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Commit 97f5ce05 authored by Mark Friedrichs's avatar Mark Friedrichs
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Removed test for system multipoles that included water molecules and ions and... 

Removed test for system multipoles that included water molecules and ions and replaced w/ system comprised of just water molecules
parent 7b6ca364
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plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaMultipoleForce.cpp
View file @ 97f5ce05
...@@ -941,7 +941,7 @@ static void testQuadrupoleValidation( FILE* log ){ ...@@ -941,7 +941,7 @@ static void testQuadrupoleValidation( FILE* log ){
static void setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::AmoebaNonbondedMethod nonbondedMethod, static void setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::AmoebaNonbondedMethod nonbondedMethod,
AmoebaMultipoleForce::AmoebaPolarizationType polarizationType, AmoebaMultipoleForce::AmoebaPolarizationType polarizationType,
double cutoff, int inputPmeGridDimension, std::string testName, double cutoff, int inputPmeGridDimension, std::string testName,
std::vector<Vec3>& forces, double& energy, std::vector< double >& outputMultipoleMoments, std::vector<Vec3>& forces, double& energy,
std::vector<Vec3>& inputGrid, std::vector< double >& outputGridPotential, FILE* log ){ std::vector<Vec3>& inputGrid, std::vector< double >& outputGridPotential, FILE* log ){
// beginning of Multipole setup // beginning of Multipole setup
...@@ -1123,10 +1123,7 @@ static void setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce:: ...@@ -1123,10 +1123,7 @@ static void setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::
context.setPositions(positions); context.setPositions(positions);
if( testName == "testSystemMultipoleMoments" ){ if( testName == "testMultipoleGridPotential" ){
Vec3 origin( 0.0, 0.0, 0.0 );
amoebaMultipoleForce->getSystemMultipoleMoments( origin, context, outputMultipoleMoments );
} else if( testName == "testMultipoleGridPotential" ){
amoebaMultipoleForce->getElectrostaticPotential( inputGrid, context, outputGridPotential ); amoebaMultipoleForce->getElectrostaticPotential( inputGrid, context, outputGridPotential );
} else { } else {
State state = context.getState(State::Forces | State::Energy); State state = context.getState(State::Forces | State::Energy);
...@@ -1151,13 +1148,11 @@ static void testMultipoleIonsAndWaterPMEDirectPolarization( FILE* log ) { ...@@ -1151,13 +1148,11 @@ static void testMultipoleIonsAndWaterPMEDirectPolarization( FILE* log ) {
std::vector<Vec3> forces; std::vector<Vec3> forces;
double energy; double energy;
std::vector<double> outputMultipoleMoments;
std::vector<Vec3> inputGrid; std::vector<Vec3> inputGrid;
std::vector<double> outputGridPotential; std::vector<double> outputGridPotential;
setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Direct, setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Direct,
cutoff, inputPmeGridDimension, testName, forces, energy, outputMultipoleMoments, cutoff, inputPmeGridDimension, testName, forces, energy,
inputGrid, outputGridPotential, log ); inputGrid, outputGridPotential, log );
std::vector<Vec3> expectedForces(numberOfParticles); std::vector<Vec3> expectedForces(numberOfParticles);
...@@ -1191,13 +1186,11 @@ static void testMultipoleIonsAndWaterPMEMutualPolarization( FILE* log ) { ...@@ -1191,13 +1186,11 @@ static void testMultipoleIonsAndWaterPMEMutualPolarization( FILE* log ) {
std::vector<Vec3> forces; std::vector<Vec3> forces;
double energy; double energy;
std::vector<double> outputMultipoleMoments;
std::vector<Vec3> inputGrid; std::vector<Vec3> inputGrid;
std::vector<double> outputGridPotential; std::vector<double> outputGridPotential;
setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual, setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName, forces, energy, outputMultipoleMoments, cutoff, inputPmeGridDimension, testName, forces, energy,
inputGrid, outputGridPotential, log ); inputGrid, outputGridPotential, log );
std::vector<Vec3> expectedForces(numberOfParticles); std::vector<Vec3> expectedForces(numberOfParticles);
...@@ -1219,57 +1212,6 @@ static void testMultipoleIonsAndWaterPMEMutualPolarization( FILE* log ) { ...@@ -1219,57 +1212,6 @@ static void testMultipoleIonsAndWaterPMEMutualPolarization( FILE* log ) {
compareForceNormsEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log ); compareForceNormsEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
} }
// test computation of system multipole moments
static void testSystemMultipoleMoments( FILE* log ) {
std::string testName = "testSystemMultipoleMoments";
int numberOfParticles = 8;
int inputPmeGridDimension = 64;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
std::vector<double> outputMultipoleMoments;
std::vector<Vec3> inputGrid;
std::vector<double> outputGridPotential;
setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName, forces, energy, outputMultipoleMoments,
inputGrid, outputGridPotential, log );
std::vector<double> tinkerMoments(13);
tinkerMoments[0] = 0.0000000e+00;
tinkerMoments[1] = -8.5884599e+00;
tinkerMoments[2] = 1.7447506e+01;
tinkerMoments[3] = 3.9868461e+00;
tinkerMoments[4] = -2.7977319e+00;
tinkerMoments[5] = -7.8694903e+00;
tinkerMoments[6] = -2.6429049e+00;
tinkerMoments[7] = -7.8694903e+00;
tinkerMoments[8] = 7.4048693e+00;
tinkerMoments[9] = 6.7152875e+00;
tinkerMoments[10] = -2.6429049e+00;
tinkerMoments[11] = 6.7152875e+00;
tinkerMoments[12] = -4.6071374e+00;
double tolerance = 1.0e-04;
for( unsigned int ii = 0; ii < tinkerMoments.size(); ii++ ){
double difference = fabs( outputMultipoleMoments[ii] - tinkerMoments[ii] );
//fprintf( stderr, "%2d %15.7e %15.7e %15.7e %15.7e\n", ii, difference, difference/fabs(tinkerMoments[ii]), outputMultipoleMonents[ii], tinkerMoments[ii] );
if( difference > tolerance ){
std::stringstream details;
details << testName << "Multipole moment " << ii << " does not agree w/ TINKER computed moments: OpenMM=" << outputMultipoleMoments[ii];
details << " TINKER=" << tinkerMoments[ii] << " difference=" << difference;
throwException(__FILE__, __LINE__, details.str());
}
}
}
// test computation of multipole potential on a grid // test computation of multipole potential on a grid
static void testMultipoleGridPotential( FILE* log ) { static void testMultipoleGridPotential( FILE* log ) {
...@@ -1283,8 +1225,6 @@ static void testMultipoleGridPotential( FILE* log ) { ...@@ -1283,8 +1225,6 @@ static void testMultipoleGridPotential( FILE* log ) {
std::vector<Vec3> forces; std::vector<Vec3> forces;
double energy; double energy;
std::vector<double> outputMultipoleMoments;
// initialize grid // initialize grid
int gridSize = 27; int gridSize = 27;
...@@ -1320,7 +1260,7 @@ static void testMultipoleGridPotential( FILE* log ) { ...@@ -1320,7 +1260,7 @@ static void testMultipoleGridPotential( FILE* log ) {
std::vector<double> outputGridPotential; std::vector<double> outputGridPotential;
setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual, setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName, forces, energy, outputMultipoleMoments, cutoff, inputPmeGridDimension, testName, forces, energy,
inputGrid, outputGridPotential, log ); inputGrid, outputGridPotential, log );
// TINKER computed grid values // TINKER computed grid values
...@@ -1372,8 +1312,9 @@ static void testMultipoleGridPotential( FILE* log ) { ...@@ -1372,8 +1312,9 @@ static void testMultipoleGridPotential( FILE* log ) {
static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::AmoebaNonbondedMethod nonbondedMethod, static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::AmoebaNonbondedMethod nonbondedMethod,
AmoebaMultipoleForce::AmoebaPolarizationType polarizationType, AmoebaMultipoleForce::AmoebaPolarizationType polarizationType,
double cutoff, int inputPmeGridDimension, std::vector<Vec3>& forces, double cutoff, int inputPmeGridDimension, std::string& testName,
double& energy, FILE* log ){ std::vector<Vec3>& forces, double& energy,
std::vector< double >& outputMultipoleMoments, FILE* log ){
// beginning of Multipole setup // beginning of Multipole setup
...@@ -1493,8 +1434,8 @@ static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::Am ...@@ -1493,8 +1434,8 @@ static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::Am
amoebaHarmonicBondForce->addBond( jj, jj+2, 0.0000000e+00, 0.0000000e+00 ); amoebaHarmonicBondForce->addBond( jj, jj+2, 0.0000000e+00, 0.0000000e+00 );
} }
amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondCubic( -2.5500000e+01 ); amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondCubic( 0.0 );
amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondQuartic( 3.7931250e+02 ); amoebaHarmonicBondForce->setAmoebaGlobalHarmonicBondQuartic( 0.0 );
system.addForce(amoebaHarmonicBondForce); system.addForce(amoebaHarmonicBondForce);
std::vector<Vec3> positions(numberOfParticles); std::vector<Vec3> positions(numberOfParticles);
...@@ -2154,9 +2095,17 @@ static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::Am ...@@ -2154,9 +2095,17 @@ static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::Am
Context context(system, integrator, Platform::getPlatformByName( platformName ) ); Context context(system, integrator, Platform::getPlatformByName( platformName ) );
context.setPositions(positions); context.setPositions(positions);
if( testName == "testSystemMultipoleMoments" ){
Vec3 origin( 0.0, 0.0, 0.0 );
amoebaMultipoleForce->getSystemMultipoleMoments( origin, context, outputMultipoleMoments );
} else {
State state = context.getState(State::Forces | State::Energy); State state = context.getState(State::Forces | State::Energy);
forces = state.getForces(); forces = state.getForces();
energy = state.getPotentialEnergy(); energy = state.getPotentialEnergy();
}
return;
} }
// test multipole mutual polarization using PME for box of water // test multipole mutual polarization using PME for box of water
...@@ -2170,9 +2119,11 @@ static void testPMEMutualPolarizationLargeWater( FILE* log ) { ...@@ -2170,9 +2119,11 @@ static void testPMEMutualPolarizationLargeWater( FILE* log ) {
double cutoff = 0.70; double cutoff = 0.70;
std::vector<Vec3> forces; std::vector<Vec3> forces;
double energy; double energy;
std::vector< double > outputMultipoleMoments;
setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual, setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, forces, energy, log ); cutoff, inputPmeGridDimension, testName,
forces, energy, outputMultipoleMoments, log );
std::vector<Vec3> expectedForces(numberOfParticles); std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = -1.3268930e+04; double expectedEnergy = -1.3268930e+04;
...@@ -2831,6 +2782,66 @@ static void testPMEMutualPolarizationLargeWater( FILE* log ) { ...@@ -2831,6 +2782,66 @@ static void testPMEMutualPolarizationLargeWater( FILE* log ) {
} }
// test computation of system multipole moments
static void testSystemMultipoleMoments( FILE* log ) {
std::string testName = "testSystemMultipoleMoments";
int numberOfParticles = 648;
int inputPmeGridDimension = 24;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
std::vector<double> outputMultipoleMoments;
setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName,
forces, energy, outputMultipoleMoments, log );
std::vector<double> tinkerMoments(13);
tinkerMoments[0] = 0.0000000e+00;
tinkerMoments[1] = -9.1118361e-01;
tinkerMoments[2] = 2.8371876e+00;
tinkerMoments[3] = 5.1518898e+00;
tinkerMoments[4] = -1.0768808e-01;
tinkerMoments[5] = -9.0458124e-01;
tinkerMoments[6] = 1.8460385e+00;
tinkerMoments[7] = -9.0458124e-01;
tinkerMoments[8] = 6.4395591e-02;
tinkerMoments[9] = 1.6692567e-01;
tinkerMoments[10] = 1.8460385e-00;
tinkerMoments[11] = 1.6692567e-01;
tinkerMoments[12] = 4.3292490e-02;
double tolerance = 1.0e-04;
if( log ){
(void) fprintf( log, "%s RelativeDifference Tinker OpenMM\n", testName.c_str() );
}
for( unsigned int ii = 0; ii < tinkerMoments.size(); ii++ ){
double difference;
if( fabs( tinkerMoments[ii] ) > 0.0 ){
difference = fabs( outputMultipoleMoments[ii] - tinkerMoments[ii] )/fabs( tinkerMoments[ii] );
} else {
difference = fabs( outputMultipoleMoments[ii] - tinkerMoments[ii] );
}
if( log ){
(void) fprintf( log, "%2d %15.7e %15.7e %15.7e\n", ii, difference, tinkerMoments[ii], outputMultipoleMoments[ii] );
}
if( difference > tolerance ){
std::stringstream details;
details << testName << "Multipole moment " << ii << " does not agree w/ TINKER computed moments: OpenMM=" << outputMultipoleMoments[ii];
details << " TINKER=" << tinkerMoments[ii] << " difference=" << difference;
throwException(__FILE__, __LINE__, details.str());
}
}
}
int main( int numberOfArguments, char* argv[] ) { int main( int numberOfArguments, char* argv[] ) {
try { try {
...@@ -2872,7 +2883,6 @@ int main( int numberOfArguments, char* argv[] ) { ...@@ -2872,7 +2883,6 @@ int main( int numberOfArguments, char* argv[] ) {
testMultipoleGridPotential( log ); testMultipoleGridPotential( log );
// large box of water // large box of water
testPMEMutualPolarizationLargeWater( log ); testPMEMutualPolarizationLargeWater( log );
} catch(const std::exception& e) { } catch(const std::exception& e) {
......
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