForcesAndEnergyKernel& kernel,
bool includeForce, bool includeEnergy, double& energy, long long& completionTime, mm_float4* pinnedMemory) :
context(context), cl(cl), kernel(kernel), includeForce(includeForce), includeEnergy(includeEnergy), energy(energy),
bool includeForce, bool includeEnergy, int groups, double& energy, long long& completionTime, mm_float4* pinnedMemory) :
context(context), cl(cl), kernel(kernel), includeForce(includeForce), includeEnergy(includeEnergy), groups(groups), energy(energy),
completionTime(completionTime), pinnedMemory(pinnedMemory) {
}
void execute() {
// Execute the kernel, then download forces.
energy += kernel.finishComputation(context, includeForce, includeEnergy);
energy += kernel.finishComputation(context, includeForce, includeEnergy, groups);
if (includeForce) {
if (cl.getContextIndex() > 0) {
int numAtoms = cl.getPaddedNumAtoms();
......@@ -99,6 +100,7 @@ private:
OpenCLContext& cl;
OpenCLCalcForcesAndEnergyKernel& kernel;
bool includeForce, includeEnergy;
int groups;
double& energy;
long long& completionTime;
mm_float4* pinnedMemory;
......@@ -125,7 +127,7 @@ void OpenCLParallelCalcForcesAndEnergyKernel::initialize(const System& system) {
getKernel(i).initialize(system);
}
void OpenCLParallelCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy) {
void OpenCLParallelCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups) {
OpenCLContext& cl0 = *data.contexts[0];
if (contextForces == NULL) {
contextForces = new OpenCLArray<mm_float4>(cl0, &cl0.getForceBuffers().getDeviceBuffer(),
......@@ -144,15 +146,15 @@ void OpenCLParallelCalcForcesAndEnergyKernel::beginComputation(ContextImpl& cont
data.contextEnergy[i] = 0.0;
OpenCLContext& cl = *data.contexts[i];
OpenCLContext::WorkThread& thread = cl.getWorkThread();
thread.addTask(new BeginComputationTask(context, cl, getKernel(i), includeForce, includeEnergy, pinnedPositionMemory));
thread.addTask(new BeginComputationTask(context, cl, getKernel(i), includeForce, includeEnergy, groups, pinnedPositionMemory));
}
}
double OpenCLParallelCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy) {
double OpenCLParallelCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups) {
for (int i = 0; i < (int) data.contexts.size(); i++) {
OpenCLContext& cl = *data.contexts[i];
OpenCLContext::WorkThread& thread = cl.getWorkThread();
thread.addTask(new FinishComputationTask(context, cl, getKernel(i), includeForce, includeEnergy, data.contextEnergy[i], completionTimes[i], pinnedForceMemory));
thread.addTask(new FinishComputationTask(context, cl, getKernel(i), includeForce, includeEnergy, groups, data.contextEnergy[i], completionTimes[i], pinnedForceMemory));
}
data.syncContexts();
double energy = 0.0;
......@@ -487,16 +489,16 @@ double OpenCLParallelCalcCustomTorsionForceKernel::execute(ContextImpl& context,
class OpenCLParallelCalcNonbondedForceKernel::Task : public OpenCLContext::WorkTask {
public:
Task(ContextImpl& context, OpenCLCalcNonbondedForceKernel& kernel, bool includeForce,
bool includeEnergy, double& energy) : context(context), kernel(kernel),
includeForce(includeForce), includeEnergy(includeEnergy), energy(energy) {
bool includeEnergy, bool includeDirect, bool includeReciprocal, double& energy) : context(context), kernel(kernel),
includeForce(includeForce), includeEnergy(includeEnergy), includeDirect(includeDirect), includeReciprocal(includeReciprocal), energy(energy) {
}
void execute() {
energy += kernel.execute(context, includeForce, includeEnergy);
energy += kernel.execute(context, includeForce, includeEnergy, includeDirect, includeReciprocal);
}
private:
ContextImpl& context;
OpenCLCalcNonbondedForceKernel& kernel;
bool includeForce, includeEnergy;
bool includeForce, includeEnergy, includeDirect, includeReciprocal;
double& energy;
};
......@@ -511,11 +513,11 @@ void OpenCLParallelCalcNonbondedForceKernel::initialize(const System& system, co
getKernel(i).initialize(system, force);
}
double OpenCLParallelCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
double OpenCLParallelCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal) {
for (int i = 0; i < (int) data.contexts.size(); i++) {
OpenCLContext& cl = *data.contexts[i];
OpenCLContext::WorkThread& thread = cl.getWorkThread();
thread.addTask(new Task(context, getKernel(i), includeForces, includeEnergy, data.contextEnergy[i]));
thread.addTask(new Task(context, getKernel(i), includeForces, includeEnergy, includeDirect, includeReciprocal, data.contextEnergy[i]));
}
return 0.0;
}
......
platforms/opencl/src/OpenCLParallelKernels.h
View file @ 8ecf9e35
......@@ -58,8 +58,9 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
*/
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
/**
* This is called at the end of each force/energy computation, after calcForcesAndEnergy() has been called on
* every ForceImpl.
......@@ -67,11 +68,12 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
* @return the potential energy of the system. This value is added to all values returned by ForceImpls'
* calcForcesAndEnergy() methods. That is, each force kernel may <i>either</i> return its contribution to the
* energy directly, <i>or</i> add it to an internal buffer so that it will be included here.
*/
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
private:
class BeginComputationTask;
class FinishComputationTask;
......@@ -356,9 +358,11 @@ public:
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @param includeReciprocal true if reciprocal space interactions should be included
* @param includeReciprocal true if reciprocal space interactions should be included
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal);
private:
class Task;
OpenCLPlatform::PlatformData& data;
......
platforms/reference/src/ReferenceKernels.cpp
View file @ 8ecf9e35
......@@ -145,7 +145,7 @@ static void findAnglesForCCMA(const System& system, vector<ReferenceCCMAAlgorith
void ReferenceCalcForcesAndEnergyKernel::initialize(const System& system) {
}
void ReferenceCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
void ReferenceCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
vector<RealVec>& forceData = extractForces(context);
if (includeForces) {
int numParticles = context.getSystem().getNumParticles();
......@@ -159,7 +159,7 @@ void ReferenceCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context,
savedForces = forceData;
}
double ReferenceCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
double ReferenceCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
if (!includeForces)
extractForces(context) = savedForces; // Restore the forces so computing the energy doesn't overwrite the forces with incorrect values.
else
......@@ -676,7 +676,7 @@ void ReferenceCalcNonbondedForceKernel::initialize(const System& system, const N
dispersionCoefficient = 0.0;
}
double ReferenceCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
double ReferenceCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal) {
vector<RealVec>& posData = extractPositions(context);
vector<RealVec>& forceData = extractForces(context);
RealOpenMM energy = 0;
......@@ -694,10 +694,12 @@ double ReferenceCalcNonbondedForceKernel::execute(ContextImpl& context, bool inc
clj.setUseEwald(ewaldAlpha, kmax[0], kmax[1], kmax[2]);
if (pme)
clj.setUsePME(ewaldAlpha, gridSize);
clj.calculatePairIxn(numParticles, posData, particleParamArray, exclusionArray, 0, forceData, 0, includeEnergy ? &energy : NULL);
clj.calculatePairIxn(numParticles, posData, particleParamArray, exclusionArray, 0, forceData, 0, includeEnergy ? &energy : NULL, includeDirect, includeReciprocal);
if (includeDirect) {
ReferenceBondForce refBondForce;
ReferenceLJCoulomb14 nonbonded14;
refBondForce.calculateForce(num14, bonded14IndexArray, posData, bonded14ParamArray, forceData, includeEnergy ? &energy : NULL, nonbonded14);
}
if (periodic || ewald || pme) {
RealVec& boxSize = extractBoxSize(context);
energy += dispersionCoefficient/(boxSize[0]*boxSize[1]*boxSize[2]);
......
platforms/reference/src/ReferenceKernels.h
View file @ 8ecf9e35
......@@ -75,8 +75,9 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
*/
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
/**
* This is called at the end of each force/energy computation, after calcForcesAndEnergy() has been called on
* every ForceImpl.
......@@ -84,11 +85,12 @@ public:
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
* @return the potential energy of the system. This value is added to all values returned by ForceImpls'
* calcForcesAndEnergy() methods. That is, each force kernel may <i>either</i> return its contribution to the
* energy directly, <i>or</i> add it to an internal buffer so that it will be included here.
*/
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy);
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
private:
std::vector<RealVec> savedForces;
};
......@@ -488,9 +490,10 @@ public:
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @param includeReciprocal true if reciprocal space interactions should be included
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
double execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal);
private:
int numParticles, num14;
int **exclusionArray, **bonded14IndexArray;
......
platforms/reference/src/SimTKReference/ReferenceCustomDynamics.cpp
View file @ 8ecf9e35
......@@ -34,6 +34,7 @@
#include "lepton/ParsedExpression.h"
#include "lepton/Parser.h"
#include <set>
#include <sstream>
using namespace std;
using namespace OpenMM;
......@@ -90,6 +91,7 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
vector<RealVec>& velocities, vector<RealVec>& forces, vector<RealOpenMM>& masses,
map<string, RealOpenMM>& globals, vector<vector<RealVec> >& perDof, bool& forcesAreValid){
int numSteps = stepType.size();
int currentForceGroup = -1;
globals.insert(context.getParameters().begin(), context.getParameters().end());
if (invalidatesForces.size() == 0) {
// The first time this is called, work out when to recompute forces and energy. First build a
......@@ -98,6 +100,8 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
invalidatesForces.resize(numSteps, false);
needsForces.resize(numSteps, false);
needsEnergy.resize(numSteps, false);
forceGroup.resize(numSteps, -2);
forceName.resize(numSteps, "f");
set<string> affectsForce;
affectsForce.insert("x");
for (vector<ForceImpl*>::const_iterator iter = context.getForceImpls().begin(); iter != context.getForceImpls().end(); ++iter) {
......@@ -110,15 +114,40 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
// Make a list of which steps require valid forces or energy to be known.
vector<string> forceGroupName;
for (int i = 0; i < 32; i++) {
stringstream str;
str << "f" << i;
forceGroupName.push_back(str.str());
}
for (int i = 0; i < numSteps; i++) {
if (stepType[i] == CustomIntegrator::ComputeGlobal || stepType[i] == CustomIntegrator::ComputePerDof || stepType[i] == CustomIntegrator::ComputeSum) {
for (int j = 0; j < stepExpression[i].getNumOperations(); j++) {
const Lepton::Operation& op = stepExpression[i].getOperation(j);
if (op.getId() == Lepton::Operation::VARIABLE) {
if (op.getName() == "f")
needsForces[i] = true;
else if (op.getName() == "energy")
if (op.getName() == "energy") {
if (forceGroup[i] != -2)
throw OpenMMException("A single computation step cannot depend on multiple force groups");
needsEnergy[i] = true;
forceGroup[i] = -1;
}
else if (op.getName() == "f") {
if (forceGroup[i] != -2)
throw OpenMMException("A single computation step cannot depend on multiple force groups");
needsForces[i] = true;
forceGroup[i] = -1;
}
else if (op.getName()[0] == 'f') {
for (int k = 0; k < (int) forceGroupName.size(); k++)
if (op.getName() == forceGroupName[k]) {
if (forceGroup[i] != -2)
throw OpenMMException("A single computation step cannot depend on multiple force groups");
needsForces[i] = true;
forceGroup[i] = 1<<k;
forceName[i] = forceGroupName[k];
break;
}
}
}
}
}
......@@ -138,7 +167,7 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
// Loop over steps and execute them.
for (int i = 0; i < numSteps; i++) {
if ((needsForces[i] || needsEnergy[i]) && !forcesAreValid) {
if ((needsForces[i] || needsEnergy[i]) && (!forcesAreValid || currentForceGroup != forceGroup[i])) {
// Recompute forces and or energy. Figure out what is actually needed
// between now and the next time they get invalidated again.
......@@ -156,10 +185,11 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
break;
}
recordChangedParameters(context, globals);
RealOpenMM e = context.calcForcesAndEnergy(computeForce, computeEnergy);
RealOpenMM e = context.calcForcesAndEnergy(computeForce, computeEnergy, forceGroup[i]);
if (computeEnergy)
energy = e;
forcesAreValid = true;
currentForceGroup = forceGroup[i];
}
globals["energy"] = energy;
......@@ -186,11 +216,11 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
}
if (results == NULL)
throw OpenMMException("Illegal per-DOF output variable: "+stepVariable[i]);
computePerDof(numberOfAtoms, *results, atomCoordinates, velocities, forces, masses, globals, perDof, stepExpression[i]);
computePerDof(numberOfAtoms, *results, atomCoordinates, velocities, forces, masses, globals, perDof, stepExpression[i], forceName[i]);
break;
}
case CustomIntegrator::ComputeSum: {
computePerDof(numberOfAtoms, sumBuffer, atomCoordinates, velocities, forces, masses, globals, perDof, stepExpression[i]);
computePerDof(numberOfAtoms, sumBuffer, atomCoordinates, velocities, forces, masses, globals, perDof, stepExpression[i], forceName[i]);
RealOpenMM sum = 0.0;
for (int j = 0; j < numberOfAtoms; j++)
if (masses[j] != 0.0)
......@@ -218,11 +248,14 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
ReferenceVirtualSites::computePositions(context.getSystem(), atomCoordinates);
incrementTimeStep();
recordChangedParameters(context, globals);
if (currentForceGroup != -1)
forcesAreValid = false;
}
void ReferenceCustomDynamics::computePerDof(int numberOfAtoms, vector<RealVec>& results, const vector<RealVec>& atomCoordinates,
const vector<RealVec>& velocities, const vector<RealVec>& forces, const vector<RealOpenMM>& masses,
const map<string, RealOpenMM>& globals, const vector<vector<RealVec> >& perDof, const Lepton::ExpressionProgram& expression) {
const map<string, RealOpenMM>& globals, const vector<vector<RealVec> >& perDof,
const Lepton::ExpressionProgram& expression, const std::string& forceName) {
// Loop over all degrees of freedom.
map<string, RealOpenMM> variables = globals;
......@@ -234,7 +267,7 @@ void ReferenceCustomDynamics::computePerDof(int numberOfAtoms, vector<RealVec>&
variables["x"] = atomCoordinates[i][j];
variables["v"] = velocities[i][j];
variables["f"] = forces[i][j];
variables[forceName] = forces[i][j];
variables["uniform"] = SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber();
variables["gaussian"] = SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
for (int k = 0; k < (int) perDof.size(); k++)
......
platforms/reference/src/SimTKReference/ReferenceCustomDynamics.h
View file @ 8ecf9e35
......@@ -43,14 +43,16 @@ private:
std::vector<RealOpenMM> inverseMasses;
std::vector<OpenMM::RealVec> sumBuffer;
std::vector<OpenMM::CustomIntegrator::ComputationType> stepType;
std::vector<std::string> stepVariable;
std::vector<std::string> stepVariable, forceName;
std::vector<Lepton::ExpressionProgram> stepExpression;
std::vector<bool> invalidatesForces, needsForces, needsEnergy;
std::vector<int> forceGroup;
RealOpenMM energy;
void computePerDof(int numberOfAtoms, std::vector<OpenMM::RealVec>& results, const std::vector<OpenMM::RealVec>& atomCoordinates,
const std::vector<OpenMM::RealVec>& velocities, const std::vector<OpenMM::RealVec>& forces, const std::vector<RealOpenMM>& masses,
const std::map<std::string, RealOpenMM>& globals, const std::vector<std::vector<OpenMM::RealVec> >& perDof, const Lepton::ExpressionProgram& expression);
const std::map<std::string, RealOpenMM>& globals, const std::vector<std::vector<OpenMM::RealVec> >& perDof,
const Lepton::ExpressionProgram& expression, const std::string& forceName);
void recordChangedParameters(OpenMM::ContextImpl& context, std::map<std::string, RealOpenMM>& globals);
......
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
View file @ 8ecf9e35
......@@ -164,13 +164,15 @@ ReferenceLJCoulombIxn::~ReferenceLJCoulombIxn( ){
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@param includeDirect true if direct space interactions should be included
@param includeReciprocal true if reciprocal space interactions should be included
--------------------------------------------------------------------------------------- */
void ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceLJCoulombIxn::calculateEwaldIxn(int numberOfAtoms, vector<RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, vector<RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy) const {
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy, bool includeDirect, bool includeReciprocal) const {
typedef std::complex<RealOpenMM> d_complex;
static const RealOpenMM epsilon = 1.0;
......@@ -212,7 +214,7 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec
// **************************************************************************************
// PME
if (pme) {
if (pme && includeReciprocal) {
pme_t pmedata; /* abstract handle for PME data */
RealOpenMM virial[3][3];
......@@ -232,7 +234,7 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec
// Ewald method
else if (ewald) {
else if (ewald && includeReciprocal) {
// setup reciprocal box
......@@ -336,17 +338,12 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec
}
}
else {
std::stringstream message;
message << " Wrong method for Ewald summation, Aborting" << std::endl;
SimTKOpenMMLog::printError( message );
}
// **************************************************************************************
// SHORT-RANGE ENERGY AND FORCES
// **************************************************************************************
if (!includeDirect)
return;
RealOpenMM totalVdwEnergy = 0.0f;
RealOpenMM totalRealSpaceEwaldEnergy = 0.0f;
......@@ -454,16 +451,23 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, vector<RealVec
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@param includeDirect true if direct space interactions should be included
@param includeReciprocal true if reciprocal space interactions should be included
--------------------------------------------------------------------------------------- */
void ReferenceLJCoulombIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
void ReferenceLJCoulombIxn::calculatePairIxn(int numberOfAtoms, vector<RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, vector<RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const {
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy, bool includeDirect, bool includeReciprocal) const {
if (ewald || pme)
return calculateEwaldIxn(numberOfAtoms, atomCoordinates, atomParameters, exclusions, fixedParameters, forces, energyByAtom, totalEnergy);
if (ewald || pme) {
calculateEwaldIxn(numberOfAtoms, atomCoordinates, atomParameters, exclusions, fixedParameters, forces, energyByAtom,
totalEnergy, includeDirect, includeReciprocal);
return;
}
if (!includeDirect)
return;
if (cutoff) {
for (int i = 0; i < (int) neighborList->size(); i++) {
OpenMM::AtomPair pair = (*neighborList)[i];
......
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.h
View file @ 8ecf9e35
......@@ -30,7 +30,7 @@
// ---------------------------------------------------------------------------------------
class ReferenceLJCoulombIxn : public ReferencePairIxn {
class ReferenceLJCoulombIxn {
private:
......@@ -153,13 +153,15 @@ class ReferenceLJCoulombIxn : public ReferencePairIxn {
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@param includeDirect true if direct space interactions should be included
@param includeReciprocal true if reciprocal space interactions should be included
--------------------------------------------------------------------------------------- */
void calculatePairIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void calculatePairIxn(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const;
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy, bool includeDirect, bool includeReciprocal) const;
private:
/**---------------------------------------------------------------------------------------
......@@ -177,13 +179,15 @@ private:
@param forces force array (forces added)
@param energyByAtom atom energy
@param totalEnergy total energy
@param includeDirect true if direct space interactions should be included
@param includeReciprocal true if reciprocal space interactions should be included
--------------------------------------------------------------------------------------- */
void calculateEwaldIxn( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
void calculateEwaldIxn(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
RealOpenMM** atomParameters, int** exclusions,
RealOpenMM* fixedParameters, std::vector<OpenMM::RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const;
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy, bool includeDirect, bool includeReciprocal) const;
};
// ---------------------------------------------------------------------------------------
......
platforms/reference/tests/TestReferenceCustomIntegrator.cpp
View file @ 8ecf9e35
......@@ -510,6 +510,107 @@ void testPerDofVariables() {
}
}
/**
* Test evaluating force groups separately.
*/
void testForceGroups() {
ReferencePlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
CustomIntegrator integrator(0.01);
integrator.addPerDofVariable("outf", 0);
integrator.addPerDofVariable("outf1", 0);
integrator.addPerDofVariable("outf2", 0);
integrator.addComputePerDof("outf", "f");
integrator.addComputePerDof("outf1", "f1");
integrator.addComputePerDof("outf2", "f2");
HarmonicBondForce* bonds = new HarmonicBondForce();
bonds->addBond(0, 1, 1.5, 1.1);
bonds->setForceGroup(1);
system.addForce(bonds);
NonbondedForce* nb = new NonbondedForce();
nb->addParticle(0.2, 1, 0);
nb->addParticle(0.2, 1, 0);
nb->setForceGroup(2);
system.addForce(nb);
Context context(system, integrator, platform);
vector<Vec3> positions(2);
positions[0] = Vec3(-1, 0, 0);
positions[1] = Vec3(1, 0, 0);
context.setPositions(positions);
// See if the various forces are computed correctly.
integrator.step(1);
vector<Vec3> f, f1, f2;
integrator.getPerDofVariable(0, f);
integrator.getPerDofVariable(1, f1);
integrator.getPerDofVariable(2, f2);
ASSERT_EQUAL_VEC(Vec3(1.1*0.5, 0, 0), f1[0], 1e-5);
ASSERT_EQUAL_VEC(Vec3(-1.1*0.5, 0, 0), f1[1], 1e-5);
ASSERT_EQUAL_VEC(Vec3(-138.935456*0.2*0.2/4.0, 0, 0), f2[0], 1e-5);
ASSERT_EQUAL_VEC(Vec3(138.935456*0.2*0.2/4.0, 0, 0), f2[1], 1e-5);
ASSERT_EQUAL_VEC(f1[0]+f2[0], f[0], 1e-5);
ASSERT_EQUAL_VEC(f1[1]+f2[1], f[1], 1e-5);
}
/**
* Test a multiple time step r-RESPA integrator.
*/
void testRespa() {
const int numParticles = 8;
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(4, 0, 0), Vec3(0, 4, 0), Vec3(0, 0, 4));
CustomIntegrator integrator(0.002);
integrator.addComputePerDof("v", "v+0.5*dt*f1/m");
for (int i = 0; i < 2; i++) {
integrator.addComputePerDof("v", "v+0.5*(dt/2)*f0/m");
integrator.addComputePerDof("x", "x+(dt/2)*v");
integrator.addComputePerDof("v", "v+0.5*(dt/2)*f0/m");
}
integrator.addComputePerDof("v", "v+0.5*dt*f1/m");
HarmonicBondForce* bonds = new HarmonicBondForce();
for (int i = 0; i < numParticles-2; i++)
bonds->addBond(i, i+1, 1.0, 0.5);
system.addForce(bonds);
NonbondedForce* nb = new NonbondedForce();
nb->setCutoffDistance(2.0);
nb->setNonbondedMethod(NonbondedForce::Ewald);
for (int i = 0; i < numParticles; ++i) {
system.addParticle(i%2 == 0 ? 5.0 : 10.0);
nb->addParticle((i%2 == 0 ? 0.2 : -0.2), 0.5, 5.0);
}
nb->setForceGroup(1);
nb->setReciprocalSpaceForceGroup(0);
system.addForce(nb);
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3(i/2, (i+1)/2, 0);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
// Simulate it and monitor energy conservations.
double initialEnergy = 0.0;
for (int i = 0; i < 1000; ++i) {
State state = context.getState(State::Energy);
double energy = state.getKineticEnergy()+state.getPotentialEnergy();
if (i == 1)
initialEnergy = energy;
else if (i > 1)
ASSERT_EQUAL_TOL(initialEnergy, energy, 0.05);
integrator.step(2);
}
}
int main() {
try {
testSingleBond();
......@@ -521,6 +622,8 @@ int main() {
testParameter();
testRandomDistributions();
testPerDofVariables();
testForceGroups();
testRespa();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
......
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h
View file @ 8ecf9e35
......@@ -53,7 +53,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaHarmonicAngleForceImpl.h
View file @ 8ecf9e35
......@@ -56,7 +56,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaHarmonicBondForceImpl.h
View file @ 8ecf9e35
......@@ -57,7 +57,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaHarmonicInPlaneAngleForceImpl.h
View file @ 8ecf9e35
......@@ -56,7 +56,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h
View file @ 8ecf9e35
......@@ -55,7 +55,7 @@ public:
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
......
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