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Commit 50f8b9fa authored by Mark Friedrichs's avatar Mark Friedrichs
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Added TestReferenceGBVISoftcoreForce and repaired TestCudaGBVISoftcoreForce 

Removed print cruft
parent 917a39c0
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Showing with 570 additions and 935 deletions
plugins/freeEnergy/openmmapi/src/GBVISoftcoreForceImpl.cpp
View file @ 50f8b9fa
...@@ -76,7 +76,7 @@ void GBVISoftcoreForceImpl::initialize(ContextImpl& context) { ...@@ -76,7 +76,7 @@ void GBVISoftcoreForceImpl::initialize(ContextImpl& context) {
std::vector<double> bondLengths; std::vector<double> bondLengths;
bondLengths.resize( numberOfBonds ); bondLengths.resize( numberOfBonds );
double maxBond = -1.0; //double maxBond = -1.0;
for (int i = 0; i < numberOfBonds; i++) { for (int i = 0; i < numberOfBonds; i++) {
int particle1, particle2; int particle1, particle2;
double bondLength; double bondLength;
...@@ -93,7 +93,7 @@ double maxBond = -1.0; ...@@ -93,7 +93,7 @@ double maxBond = -1.0;
msg << particle2; msg << particle2;
throw OpenMMException(msg.str()); throw OpenMMException(msg.str());
} }
if( maxBond < bondLength ) maxBond = bondLength; //if( maxBond < bondLength ) maxBond = bondLength;
if (bondLength < 0.0 ) { if (bondLength < 0.0 ) {
std::stringstream msg; std::stringstream msg;
msg << "GBVISoftcoreForce: negative bondlength: "; msg << "GBVISoftcoreForce: negative bondlength: ";
...@@ -105,7 +105,7 @@ if( maxBond < bondLength ) maxBond = bondLength; ...@@ -105,7 +105,7 @@ if( maxBond < bondLength ) maxBond = bondLength;
bondLengths[i] = bondLength; bondLengths[i] = bondLength;
} }
fprintf( stderr, "%s MaxBond=%14.6e\n", methodName.c_str(), maxBond ); //fprintf( stderr, "%s MaxBond=%14.6e\n", methodName.c_str(), maxBond );
vector<double> scaledRadii; vector<double> scaledRadii;
scaledRadii.resize(numberOfParticles); scaledRadii.resize(numberOfParticles);
......
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateCDLJObcGbsaSoftcoreForces1.cu
View file @ 50f8b9fa
...@@ -60,7 +60,7 @@ void SetCalculateCDLJObcGbsaSoftcoreGpu1Sim( gpuContext gpu ) ...@@ -60,7 +60,7 @@ void SetCalculateCDLJObcGbsaSoftcoreGpu1Sim( gpuContext gpu )
{ {
cudaError_t status; cudaError_t status;
(void) fprintf( stderr, "SetCalculateCDLJObcGbsaSoftcoreGpu1Sim gpu=%p cSim=%p sizeof=%u\n", gpu, &gpu->sim, sizeof(cudaGmxSimulation) ); fflush( stderr ); //(void) fprintf( stderr, "SetCalculateCDLJObcGbsaSoftcoreGpu1Sim gpu=%p cSim=%p sizeof=%u\n", gpu, &gpu->sim, sizeof(cudaGmxSimulation) ); fflush( stderr );
status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation)); status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation));
RTERROR(status, "cudaMemcpyToSymbol: SetCalculateCDLJObcGbsaSoftcoreGpu1Sim copy to cSim failed"); RTERROR(status, "cudaMemcpyToSymbol: SetCalculateCDLJObcGbsaSoftcoreGpu1Sim copy to cSim failed");
...@@ -69,7 +69,7 @@ void SetCalculateCDLJObcGbsaSoftcoreGpu1Sim( gpuContext gpu ) ...@@ -69,7 +69,7 @@ void SetCalculateCDLJObcGbsaSoftcoreGpu1Sim( gpuContext gpu )
void SetCalculateCDLJObcGbsaSoftcoreSupplementary1Sim( float* gpuParticleSoftCoreLJLambda) void SetCalculateCDLJObcGbsaSoftcoreSupplementary1Sim( float* gpuParticleSoftCoreLJLambda)
{ {
cudaError_t status; cudaError_t status;
(void) fprintf( stderr, "SetCalculateCDLJObcGbsaSoftcoreSupplementary1Sim\n" ); //(void) fprintf( stderr, "SetCalculateCDLJObcGbsaSoftcoreSupplementary1Sim\n" );
struct cudaFreeEnergySimulation feSim; struct cudaFreeEnergySimulation feSim;
feSim.pParticleSoftCoreLJLambda = gpuParticleSoftCoreLJLambda; feSim.pParticleSoftCoreLJLambda = gpuParticleSoftCoreLJLambda;
......
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateGBVISoftcoreBornSum.cu
View file @ 50f8b9fa
...@@ -47,7 +47,7 @@ void SetCalculateGBVISoftcoreBornSumGpuSim(gpuContext gpu) ...@@ -47,7 +47,7 @@ void SetCalculateGBVISoftcoreBornSumGpuSim(gpuContext gpu)
cudaError_t status; cudaError_t status;
status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation)); status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation));
RTERROR(status, "cudaMemcpyToSymbol: SetCalculateGBVISoftcoreBornSumGpuSim copy to cSim failed"); RTERROR(status, "cudaMemcpyToSymbol: SetCalculateGBVISoftcoreBornSumGpuSim copy to cSim failed");
(void) fprintf( stderr, "SetCalculateGBVISoftcoreBornSumGpuSim\n" ); //(void) fprintf( stderr, "SetCalculateGBVISoftcoreBornSumGpuSim\n" );
} }
void GetCalculateGBVISoftcoreBornSumSim(gpuContext gpu) void GetCalculateGBVISoftcoreBornSumSim(gpuContext gpu)
...@@ -66,8 +66,8 @@ void SetCalculateGBVISoftcoreSupplementarySim( GpuGBVISoftcore* gpuGBVISoftcore ...@@ -66,8 +66,8 @@ void SetCalculateGBVISoftcoreSupplementarySim( GpuGBVISoftcore* gpuGBVISoftcore
status = cudaMemcpyToSymbol(gbviSimDev, &gbviSim, sizeof(cudaFreeEnergySimulationGBVI)); status = cudaMemcpyToSymbol(gbviSimDev, &gbviSim, sizeof(cudaFreeEnergySimulationGBVI));
RTERROR(status, "cudaMemcpyToSymbol: SetCalculateGBVISoftcoreSupplementarySim"); RTERROR(status, "cudaMemcpyToSymbol: SetCalculateGBVISoftcoreSupplementarySim");
(void) fprintf( stderr, "SetCalculateGBVISoftcoreSupplementarySim %14.6e %14.6e swDerv=%p\n", //(void) fprintf( stderr, "SetCalculateGBVISoftcoreSupplementarySim %14.6e %14.6e swDerv=%p\n",
gbviSim.quinticLowerLimitFactor, gbviSim.quinticUpperLimit, gbviSim.pSwitchDerivative ); // gbviSim.quinticLowerLimitFactor, gbviSim.quinticUpperLimit, gbviSim.pSwitchDerivative );
} }
// create, initialize and enter BornRadiusScaleFactors values (used to scale contribution of atoms to Born sum of other atoms) // create, initialize and enter BornRadiusScaleFactors values (used to scale contribution of atoms to Born sum of other atoms)
...@@ -123,7 +123,7 @@ GpuGBVISoftcore* gpuSetGBVISoftcoreParameters(gpuContext gpu, float innerDielect ...@@ -123,7 +123,7 @@ GpuGBVISoftcore* gpuSetGBVISoftcoreParameters(gpuContext gpu, float innerDielect
} }
#undef DUMP_PARAMETERS #undef DUMP_PARAMETERS
#define DUMP_PARAMETERS 1 #define DUMP_PARAMETERS 0
#if (DUMP_PARAMETERS == 1) #if (DUMP_PARAMETERS == 1)
(void) fprintf( stderr,"GBVI softcore param %u %u sclMeth=%d LwFct=%8.3f UpLmt=[%12.5e (nm) %12.5e]\nR scaledR gamma*tau= bornRadiusScaleFactor \n", (void) fprintf( stderr,"GBVI softcore param %u %u sclMeth=%d LwFct=%8.3f UpLmt=[%12.5e (nm) %12.5e]\nR scaledR gamma*tau= bornRadiusScaleFactor \n",
bornRadiusScaleFactors.size(), gpu->sim.paddedNumberOfAtoms, bornRadiusScaleFactors.size(), gpu->sim.paddedNumberOfAtoms,
......
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateLocalSoftcoreForces.cu
View file @ 50f8b9fa
...@@ -101,7 +101,7 @@ static __constant__ cudaFreeEnergySimulationNonbonded14 feSim; ...@@ -101,7 +101,7 @@ static __constant__ cudaFreeEnergySimulationNonbonded14 feSim;
extern "C" extern "C"
void SetCalculateLocalSoftcoreGpuSim(gpuContext gpu) void SetCalculateLocalSoftcoreGpuSim(gpuContext gpu)
{ {
(void) fprintf( stderr, "SetCalculateLocalSoftcoreForcesSim called\n" ); //(void) fprintf( stderr, "SetCalculateLocalSoftcoreForcesSim called\n" );
cudaError_t status; cudaError_t status;
status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation)); status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation));
RTERROR(status, "cudaMemcpyToSymbol: SetCalculateLocalSoftcoreForcesSim copy to cSim failed"); RTERROR(status, "cudaMemcpyToSymbol: SetCalculateLocalSoftcoreForcesSim copy to cSim failed");
...@@ -112,7 +112,7 @@ static void SetCalculateLocalSoftcoreSim( GpuLJ14Softcore* gpuLJ14Softcore) ...@@ -112,7 +112,7 @@ static void SetCalculateLocalSoftcoreSim( GpuLJ14Softcore* gpuLJ14Softcore)
{ {
cudaError_t status; cudaError_t status;
(void) fprintf( stderr, "SetCalculateLocalSoftcoreSim called\n" ); //(void) fprintf( stderr, "SetCalculateLocalSoftcoreSim called\n" );
status = cudaMemcpyToSymbol(feSim, &gpuLJ14Softcore->feSim, sizeof(cudaFreeEnergySimulationNonbonded14)); status = cudaMemcpyToSymbol(feSim, &gpuLJ14Softcore->feSim, sizeof(cudaFreeEnergySimulationNonbonded14));
RTERROR(status, "cudaMemcpyToSymbol: SetCalculateLocalSoftcoreSim copy to cSim failed"); RTERROR(status, "cudaMemcpyToSymbol: SetCalculateLocalSoftcoreSim copy to cSim failed");
} }
......
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateNonbondedSoftcore.cu
View file @ 50f8b9fa
...@@ -47,7 +47,7 @@ void SetCalculateCDLJSoftcoreGpuSim( gpuContext gpu ) ...@@ -47,7 +47,7 @@ void SetCalculateCDLJSoftcoreGpuSim( gpuContext gpu )
status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation)); status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation));
RTERROR(status, "cudaMemcpyToSymbol: SetSim copy to cSim failed"); RTERROR(status, "cudaMemcpyToSymbol: SetSim copy to cSim failed");
(void) fprintf( stderr, "SetCalculateCDLJSoftcoreGpuSim gpu=%p cSim=%p sizeof=%u\n", gpu, &gpu->sim, sizeof(cudaGmxSimulation) ); fflush( stderr ); //(void) fprintf( stderr, "SetCalculateCDLJSoftcoreGpuSim gpu=%p cSim=%p sizeof=%u\n", gpu, &gpu->sim, sizeof(cudaGmxSimulation) ); fflush( stderr );
} }
void SetCalculateCDLJSoftcoreSupplementarySim( float* gpuParticleSoftCoreLJLambda) void SetCalculateCDLJSoftcoreSupplementarySim( float* gpuParticleSoftCoreLJLambda)
...@@ -57,7 +57,7 @@ void SetCalculateCDLJSoftcoreSupplementarySim( float* gpuParticleSoftCoreLJLambd ...@@ -57,7 +57,7 @@ void SetCalculateCDLJSoftcoreSupplementarySim( float* gpuParticleSoftCoreLJLambd
status = cudaMemcpyToSymbol(feSimDev, &feSim, sizeof(cudaFreeEnergySimulationNonBonded)); status = cudaMemcpyToSymbol(feSimDev, &feSim, sizeof(cudaFreeEnergySimulationNonBonded));
RTERROR(status, "cudaMemcpyToSymbol: SetCalculateCDLJSoftcoreSupplementarySim"); RTERROR(status, "cudaMemcpyToSymbol: SetCalculateCDLJSoftcoreSupplementarySim");
(void) fprintf( stderr, "SetCalculateCDLJSoftcoreSupplementarySim\n" ); //(void) fprintf( stderr, "SetCalculateCDLJSoftcoreSupplementarySim\n" );
} }
void GetCalculateCDLJSoftcoreForcesSim(float* gpuParticleSoftCoreLJLambda) void GetCalculateCDLJSoftcoreForcesSim(float* gpuParticleSoftCoreLJLambda)
...@@ -126,7 +126,7 @@ GpuNonbondedSoftcore* gpuSetNonbondedSoftcoreParameters(gpuContext gpu, float ep ...@@ -126,7 +126,7 @@ GpuNonbondedSoftcore* gpuSetNonbondedSoftcoreParameters(gpuContext gpu, float ep
} }
#undef DUMP_PARAMETERS #undef DUMP_PARAMETERS
#define DUMP_PARAMETERS 1 #define DUMP_PARAMETERS 0
#if (DUMP_PARAMETERS == 1) #if (DUMP_PARAMETERS == 1)
(void) fprintf( stderr,"gpuSetNonbondedSoftcoreParameters: %5u epsfac=%14.7e method=%d\n", numberOfParticles, gpu->sim.paddedNumberOfAtoms, epsfac, method ); (void) fprintf( stderr,"gpuSetNonbondedSoftcoreParameters: %5u epsfac=%14.7e method=%d\n", numberOfParticles, gpu->sim.paddedNumberOfAtoms, epsfac, method );
int maxPrint = 31; int maxPrint = 31;
......
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateObcGbsaSoftcoreBornSum.cu
View file @ 50f8b9fa
...@@ -65,7 +65,7 @@ void SetCalculateObcGbsaSoftcoreNonPolarScalingFactorsSim( float* nonPolarScalin ...@@ -65,7 +65,7 @@ void SetCalculateObcGbsaSoftcoreNonPolarScalingFactorsSim( float* nonPolarScalin
status = cudaMemcpyToSymbol(gbsaSimDev, &gbsaSim, sizeof(cudaFreeEnergySimulationObcGbsaSoftcore)); status = cudaMemcpyToSymbol(gbsaSimDev, &gbsaSim, sizeof(cudaFreeEnergySimulationObcGbsaSoftcore));
RTERROR(status, "cudaMemcpyToSymbol: SetCalculateObcGbsaSoftcoreNonPolarScalingFactorsSim"); RTERROR(status, "cudaMemcpyToSymbol: SetCalculateObcGbsaSoftcoreNonPolarScalingFactorsSim");
(void) fprintf( stderr, "In SetCalculateObcGbsaSoftcoreNonPolarScalingFactorsSim\n" ); //(void) fprintf( stderr, "In SetCalculateObcGbsaSoftcoreNonPolarScalingFactorsSim\n" );
} }
void GetCalculateObcGbsaSoftcoreBornSumSim(gpuContext gpu) void GetCalculateObcGbsaSoftcoreBornSumSim(gpuContext gpu)
......
plugins/freeEnergy/platforms/cuda/tests/TestCudaGBVISoftcoreForce.cpp
View file @ 50f8b9fa
...@@ -58,7 +58,7 @@ using namespace std; ...@@ -58,7 +58,7 @@ using namespace std;
const double TOL = 1e-5; const double TOL = 1e-5;
#define PRINT_ON 1 #define PRINT_ON 0
int compareForcesOfTwoStates( int numParticles, State& state1, State& state2, double relativeTolerance, double absoluteTolerance ) { int compareForcesOfTwoStates( int numParticles, State& state1, State& state2, double relativeTolerance, double absoluteTolerance ) {
...@@ -86,7 +86,24 @@ int compareForcesOfTwoStates( int numParticles, State& state1, State& state2, do ...@@ -86,7 +86,24 @@ int compareForcesOfTwoStates( int numParticles, State& state1, State& state2, do
} }
void testSingleParticle() { void testSingleParticle() {
#if 1
CudaPlatform platform; CudaPlatform platform;
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#else
ReferencePlatform platform;
ReferenceFreeEnergyKernelFactory* referenceFactoryT = new ReferenceFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactoryT);
#endif
System system; System system;
system.addParticle(2.0); system.addParticle(2.0);
LangevinIntegrator integrator(0, 0.1, 0.01); LangevinIntegrator integrator(0, 0.1, 0.01);
...@@ -99,6 +116,11 @@ void testSingleParticle() { ...@@ -99,6 +116,11 @@ void testSingleParticle() {
forceField->addParticle(charge, radius, gamma); forceField->addParticle(charge, radius, gamma);
system.addForce(forceField); system.addForce(forceField);
NonbondedSoftcoreForce* nonbonded = new NonbondedSoftcoreForce();
nonbonded->setNonbondedMethod(NonbondedSoftcoreForce::NoCutoff);
nonbonded->addParticle( charge, 1.0, 0.0);
system.addForce(nonbonded);
Context context(system, integrator, platform); Context context(system, integrator, platform);
vector<Vec3> positions(1); vector<Vec3> positions(1);
positions[0] = Vec3(0, 0, 0); positions[0] = Vec3(0, 0, 0);
...@@ -110,7 +132,7 @@ void testSingleParticle() { ...@@ -110,7 +132,7 @@ void testSingleParticle() {
double tau = (1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric()); double tau = (1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric());
double bornEnergy = (-charge*charge/(8*PI_M*eps0))*tau/bornRadius; double bornEnergy = (-charge*charge/(8*PI_M*eps0))*tau/bornRadius;
double nonpolarEnergy = -0.1*CAL2JOULE*gamma*tau*std::pow( radius/bornRadius, 3.0); double nonpolarEnergy = -0.1*gamma*tau*std::pow( radius/bornRadius, 3.0);
double expectedE = (bornEnergy+nonpolarEnergy); double expectedE = (bornEnergy+nonpolarEnergy);
double obtainedE = state.getPotentialEnergy(); double obtainedE = state.getPotentialEnergy();
...@@ -122,79 +144,17 @@ void testSingleParticle() { ...@@ -122,79 +144,17 @@ void testSingleParticle() {
ASSERT_EQUAL_TOL((bornEnergy+nonpolarEnergy), state.getPotentialEnergy(), 0.01); ASSERT_EQUAL_TOL((bornEnergy+nonpolarEnergy), state.getPotentialEnergy(), 0.01);
} }
void testCutoffAndPeriodic() { void testEnergyEthaneSwitchingFunction( int useSwitchingFunction ) {
CudaPlatform cuda;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
LangevinIntegrator integrator(0, 0.1, 0.01);
GBVISoftcoreForce* gbsa = new GBVISoftcoreForce();
NonbondedForce* nonbonded = new NonbondedForce();
gbsa->addParticle(-1, 0.15, 1.0);
nonbonded->addParticle(-1, 1, 0);
gbsa->addParticle(1, 0.15, 1.0);
nonbonded->addParticle(1, 1, 0);
const double cutoffDistance = 3.0;
const double boxSize = 10.0;
nonbonded->setCutoffDistance(cutoffDistance);
system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
system.addForce(gbsa);
system.addForce(nonbonded);
vector<Vec3> positions(2);
positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(2, 0, 0);
// Calculate the forces for both cutoff and periodic with two different atom positions. std::string methodName = "testEnergyEthaneSwitchingFunction";
nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
Context context(system, integrator, cuda);
context.setPositions(positions);
State state1 = context.getState(State::Forces);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
context.reinitialize();
context.setPositions(positions);
State state2 = context.getState(State::Forces);
positions[1][0]+= boxSize;
nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
context.reinitialize();
context.setPositions(positions);
State state3 = context.getState(State::Forces);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
context.reinitialize();
context.setPositions(positions);
State state4 = context.getState(State::Forces);
// All forces should be identical, exception state3 which should be zero.
#if PRINT_ON == 1
(void) fprintf( stderr, "testCutoffAndPeriodic\n" );
#endif
ASSERT_EQUAL_VEC(state1.getForces()[0], state2.getForces()[0], 0.01);
ASSERT_EQUAL_VEC(state1.getForces()[1], state2.getForces()[1], 0.01);
ASSERT_EQUAL_VEC(state1.getForces()[0], state4.getForces()[0], 0.01);
ASSERT_EQUAL_VEC(state1.getForces()[1], state4.getForces()[1], 0.01);
ASSERT_EQUAL_VEC(state3.getForces()[0], Vec3(0, 0, 0), 0.01);
ASSERT_EQUAL_VEC(state3.getForces()[1], Vec3(0, 0, 0), 0.01);
}
void testEnergyEthane() {
std::string methodName = "testEnergyEthane";
#if 0 #if 1
CudaPlatform platform; CudaPlatform platform;
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory(); CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory); platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory); platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory); platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#else #else
ReferencePlatform platform; ReferencePlatform platform;
...@@ -208,7 +168,6 @@ void testEnergyEthane() { ...@@ -208,7 +168,6 @@ void testEnergyEthane() {
ReferencePlatform referencePlatform; ReferencePlatform referencePlatform;
ReferenceFreeEnergyKernelFactory* referenceFactory = new ReferenceFreeEnergyKernelFactory(); ReferenceFreeEnergyKernelFactory* referenceFactory = new ReferenceFreeEnergyKernelFactory();
referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactory); referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactory); referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactory); referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactory);
...@@ -223,8 +182,8 @@ void testEnergyEthane() { ...@@ -223,8 +182,8 @@ void testEnergyEthane() {
double C_HBondDistance = 0.1097; double C_HBondDistance = 0.1097;
double C_CBondDistance = 0.1504; double C_CBondDistance = 0.1504;
NonbondedForce* nonbonded = new NonbondedForce(); NonbondedSoftcoreForce* nonbonded = new NonbondedSoftcoreForce();
nonbonded->setNonbondedMethod(NonbondedForce::NoCutoff); nonbonded->setNonbondedMethod(NonbondedSoftcoreForce::NoCutoff);
double C_radius, C_gamma, C_charge, H_radius, H_gamma, H_charge; double C_radius, C_gamma, C_charge, H_radius, H_gamma, H_charge;
...@@ -253,316 +212,73 @@ void testEnergyEthane() { ...@@ -253,316 +212,73 @@ void testEnergyEthane() {
// fewer bonds away from all other atoms -- is this true for H's on // fewer bonds away from all other atoms -- is this true for H's on
// difference carbons? -- should be computed in 14 ixn // difference carbons? -- should be computed in 14 ixn
int VI = 1; double bornRadiusScaleFactorsEven = 0.5;
if( VI ){ //double bornRadiusScaleFactorsEven = 1.0;
//double bornRadiusScaleFactorsOdd = 0.5;
//double bornRadiusScaleFactorsEven = 0.5; double bornRadiusScaleFactorsOdd = 1.0;
double bornRadiusScaleFactorsEven = 1.0;
//double bornRadiusScaleFactorsOdd = 0.5;
double bornRadiusScaleFactorsOdd = 1.0;
#if PRINT_ON == 1
(void) fprintf( stderr, "%s: Applying GB/VI\n", methodName.c_str() );
(void) fprintf( stderr, "C[%14.7e %14.7e %14.7e] H[%14.7e %14.7e %14.7e] scale[%.1f %.1f]\n",
C_charge, C_radius, C_gamma, H_charge, H_radius, H_gamma,
bornRadiusScaleFactorsEven, bornRadiusScaleFactorsOdd);
#endif
GBVISoftcoreForce* forceField = new GBVISoftcoreForce();
for( int i = 0; i < numParticles; i++ ){
forceField->addParticle( H_charge, H_radius, H_gamma, (i%2) ? bornRadiusScaleFactorsOdd : bornRadiusScaleFactorsEven);
nonbonded->addParticle( H_charge, H_radius, 0.0);
}
forceField->setParticleParameters( 1, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsOdd);
nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0);
forceField->setParticleParameters( 4, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsEven);
nonbonded->setParticleParameters( 4, C_charge, C_radius, 0.0);
forceField->addBond( 0, 1, C_HBondDistance );
forceField->addBond( 2, 1, C_HBondDistance );
forceField->addBond( 3, 1, C_HBondDistance );
forceField->addBond( 1, 4, C_CBondDistance );
forceField->addBond( 5, 4, C_HBondDistance );
forceField->addBond( 6, 4, C_HBondDistance );
forceField->addBond( 7, 4, C_HBondDistance );
std::vector<pair<int, int> > bonds;
std::vector<double> bondDistances;
bonds.push_back(pair<int, int>(0, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(2, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(3, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(1, 4));
bondDistances.push_back( C_CBondDistance );
bonds.push_back(pair<int, int>(5, 4));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(6, 4));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(7, 4));
bondDistances.push_back( C_HBondDistance );
nonbonded->createExceptionsFromBonds(bonds, 0.0, 0.0);
system.addForce(forceField);
} else {
#if PRINT_ON == 1 #if PRINT_ON == 1
(void) fprintf( stderr, "testEnergyEthane: Applying GBSA OBC\n" ); (void) fprintf( stderr, "%s: Applying GB/VI\n", methodName.c_str() );
#endif (void) fprintf( stderr, "C[%14.7e %14.7e %14.7e] H[%14.7e %14.7e %14.7e] scale[%.1f %.1f]\n",
GBSAOBCForce* forceField = new GBSAOBCForce(); C_charge, C_radius, C_gamma, H_charge, H_radius, H_gamma,
double H_scale = 0.85; bornRadiusScaleFactorsEven, bornRadiusScaleFactorsOdd);
double C_scale = 0.72;
for( int i = 0; i < numParticles; i++ ){
forceField->addParticle( H_charge, H_radius, H_scale );
nonbonded->addParticle( H_charge, 1, 0);
}
forceField->setParticleParameters(1, C_charge, C_radius, C_scale);
forceField->setParticleParameters(4, C_charge, C_radius, C_scale);
nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0);
nonbonded->setParticleParameters( 4, C_charge, C_radius, 0.0);
system.addForce(forceField);
}
system.addForce(nonbonded);
Context referenceContext(system, integrator, referencePlatform);
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
positions[0] = Vec3(0.5480, 1.7661, 0.0000);
positions[1] = Vec3(0.7286, 0.8978, 0.6468);
positions[2] = Vec3(0.4974, 0.0000, 0.0588);
positions[3] = Vec3(0.0000, 0.9459, 1.4666);
positions[4] = Vec3(2.1421, 0.8746, 1.1615);
positions[5] = Vec3(2.3239, 0.0050, 1.8065);
positions[6] = Vec3(2.8705, 0.8295, 0.3416);
positions[7] = Vec3(2.3722, 1.7711, 1.7518);
context.setPositions(positions);
referenceContext.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
State referenceState = referenceContext.getState(State::Forces | State::Energy);
#if PRINT_ON == 1
(void) fprintf( stderr, "cudaE=%14.7e refE=%14.7e\n", state.getPotentialEnergy(), referenceState.getPotentialEnergy() );
#endif
// Take a small step in the direction of the energy gradient.
if( compareForcesOfTwoStates( numParticles, state, referenceState, 0.001, 0.001 ) ){
ASSERT_EQUAL_TOL(0.0, 1.0, 0.01)
}
double norm = 0.0;
double forceSum[3] = { 0.0, 0.0, 0.0 };
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
forceSum[0] += f[0];
forceSum[1] += f[1];
forceSum[2] += f[2];
}
norm = std::sqrt(norm);
#if PRINT_ON == 1
(void) fprintf( stderr, "Fsum [%14.7e %14.7e %14.7e] norm=%14.7e\n", forceSum[0], forceSum[1], forceSum[2], norm );
#endif
const double delta = 1e-3;
double step = delta/norm;
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
State state2 = context.getState(State::Energy);
double diff = (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta;
double off = fabs( diff - norm );
#if PRINT_ON == 1
(void) fprintf( stderr, "X Energies %.8e %.8e norms[%14.7e %14.7e] deltaNorms=%14.7e delta=%.2e\n",
state.getPotentialEnergy(), state2.getPotentialEnergy(), diff, norm, off, delta );
#endif
// See whether the potential energy changed by the expected amount.
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta, 0.01)
}
void testEnergyEthaneSwitchingFunction() {
std::string methodName = "testEnergyEthaneSwitchingFunction";
#if 0
CudaPlatform platform;
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#else
ReferencePlatform platform;
ReferenceFreeEnergyKernelFactory* referenceFactoryT = new ReferenceFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactoryT);
#endif #endif
ReferencePlatform referencePlatform; GBVISoftcoreForce* forceField = new GBVISoftcoreForce();
ReferenceFreeEnergyKernelFactory* referenceFactory = new ReferenceFreeEnergyKernelFactory();
referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactory);
System system;
const int numParticles = 9;
for( int i = 0; i < numParticles; i++ ){ for( int i = 0; i < numParticles; i++ ){
system.addParticle(1.0); forceField->addParticle( H_charge, H_radius, H_gamma, (i%2) ? bornRadiusScaleFactorsOdd : bornRadiusScaleFactorsEven);
nonbonded->addParticle( H_charge, H_radius, 0.0);
} }
LangevinIntegrator integrator(0, 0.1, 0.01);
double C_HBondDistance = 0.1097; forceField->setParticleParameters( 1, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsOdd);
double C_CBondDistance = 0.1504; nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0);
NonbondedSoftcoreForce* nonbonded = new NonbondedSoftcoreForce(); forceField->setParticleParameters( 4, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsEven);
nonbonded->setNonbondedMethod(NonbondedSoftcoreForce::NoCutoff); nonbonded->setParticleParameters( 4, C_charge, C_radius, 0.0);
double C_radius, C_gamma, C_charge, H_radius, H_gamma, H_charge; // forceField->setParticleParameters( 8, C_charge, (C_radius+0.5), C_gamma, bornRadiusScaleFactorsEven);
// nonbonded->setParticleParameters( 8, C_charge, C_radius, 0.0);
int AM1_BCC = 1; if( useSwitchingFunction ){
H_charge = -0.053; forceField->setBornRadiusScalingMethod( GBVISoftcoreForce::QuinticSpline );
C_charge = -3.0*H_charge;
if( AM1_BCC ){
C_radius = 0.180;
//C_radius = 0.360;
C_gamma = -0.2863;
C_gamma = 1.0;
H_radius = 0.125;
//H_radius = 0.25;
H_gamma = 0.2437;
H_gamma = 1.0;
//H_charge = C_charge = 0.0;
//H_gamma = C_gamma = 0.0;
} else { } else {
C_radius = 0.215; forceField->setBornRadiusScalingMethod( GBVISoftcoreForce::NoScaling );
C_gamma = -1.1087;
H_radius = 0.150;
H_gamma = 0.1237;
} }
// for ethane all Coulomb forces are excluded since all atoms 3 or forceField->addBond( 0, 1, C_HBondDistance );
// fewer bonds away from all other atoms -- is this true for H's on forceField->addBond( 2, 1, C_HBondDistance );
// difference carbons? -- should be computed in 14 ixn forceField->addBond( 3, 1, C_HBondDistance );
forceField->addBond( 1, 4, C_CBondDistance );
int VI = 1; forceField->addBond( 5, 4, C_HBondDistance );
if( VI ){ forceField->addBond( 6, 4, C_HBondDistance );
forceField->addBond( 7, 4, C_HBondDistance );
//double bornRadiusScaleFactorsEven = 0.5;
double bornRadiusScaleFactorsEven = 1.0;
//double bornRadiusScaleFactorsOdd = 0.5;
double bornRadiusScaleFactorsOdd = 1.0;
#if PRINT_ON == 1
(void) fprintf( stderr, "%s: Applying GB/VI\n", methodName.c_str() );
(void) fprintf( stderr, "C[%14.7e %14.7e %14.7e] H[%14.7e %14.7e %14.7e] scale[%.1f %.1f]\n",
C_charge, C_radius, C_gamma, H_charge, H_radius, H_gamma,
bornRadiusScaleFactorsEven, bornRadiusScaleFactorsOdd);
#endif
GBVISoftcoreForce* forceField = new GBVISoftcoreForce(); std::vector<pair<int, int> > bonds;
for( int i = 0; i < numParticles; i++ ){ std::vector<double> bondDistances;
forceField->addParticle( H_charge, H_radius, H_gamma, (i%2) ? bornRadiusScaleFactorsOdd : bornRadiusScaleFactorsEven);
nonbonded->addParticle( H_charge, H_radius, 0.0);
}
forceField->setParticleParameters( 1, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsOdd);
nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0);
forceField->setParticleParameters( 4, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsEven); bonds.push_back(pair<int, int>(0, 1));
nonbonded->setParticleParameters( 4, C_charge, C_radius, 0.0); bondDistances.push_back( C_HBondDistance );
forceField->setParticleParameters( 8, C_charge, (C_radius+0.5), C_gamma, bornRadiusScaleFactorsEven); bonds.push_back(pair<int, int>(2, 1));
nonbonded->setParticleParameters( 8, C_charge, C_radius, 0.0); bondDistances.push_back( C_HBondDistance );
forceField->setBornRadiusScalingMethod( GBVISoftcoreForce::NoScaling );
// forceField->setBornRadiusScalingMethod( GBVISoftcoreForce::QuinticSpline );
forceField->addBond( 0, 1, C_HBondDistance ); bonds.push_back(pair<int, int>(3, 1));
forceField->addBond( 2, 1, C_HBondDistance ); bondDistances.push_back( C_HBondDistance );
forceField->addBond( 3, 1, C_HBondDistance );
forceField->addBond( 1, 4, C_CBondDistance );
forceField->addBond( 5, 4, C_HBondDistance );
forceField->addBond( 6, 4, C_HBondDistance );
forceField->addBond( 7, 4, C_HBondDistance );
std::vector<pair<int, int> > bonds;
std::vector<double> bondDistances;
bonds.push_back(pair<int, int>(0, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(2, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(3, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(1, 4));
bondDistances.push_back( C_CBondDistance );
bonds.push_back(pair<int, int>(5, 4));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(6, 4));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(7, 4));
bondDistances.push_back( C_HBondDistance );
nonbonded->createExceptionsFromBonds(bonds, 0.0, 0.0);
system.addForce(forceField); bonds.push_back(pair<int, int>(1, 4));
bondDistances.push_back( C_CBondDistance );
} else { bonds.push_back(pair<int, int>(5, 4));
bondDistances.push_back( C_HBondDistance );
#if PRINT_ON == 1 bonds.push_back(pair<int, int>(6, 4));
(void) fprintf( stderr, "testEnergyEthane: Applying GBSA OBC\n" ); bondDistances.push_back( C_HBondDistance );
#endif
GBSAOBCForce* forceField = new GBSAOBCForce();
double H_scale = 0.85;
double C_scale = 0.72;
for( int i = 0; i < numParticles; i++ ){
forceField->addParticle( H_charge, H_radius, H_scale );
nonbonded->addParticle( H_charge, 1, 0);
}
forceField->setParticleParameters(1, C_charge, C_radius, C_scale); bonds.push_back(pair<int, int>(7, 4));
forceField->setParticleParameters(4, C_charge, C_radius, C_scale); bondDistances.push_back( C_HBondDistance );
nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0); nonbonded->createExceptionsFromBonds(bonds, 0.0, 0.0);
nonbonded->setParticleParameters( 4, C_charge, C_radius, 0.0);
system.addForce(forceField); system.addForce(forceField);
}
system.addForce(nonbonded); system.addForce(nonbonded);
...@@ -579,7 +295,7 @@ void testEnergyEthaneSwitchingFunction() { ...@@ -579,7 +295,7 @@ void testEnergyEthaneSwitchingFunction() {
positions[6] = Vec3(2.8705, 0.8295, 0.3416); positions[6] = Vec3(2.8705, 0.8295, 0.3416);
positions[7] = Vec3(2.3722, 1.7711, 1.7518); positions[7] = Vec3(2.3722, 1.7711, 1.7518);
positions[8] = Vec3(2.1421, 0.8746, 2.1615); //positions[8] = Vec3(2.1421, 0.8746, 2.1615);
vector<Vec3> originalPositions(numParticles); vector<Vec3> originalPositions(numParticles);
for( int ii = 0; ii < numParticles; ii++ ){ for( int ii = 0; ii < numParticles; ii++ ){
...@@ -588,7 +304,7 @@ void testEnergyEthaneSwitchingFunction() { ...@@ -588,7 +304,7 @@ void testEnergyEthaneSwitchingFunction() {
originalPositions[ii][2] = positions[ii][2]; originalPositions[ii][2] = positions[ii][2];
} }
int tries = 7; int tries = 1;
double positionIncrement = 0.15; double positionIncrement = 0.15;
for( int ii = 0; ii < tries; ii++ ){ for( int ii = 0; ii < tries; ii++ ){
...@@ -653,8 +369,8 @@ void testEnergyEthaneSwitchingFunction() { ...@@ -653,8 +369,8 @@ void testEnergyEthaneSwitchingFunction() {
positions[jj][2] = originalPositions[jj][2]; positions[jj][2] = originalPositions[jj][2];
} }
positions[8][2] -= static_cast<double>(ii+1)*0.1; // positions[8][2] -= static_cast<double>(ii+1)*0.1;
positions[8][2] -= 0.001; // positions[8][2] -= 0.001;
(void) fprintf( stderr, "r48=%14.6e r28=%14.6e r24=%14.6e\n", positions[8][2]-positions[4][2], positions[8][2], positions[4][2] ); (void) fprintf( stderr, "r48=%14.6e r28=%14.6e r24=%14.6e\n", positions[8][2]-positions[4][2], positions[8][2], positions[4][2] );
} }
#if 0 #if 0
...@@ -684,565 +400,11 @@ void testEnergyEthaneSwitchingFunction() { ...@@ -684,565 +400,11 @@ void testEnergyEthaneSwitchingFunction() {
} }
} }
void testTwoParticleEnergyEthaneSwitchingFunction() {
std::string methodName = "testTwoParticleEnergyEthaneSwitchingFunction";
#if 0
CudaPlatform platform;
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#else
ReferencePlatform platform;
ReferenceFreeEnergyKernelFactory* referenceFactoryT = new ReferenceFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactoryT);
#endif
ReferencePlatform referencePlatform;
ReferenceFreeEnergyKernelFactory* referenceFactory = new ReferenceFreeEnergyKernelFactory();
referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactory);
System system;
const int numParticles = 3;
for( int i = 0; i < numParticles; i++ ){
system.addParticle(1.0);
}
LangevinIntegrator integrator(0, 0.1, 0.01);
double C_HBondDistance = 0.1097;
double C_CBondDistance = 0.1504;
NonbondedForce* nonbonded = new NonbondedForce();
nonbonded->setNonbondedMethod(NonbondedForce::NoCutoff);
double C_radius, C_gamma, C_charge, H_radius, H_gamma, H_charge;
int AM1_BCC = 1;
H_charge = -0.053;
C_charge = -3.0*H_charge;
if( AM1_BCC ){
C_radius = 0.180;
//C_radius = 0.360;
C_gamma = -0.2863;
C_gamma = 1.0;
H_radius = 0.125;
//H_radius = 0.25;
H_gamma = 0.2437;
H_gamma = 1.0;
//H_charge = C_charge = 0.0;
//H_gamma = C_gamma = 0.0;
} else {
C_radius = 0.215;
C_gamma = -1.1087;
H_radius = 0.150;
H_gamma = 0.1237;
}
// for ethane all Coulomb forces are excluded since all atoms 3 or
// fewer bonds away from all other atoms -- is this true for H's on
// difference carbons? -- should be computed in 14 ixn
int VI = 1;
if( VI ){
//double bornRadiusScaleFactorsEven = 0.5;
double bornRadiusScaleFactorsEven = 1.0;
//double bornRadiusScaleFactorsOdd = 0.5;
double bornRadiusScaleFactorsOdd = 1.0;
#if PRINT_ON == 1
(void) fprintf( stderr, "%s: Applying GB/VI\n", methodName.c_str() );
(void) fprintf( stderr, "C[%14.7e %14.7e %14.7e] H[%14.7e %14.7e %14.7e] scale[%.1f %.1f]\n",
C_charge, C_radius, C_gamma, H_charge, H_radius, H_gamma,
bornRadiusScaleFactorsEven, bornRadiusScaleFactorsOdd);
#endif
GBVISoftcoreForce* forceField = new GBVISoftcoreForce();
for( int i = 0; i < numParticles; i++ ){
forceField->addParticle( H_charge, H_radius, H_gamma, (i%2) ? bornRadiusScaleFactorsOdd : bornRadiusScaleFactorsEven);
nonbonded->addParticle( H_charge, H_radius, 0.0);
}
forceField->setParticleParameters( 0, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsOdd);
nonbonded->setParticleParameters( 0, C_charge, C_radius, 0.0);
forceField->setParticleParameters( 1, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsOdd);
nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0);
forceField->setParticleParameters( 2, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsOdd);
nonbonded->setParticleParameters( 2, C_charge, C_radius, 0.0);
system.addForce(forceField);
} else {
#if PRINT_ON == 1
(void) fprintf( stderr, "testEnergyEthane: Applying GBSA OBC\n" );
#endif
GBSAOBCForce* forceField = new GBSAOBCForce();
double H_scale = 0.85;
double C_scale = 0.72;
for( int i = 0; i < numParticles; i++ ){
forceField->addParticle( H_charge, H_radius, H_scale );
nonbonded->addParticle( H_charge, 1, 0);
}
forceField->setParticleParameters(1, C_charge, C_radius, C_scale);
forceField->setParticleParameters(4, C_charge, C_radius, C_scale);
nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0);
nonbonded->setParticleParameters( 4, C_charge, C_radius, 0.0);
system.addForce(forceField);
}
system.addForce(nonbonded);
Context referenceContext(system, integrator, referencePlatform);
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
positions[0] = Vec3( 0.0000, 0.0000, 0.0000);
positions[1] = Vec3( 1.0000, 0.0000, 0.0000);
positions[2] = Vec3(-1.0000, 0.0000, 0.0000);
vector<Vec3> originalPositions(numParticles);
for( int ii = 0; ii < numParticles; ii++ ){
originalPositions[ii][0] = positions[ii][0];
originalPositions[ii][1] = positions[ii][1];
originalPositions[ii][2] = positions[ii][2];
}
int tries = 11;
double positionIncrement = 0.15;
for( int ii = 0; ii < tries; ii++ ){
context.setPositions(positions);
referenceContext.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
State referenceState = referenceContext.getState(State::Forces | State::Energy);
#if PRINT_ON == 1
(void) fprintf( stderr, "cudaE=%14.7e refE=%14.7e\n", state.getPotentialEnergy(), referenceState.getPotentialEnergy() );
#endif
// Take a small step in the direction of the energy gradient.
if( compareForcesOfTwoStates( numParticles, state, referenceState, 0.001, 0.001 ) ){
ASSERT_EQUAL_TOL(0.0, 1.0, 0.01)
}
double norm = 0.0;
double forceSum[3] = { 0.0, 0.0, 0.0 };
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
forceSum[0] += f[0];
forceSum[1] += f[1];
forceSum[2] += f[2];
}
norm = std::sqrt(norm);
#if PRINT_ON == 1
(void) fprintf( stderr, "Fsum [%14.7e %14.7e %14.7e] norm=%14.7e\n", forceSum[0], forceSum[1], forceSum[2], norm );
#endif
const double delta = 1e-3;
double step = delta/norm;
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
State state2 = context.getState(State::Energy);
double diff = (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta;
double off = fabs( diff - norm );
#if PRINT_ON == 1
(void) fprintf( stderr, "X Energies %.8e %.8e norms[%14.7e %14.7e] deltaNorms=%14.7e delta=%.2e\n",
state.getPotentialEnergy(), state2.getPotentialEnergy(), diff, norm, off, delta );
#endif
// See whether the potential energy changed by the expected amount.
// ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta, 0.01)
for( int jj = 0; jj < numParticles; jj++ ){
positions[jj][0] = originalPositions[jj][0];
positions[jj][1] = originalPositions[jj][1];
positions[jj][2] = originalPositions[jj][2];
}
positions[1][0] -= static_cast<double>(ii+1)*0.1;
positions[2][0] += static_cast<double>(ii+1)*0.1;
positions[1][0] -= 0.001;
positions[2][0] += 0.001;
(void) fprintf( stderr, "r12=%14.6e\n", positions[1][0]);
#if 0
int carbonIndex = 1;
int hydrogenIndex = 0;
while( hydrogenIndex < 8 ){
Vec3 carbonDelta;
for( int kk = 0; kk < 3; kk++ ){
positions[hydrogenIndex][kk] += positionIncrement*(positions[carbonIndex][kk] - positions[hydrogenIndex][kk] );
}
double dist = 0.0;
for( int kk = 0; kk < 3; kk++ ){
dist += (positions[carbonIndex][kk] - positions[hydrogenIndex][kk] )*(positions[carbonIndex][kk] - positions[hydrogenIndex][kk]);
}
(void) fprintf( stderr, "H=%d C=%d r=%14.6e\n", hydrogenIndex, carbonIndex, dist );
hydrogenIndex++;
if( hydrogenIndex == carbonIndex ){
hydrogenIndex++;
}
if( carbonIndex == 1 && hydrogenIndex == 4 ){
carbonIndex = 4;
hydrogenIndex = 5;
}
}
#endif
}
}
void testEnergyTwoParticle() {
CudaPlatform platform;
const int numParticles = 2;
System system;
for( int i = 0; i < numParticles; i++ ){
system.addParticle(1.0);
}
LangevinIntegrator integrator(0, 0.1, 0.01);
//void HarmonicBondForce::getBondParameters(int index, int& particle1, int& particle2, double& length, double& k)
double C_HBondDistance = 3.0;
double C_radius, C_gamma, C_charge, H_radius, H_gamma, H_charge;
/*
H_charge = -1.0;
C_charge = 1.0;
H_gamma = 1.0;
C_gamma = 1.0;
H_radius = 1.0;
C_radius = 1.0;
*/
H_charge = -0.5;
C_charge = 0.5;
H_gamma = 0.5;
C_gamma = 0.5;
H_radius = 0.15;
C_radius = 0.15;
int VI = 1;
if( VI ){
(void) fprintf( stderr, "Applying GB/VI\n" );
GBVISoftcoreForce* forceField = new GBVISoftcoreForce();
forceField->addParticle( H_charge, H_radius, H_gamma);
forceField->addParticle( C_charge, C_radius, C_gamma);
system.addForce(forceField);
} else {
(void) fprintf( stderr, "Applying GBSA OBC\n" );
GBSAOBCForce* forceField = new GBSAOBCForce();
forceField->addParticle( H_charge, H_radius, 0.8);
forceField->addParticle( C_charge, C_radius, 0.8);
system.addForce(forceField);
}
NonbondedForce* nonbonded = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
double charge = i%2 == 0 ? -1 : 1;
nonbonded->addParticle( charge, 1, 0);
}
nonbonded->setNonbondedMethod(NonbondedForce::NoCutoff);
system.addForce(nonbonded);
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
positions[0] = Vec3( 0.0000, 0.0000, 0.0000);
positions[1] = Vec3(C_HBondDistance, 0.0000, 0.0000);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
// Take a small step in the direction of the energy gradient.
double norm = 0.0;
double forceSum[3] = { 0.0, 0.0, 0.0 };
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
#if PRINT_ON == 1
(void) fprintf( stderr, "F %d [%14.6e %14.6e %14.6e]\n", i, f[0], f[1], f[2] );
#endif
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
forceSum[0] += f[0];
forceSum[1] += f[1];
forceSum[2] += f[2];
}
norm = std::sqrt(norm);
#if PRINT_ON == 1
(void) fprintf( stderr, "Fsum [%14.6e %14.6e %14.6e] norm=%14.6e\n", forceSum[0], forceSum[1], forceSum[2], norm );
#endif
const double delta = 1e-4;
double step = delta/norm;
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
State state2 = context.getState(State::Energy);
double diff = fabs( norm - (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta );
#if PRINT_ON == 1
(void) fprintf( stderr, "Energies %14.6e %14.6e diff=%14.6e [%14.6e %14.6e]\n",
state.getPotentialEnergy(), state2.getPotentialEnergy(), diff, norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta );
#endif
// See whether the potential energy changed by the expected amount.
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta, 0.01)
}
void testEnergyManyParticles( int numParticles ) {
CudaPlatform platform;
System system;
for( int i = 0; i < numParticles; i++ ){
system.addParticle(1.0);
}
LangevinIntegrator integrator(0, 0.1, 0.01);
//void HarmonicBondForce::getBondParameters(int index, int& particle1, int& particle2, double& length, double& k)
/*
double C_HBondDistance = 3.0;
HarmonicBondForce* bonds = new HarmonicBondForce(numParticles-1);
for( int ii = 1; ii < numParticles; ii++ ){
bonds->setBondParameters(ii-1, ii-1, ii, C_HBondDistance, 0.0);
}
system.addForce(bonds);
*/
double C_radius, C_gamma, C_charge, H_radius, H_gamma, H_charge;
/*
H_charge = -1.0;
C_charge = 1.0;
H_gamma = 1.0;
C_gamma = 1.0;
H_radius = 1.0;
C_radius = 1.0;
*/
H_charge = -0.5;
C_charge = 0.5;
H_gamma = 0.5;
C_gamma = 0.5;
H_radius = 0.15;
C_radius = 0.15;
NonbondedForce* nonbonded = new NonbondedForce();
nonbonded->setNonbondedMethod(NonbondedForce::NoCutoff);
int VI = 0;
if( VI ){
#if PRINT_ON == 1
(void) fprintf( stderr, "testEnergyManyParticles: Applying GB/VI\n" );
#endif
GBVISoftcoreForce* forceField = new GBVISoftcoreForce();
for( int ii = 0; ii < numParticles; ii++ ){
forceField->addParticle( H_charge, H_radius, H_gamma);
nonbonded->addParticle( H_charge, H_radius, 0.0);
}
system.addForce(forceField);
} else {
#if PRINT_ON == 1
(void) fprintf( stderr, "testEnergyManyParticles: Applying GBSA OBC\n" );
#endif
GBSAOBCForce* forceField = new GBSAOBCForce();
for( int ii = 0; ii < numParticles; ii++ ){
forceField->addParticle(H_charge, H_radius, 0.8);
nonbonded->addParticle( H_charge, H_radius, 0.0);
}
system.addForce(forceField);
}
system.addForce(nonbonded);
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
for( int ii = 0; ii < numParticles; ii++ ){
positions[ii] = Vec3( (double) ii, 0.0000, 0.0000);
}
context.setPositions(positions);
//State state = context.getState(State::Forces | State::Energy);
/*
// Take a small step in the direction of the energy gradient.
double norm = 0.0;
double forceSum[3] = { 0.0, 0.0, 0.0 };
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
(void) fprintf( stderr, "F %d [%14.6e %14.6e %14.6e]\n", i, f[0], f[1], f[2] );
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
forceSum[0] += f[0];
forceSum[1] += f[1];
forceSum[2] += f[2];
}
norm = std::sqrt(norm);
(void) fprintf( stderr, "Fsum [%14.6e %14.6e %14.6e] norm=%14.6e\n", forceSum[0], forceSum[1], forceSum[2], norm );
const double delta = 1e-4;
double step = delta/norm;
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
State state2 = context.getState(State::Energy);
double diff = fabs( norm - (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta );
(void) fprintf( stderr, "Energies %14.6e %14.6e diff=%14.6e [%14.6e %14.6e]\n",
state.getPotentialEnergy(), state2.getPotentialEnergy(), diff, norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta );
// See whether the potential energy changed by the expected amount.
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta, 0.01)
*/
}
void testForce(int numParticles, NonbondedForce::NonbondedMethod method) {
CudaPlatform cuda;
ReferencePlatform reference;
System system;
LangevinIntegrator integrator(0, 0.1, 0.01);
GBVISoftcoreForce* gbsa = new GBVISoftcoreForce();
NonbondedForce* nonbonded = new NonbondedForce();
double radius = 0.15;
double gamma = 0.0;
for (int i = 0; i < numParticles; ++i) {
system.addParticle(1.0);
double charge = i%2 == 0 ? -1 : 1;
gbsa->addParticle(charge, radius, gamma);
nonbonded->addParticle(charge, 1, 0);
}
nonbonded->setNonbondedMethod(method);
nonbonded->setCutoffDistance(3.0);
int grid = (int) floor(0.5+pow(numParticles, 1.0/3.0));
if (method == NonbondedForce::CutoffPeriodic) {
double boxSize = (grid+1)*2.0;
system.setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
}
system.addForce(gbsa);
system.addForce(nonbonded);
Context context(system, integrator, cuda);
Context refContext(system, integrator, reference);
// Set random (but uniformly distributed) positions for all the particles.
vector<Vec3> positions(numParticles);
init_gen_rand(0);
for (int i = 0; i < grid; i++)
for (int j = 0; j < grid; j++)
for (int k = 0; k < grid; k++)
//positions[i*grid*grid+j*grid+k] = Vec3(i*2.0, j*2.0, k*2.0);
positions[i*grid*grid+j*grid+k] = Vec3(i*0.5, j*0.5, k*0.5);
for (int i = 0; i < numParticles; ++i)
positions[i] = positions[i] + Vec3(0.5*genrand_real2(), 0.5*genrand_real2(), 0.5*genrand_real2());
context.setPositions(positions);
refContext.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
State refState = refContext.getState(State::Forces | State::Energy);
// Make sure the Cuda and Reference platforms agree.
double norm = 0.0;
double diff = 0.0;
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
Vec3 delta = f-refState.getForces()[i];
Vec3 g = refState.getForces()[i];
#if PRINT_ON == 1
fprintf( stderr, "FFF %d fcud[%14.6e %14.6e %14.6e] [%14.6e %14.6e %14.6e]\n", i, f[0], f[1], f[2], g[0], g[1], g[2] );
diff += delta[0]*delta[0] + delta[1]*delta[1] + delta[2]*delta[2];
#endif
}
norm = std::sqrt(norm);
diff = std::sqrt(diff);
#if PRINT_ON == 1
(void) fprintf( stderr, "F norm%14.6e diff w/ ref=%14.6e\n", norm, diff );
#endif
ASSERT_EQUAL_TOL(0.0, diff, 0.001*norm);
// Take a small step in the direction of the energy gradient. (This doesn't work with cutoffs, since the energy
// changes discontinuously at the cutoff distance.)
if (method == NonbondedForce::NoCutoff)
{
const double delta = 1e-2;
double step = delta/norm;
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
// See whether the potential energy changed by the expected amount.
State state2 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta, 1e-3*abs(state.getPotentialEnergy()));
}
}
int main() { int main() {
try { try {
// testEnergyEthane(); testSingleParticle();
testEnergyEthaneSwitchingFunction(); testEnergyEthaneSwitchingFunction( 0 );
// testTwoParticleEnergyEthaneSwitchingFunction(); testEnergyEthaneSwitchingFunction( 1 );
// testSingleParticle();
// testCutoffAndPeriodic();
// testEnergyTwoParticle();
// for (int i = 2; i < 8; i++) {
// testForce(i*i*i, NonbondedForce::NoCutoff);
// }
} }
catch(const exception& e) { catch(const exception& e) {
cout << "exception: " << e.what() << endl; cout << "exception: " << e.what() << endl;
......
plugins/freeEnergy/platforms/reference/tests/CMakeLists.txt 0 → 100644
View file @ 50f8b9fa
#
# Testing
#
ENABLE_TESTING()
Set( SHARED_OPENMM_TARGET OpenMMFreeEnergy)
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(SHARED_OPENMM_TARGET ${SHARED_OPENMM_TARGET}_d)
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
# Automatically create tests using files named "Test*.cpp"
FILE(GLOB TEST_PROGS "*Test*.cpp")
FOREACH(TEST_PROG ${TEST_PROGS})
GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE)
# Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET})
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
# Link with static library
# SET(TEST_STATIC ${TEST_ROOT}Static)
# CUDA_ADD_EXECUTABLE(${TEST_STATIC} ${TEST_PROG})
# SET_TARGET_PROPERTIES(${TEST_STATIC}
# PROPERTIES
# COMPILE_FLAGS "-DOPENMM_USE_STATIC_LIBRARIES"
# )
# TARGET_LINK_LIBRARIES(${TEST_STATIC} ${STATIC_TARGET})
# ADD_TEST(${TEST_STATIC} ${EXECUTABLE_OUTPUT_PATH}/${TEST_STATIC})
ENDFOREACH(TEST_PROG ${TEST_PROGS})
# TestCudaUsingParameterFile customized w/ command-line argument (input file name used in test)
#ADD_EXECUTABLE(TestCudaUsingParameterFile TstCudaUsingParameterFile.cpp)
#TARGET_LINK_LIBRARIES(TestCudaUsingParameterFile ${SHARED_TARGET})
#ADD_TEST(TestCudaUsingParameterFile "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFile" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/lambdaSdObcParameters.txt")
#ADD_TEST(TestCudaUsingParameterFile "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFile" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/bptiMdRfNoPbcParameters.txt")
#
#SET(TEST_ROOT TestCudaUsingParameterFile)
#SET(TEST_PROG TstCudaUsingParameterFile.cpp)
#SET(TEST_STATIC ${TEST_ROOT}Static)
#SET(INCLUDE_CUDA_STATIC 1)
#IF(INCLUDE_CUDA_STATIC)
# ADD_EXECUTABLE(${TEST_STATIC} ${TEST_PROG})
# SET_TARGET_PROPERTIES(${TEST_STATIC}
# PROPERTIES
# COMPILE_FLAGS "-DOPENMM_USE_STATIC_LIBRARIES"
# )
# TARGET_LINK_LIBRARIES(${TEST_STATIC} ${STATIC_TARGET} ${STATIC_BROOK_TARGET})
# ADD_TEST(${TEST_STATIC} "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFileStatic" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/lambdaSdObcParameters.txt")
# ADD_TEST(${TEST_STATIC} "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFileStatic" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/bptiMdRfNoPbcParameters.txt")
# ADD_TEST(${TEST_STATIC} "${EXECUTABLE_OUTPUT_PATH}/TestCudaUsingParameterFileStatic" "-parameterFileName" "${CMAKE_CURRENT_SOURCE_DIR}/bptiMdRfPbcParameters.txt" " +checkEnergyForceConsistent -checkForces" )
#ENDIF(INCLUDE_CUDA_STATIC)
plugins/freeEnergy/platforms/reference/tests/TestReferenceGBVISoftcoreForce.cpp 0 → 100644
View file @ 50f8b9fa
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the reference implementation of GBVIForce.
*/
#include "../../../tests/AssertionUtilities.h"
#include "openmm/Context.h"
#include "ReferencePlatform.h"
#include "openmm/GBVISoftcoreForce.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/NonbondedForce.h"
#include "openmm/NonbondedSoftcoreForce.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "OpenMMFreeEnergy.h"
#include "openmm/freeEnergyKernels.h"
#include "ReferenceFreeEnergyKernelFactory.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
using namespace std;
const double TOL = 1e-5;
#define PRINT_ON 0
int compareForcesOfTwoStates( int numParticles, State& state1, State& state2, double relativeTolerance, double absoluteTolerance ) {
int error = 0;
for (int i = 0; i < numParticles; ++i) {
Vec3 f1 = state1.getForces()[i];
Vec3 f2 = state2.getForces()[i];
double diff = (f1[0] - f2[0])*(f1[0] - f2[0]) +
(f1[1] - f2[1])*(f1[1] - f2[1]) +
(f1[2] - f2[2])*(f1[2] - f2[2]);
double denom1 = fabs( f1[0] ) + fabs( f1[1] ) +fabs( f1[2] );
double denom2 = fabs( f2[0] ) + fabs( f2[1] ) +fabs( f2[2] );
int ok = 1;
if( (denom1 > 0.0 || denom2 > 0.0) && (sqrt( diff )/(denom1+denom2)) > relativeTolerance ){
error++;
ok = 0;
}
#if PRINT_ON == 1
(void) fprintf( stderr, "F %d [%14.6e %14.6e %14.6e] [%14.6e %14.6e %14.6e] %s\n", i,
f1[0], f1[1], f1[2], f2[0], f2[1], f2[2], (ok ? "":"XXXXXX") );
#endif
}
return error;
}
void testSingleParticle() {
#if 0
CudaPlatform platform;
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#else
ReferencePlatform platform;
ReferenceFreeEnergyKernelFactory* referenceFactoryT = new ReferenceFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactoryT);
#endif
System system;
system.addParticle(2.0);
LangevinIntegrator integrator(0, 0.1, 0.01);
GBVISoftcoreForce* forceField = new GBVISoftcoreForce;
double charge = 1.0;
double radius = 0.15;
double gamma = 1.0;
forceField->addParticle(charge, radius, gamma);
system.addForce(forceField);
NonbondedSoftcoreForce* nonbonded = new NonbondedSoftcoreForce();
nonbonded->setNonbondedMethod(NonbondedSoftcoreForce::NoCutoff);
nonbonded->addParticle( charge, 1.0, 0.0);
system.addForce(nonbonded);
Context context(system, integrator, platform);
vector<Vec3> positions(1);
positions[0] = Vec3(0, 0, 0);
context.setPositions(positions);
State state = context.getState(State::Energy);
double bornRadius = radius;
double eps0 = EPSILON0;
double tau = (1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric());
double bornEnergy = (-charge*charge/(8*PI_M*eps0))*tau/bornRadius;
double nonpolarEnergy = -0.1*gamma*tau*std::pow( radius/bornRadius, 3.0);
double expectedE = (bornEnergy+nonpolarEnergy);
double obtainedE = state.getPotentialEnergy();
double diff = fabs( obtainedE - expectedE );
#if PRINT_ON == 1
(void) fprintf( stderr, "testSingleParticle expected=%14.6e obtained=%14.6e diff=%14.6e breakdown:[%14.6e %14.6e]\n",
expectedE, obtainedE, diff, bornEnergy, nonpolarEnergy );
#endif
ASSERT_EQUAL_TOL((bornEnergy+nonpolarEnergy), state.getPotentialEnergy(), 0.01);
}
void testEnergyEthaneSwitchingFunction( int useSwitchingFunction ) {
std::string methodName = "testEnergyEthaneSwitchingFunction";
#if 0
CudaPlatform platform;
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#else
ReferencePlatform platform;
ReferenceFreeEnergyKernelFactory* referenceFactoryT = new ReferenceFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactoryT);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactoryT);
#endif
ReferencePlatform referencePlatform;
ReferenceFreeEnergyKernelFactory* referenceFactory = new ReferenceFreeEnergyKernelFactory();
referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), referenceFactory);
referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), referenceFactory);
System system;
const int numParticles = 8;
for( int i = 0; i < numParticles; i++ ){
system.addParticle(1.0);
}
LangevinIntegrator integrator(0, 0.1, 0.01);
double C_HBondDistance = 0.1097;
double C_CBondDistance = 0.1504;
NonbondedSoftcoreForce* nonbonded = new NonbondedSoftcoreForce();
nonbonded->setNonbondedMethod(NonbondedSoftcoreForce::NoCutoff);
double C_radius, C_gamma, C_charge, H_radius, H_gamma, H_charge;
int AM1_BCC = 1;
H_charge = -0.053;
C_charge = -3.0*H_charge;
if( AM1_BCC ){
C_radius = 0.180;
//C_radius = 0.360;
C_gamma = -0.2863;
C_gamma = 1.0;
H_radius = 0.125;
//H_radius = 0.25;
H_gamma = 0.2437;
H_gamma = 1.0;
//H_charge = C_charge = 0.0;
//H_gamma = C_gamma = 0.0;
} else {
C_radius = 0.215;
C_gamma = -1.1087;
H_radius = 0.150;
H_gamma = 0.1237;
}
// for ethane all Coulomb forces are excluded since all atoms 3 or
// fewer bonds away from all other atoms -- is this true for H's on
// difference carbons? -- should be computed in 14 ixn
double bornRadiusScaleFactorsEven = 0.5;
//double bornRadiusScaleFactorsEven = 1.0;
//double bornRadiusScaleFactorsOdd = 0.5;
double bornRadiusScaleFactorsOdd = 1.0;
#if PRINT_ON == 1
(void) fprintf( stderr, "%s: Applying GB/VI\n", methodName.c_str() );
(void) fprintf( stderr, "C[%14.7e %14.7e %14.7e] H[%14.7e %14.7e %14.7e] scale[%.1f %.1f]\n",
C_charge, C_radius, C_gamma, H_charge, H_radius, H_gamma,
bornRadiusScaleFactorsEven, bornRadiusScaleFactorsOdd);
#endif
GBVISoftcoreForce* forceField = new GBVISoftcoreForce();
for( int i = 0; i < numParticles; i++ ){
forceField->addParticle( H_charge, H_radius, H_gamma, (i%2) ? bornRadiusScaleFactorsOdd : bornRadiusScaleFactorsEven);
nonbonded->addParticle( H_charge, H_radius, 0.0);
}
forceField->setParticleParameters( 1, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsOdd);
nonbonded->setParticleParameters( 1, C_charge, C_radius, 0.0);
forceField->setParticleParameters( 4, C_charge, C_radius, C_gamma, bornRadiusScaleFactorsEven);
nonbonded->setParticleParameters( 4, C_charge, C_radius, 0.0);
// forceField->setParticleParameters( 8, C_charge, (C_radius+0.5), C_gamma, bornRadiusScaleFactorsEven);
// nonbonded->setParticleParameters( 8, C_charge, C_radius, 0.0);
if( useSwitchingFunction ){
forceField->setBornRadiusScalingMethod( GBVISoftcoreForce::QuinticSpline );
} else {
forceField->setBornRadiusScalingMethod( GBVISoftcoreForce::NoScaling );
}
forceField->addBond( 0, 1, C_HBondDistance );
forceField->addBond( 2, 1, C_HBondDistance );
forceField->addBond( 3, 1, C_HBondDistance );
forceField->addBond( 1, 4, C_CBondDistance );
forceField->addBond( 5, 4, C_HBondDistance );
forceField->addBond( 6, 4, C_HBondDistance );
forceField->addBond( 7, 4, C_HBondDistance );
std::vector<pair<int, int> > bonds;
std::vector<double> bondDistances;
bonds.push_back(pair<int, int>(0, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(2, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(3, 1));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(1, 4));
bondDistances.push_back( C_CBondDistance );
bonds.push_back(pair<int, int>(5, 4));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(6, 4));
bondDistances.push_back( C_HBondDistance );
bonds.push_back(pair<int, int>(7, 4));
bondDistances.push_back( C_HBondDistance );
nonbonded->createExceptionsFromBonds(bonds, 0.0, 0.0);
system.addForce(forceField);
system.addForce(nonbonded);
Context referenceContext(system, integrator, referencePlatform);
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
positions[0] = Vec3(0.5480, 1.7661, 0.0000);
positions[1] = Vec3(0.7286, 0.8978, 0.6468);
positions[2] = Vec3(0.4974, 0.0000, 0.0588);
positions[3] = Vec3(0.0000, 0.9459, 1.4666);
positions[4] = Vec3(2.1421, 0.8746, 1.1615);
positions[5] = Vec3(2.3239, 0.0050, 1.8065);
positions[6] = Vec3(2.8705, 0.8295, 0.3416);
positions[7] = Vec3(2.3722, 1.7711, 1.7518);
//positions[8] = Vec3(2.1421, 0.8746, 2.1615);
vector<Vec3> originalPositions(numParticles);
for( int ii = 0; ii < numParticles; ii++ ){
originalPositions[ii][0] = positions[ii][0];
originalPositions[ii][1] = positions[ii][1];
originalPositions[ii][2] = positions[ii][2];
}
int tries = 1;
double positionIncrement = 0.15;
for( int ii = 0; ii < tries; ii++ ){
context.setPositions(positions);
referenceContext.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
State referenceState = referenceContext.getState(State::Forces | State::Energy);
#if PRINT_ON == 1
(void) fprintf( stderr, "cudaE=%14.7e refE=%14.7e\n", state.getPotentialEnergy(), referenceState.getPotentialEnergy() );
#endif
// Take a small step in the direction of the energy gradient.
if( compareForcesOfTwoStates( numParticles, state, referenceState, 0.001, 0.001 ) ){
ASSERT_EQUAL_TOL(0.0, 1.0, 0.01)
}
double norm = 0.0;
double forceSum[3] = { 0.0, 0.0, 0.0 };
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
forceSum[0] += f[0];
forceSum[1] += f[1];
forceSum[2] += f[2];
}
norm = std::sqrt(norm);
#if PRINT_ON == 1
(void) fprintf( stderr, "Fsum [%14.7e %14.7e %14.7e] norm=%14.7e\n", forceSum[0], forceSum[1], forceSum[2], norm );
#endif
const double delta = 1e-03;
double step = delta/norm;
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
State state2 = context.getState(State::Energy);
double diff = (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta;
double off = fabs( diff - norm )/norm;
#if PRINT_ON == 1
(void) fprintf( stderr, "%2d Energies %.8e %.8e norms[%13.7e %13.7e] deltaNorms=%13.7e delta=%.2e\n",
ii, state.getPotentialEnergy(), state2.getPotentialEnergy(), diff, norm, off, delta );
#endif
// See whether the potential energy changed by the expected amount.
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta, 1e-3*abs(state.getPotentialEnergy()) );
if( ii < (tries-1) ){
for( int jj = 0; jj < numParticles; jj++ ){
positions[jj][0] = originalPositions[jj][0];
positions[jj][1] = originalPositions[jj][1];
positions[jj][2] = originalPositions[jj][2];
}
// positions[8][2] -= static_cast<double>(ii+1)*0.1;
// positions[8][2] -= 0.001;
(void) fprintf( stderr, "r48=%14.6e r28=%14.6e r24=%14.6e\n", positions[8][2]-positions[4][2], positions[8][2], positions[4][2] );
}
#if 0
int carbonIndex = 1;
int hydrogenIndex = 0;
while( hydrogenIndex < 8 ){
Vec3 carbonDelta;
for( int kk = 0; kk < 3; kk++ ){
positions[hydrogenIndex][kk] += positionIncrement*(positions[carbonIndex][kk] - positions[hydrogenIndex][kk] );
}
double dist = 0.0;
for( int kk = 0; kk < 3; kk++ ){
dist += (positions[carbonIndex][kk] - positions[hydrogenIndex][kk] )*(positions[carbonIndex][kk] - positions[hydrogenIndex][kk]);
}
(void) fprintf( stderr, "H=%d C=%d r=%14.6e\n", hydrogenIndex, carbonIndex, dist );
hydrogenIndex++;
if( hydrogenIndex == carbonIndex ){
hydrogenIndex++;
}
if( carbonIndex == 1 && hydrogenIndex == 4 ){
carbonIndex = 4;
hydrogenIndex = 5;
}
}
#endif
}
}
int main() {
try {
testSingleParticle();
testEnergyEthaneSwitchingFunction( 0 );
testEnergyEthaneSwitchingFunction( 1 );
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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