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Commit f11bafd9 authored by peastman's avatar peastman
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Merge pull request #828 from peastman/cleanup 

Cleanup to AMOEBA code
parents 162d69a2 d95b90b9
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plugins/amoeba/openmmapi/src/AmoebaPiTorsionForce.cpp
View file @ f11bafd9
......@@ -44,7 +44,7 @@ int AmoebaPiTorsionForce::addPiTorsion(int particle1, int particle2, int particl
return piTorsions.size()-1;
}
void AmoebaPiTorsionForce::getPiTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& particle5, int& particle6, double& k ) const {
void AmoebaPiTorsionForce::getPiTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& particle5, int& particle6, double& k) const {
particle1 = piTorsions[index].particle1;
particle2 = piTorsions[index].particle2;
particle3 = piTorsions[index].particle3;
......@@ -54,7 +54,7 @@ void AmoebaPiTorsionForce::getPiTorsionParameters(int index, int& particle1, int
k = piTorsions[index].k;
}
void AmoebaPiTorsionForce::setPiTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k ) {
void AmoebaPiTorsionForce::setPiTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) {
piTorsions[index].particle1 = particle1;
piTorsions[index].particle2 = particle2;
piTorsions[index].particle3 = particle3;
......
plugins/amoeba/openmmapi/src/AmoebaStretchBendForce.cpp
View file @ f11bafd9
......@@ -46,7 +46,7 @@ int AmoebaStretchBendForce::addStretchBend(int particle1, int particle2, int par
}
void AmoebaStretchBendForce::getStretchBendParameters(int index, int& particle1, int& particle2, int& particle3,
double& lengthAB, double& lengthCB, double& angle, double& k1, double& k2 ) const {
double& lengthAB, double& lengthCB, double& angle, double& k1, double& k2) const {
particle1 = stretchBends[index].particle1;
particle2 = stretchBends[index].particle2;
particle3 = stretchBends[index].particle3;
......
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForce.cpp
View file @ f11bafd9
......@@ -70,13 +70,13 @@ void AmoebaTorsionTorsionForce::setTorsionTorsionParameters(int index, int parti
torsionTorsions[index].gridIndex = gridIndex;
}
const TorsionTorsionGrid& AmoebaTorsionTorsionForce::getTorsionTorsionGrid(int index ) const {
const TorsionTorsionGrid& AmoebaTorsionTorsionForce::getTorsionTorsionGrid(int index) const {
return torsionTorsionGrids[index].getTorsionTorsionGrid();
}
void AmoebaTorsionTorsionForce::setTorsionTorsionGrid(int index, const TorsionTorsionGrid& grid ) {
if( index >= static_cast<int>(torsionTorsionGrids.size()) ){
torsionTorsionGrids.resize( index + 1);
void AmoebaTorsionTorsionForce::setTorsionTorsionGrid(int index, const TorsionTorsionGrid& grid) {
if (index >= static_cast<int>(torsionTorsionGrids.size())) {
torsionTorsionGrids.resize(index + 1);
}
torsionTorsionGrids[index] = grid;
}
......
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
View file @ f11bafd9
......@@ -70,12 +70,11 @@ typedef std::map< double, Map_Double_IntPair > Map_Double_MapDoubleIntPair;
typedef Map_Double_MapDoubleIntPair::iterator Map_Double_MapDoubleIntPairI;
typedef Map_Double_MapDoubleIntPair::const_iterator Map_Double_MapDoubleIntPairCI;
void AmoebaTorsionTorsionForceImpl::reorderGrid( const TorsionTorsionGrid& grid, TorsionTorsionGrid& reorderedGrid ){
void AmoebaTorsionTorsionForceImpl::reorderGrid(const TorsionTorsionGrid& grid, TorsionTorsionGrid& reorderedGrid) {
reorderedGrid.resize( grid.size() );
std::vector<Map_Double_IntPair> map_Double_IntPair_Vector( grid.size() );
reorderedGrid.resize(grid.size());
std::vector<Map_Double_IntPair> map_Double_IntPair_Vector(grid.size());
Map_Double_MapDoubleIntPair mapAngles;
//(void) fprintf( stderr, "AmoebaTorsionTorsionForceImpl::reorder grid\n" );
// (1) set dimensions for reorderd grid
// (2) build map:
......@@ -84,27 +83,27 @@ void AmoebaTorsionTorsionForceImpl::reorderGrid( const TorsionTorsionGrid& grid,
for (unsigned int ii = 0; ii < grid.size(); ii++) {
reorderedGrid[ii].resize( grid[ii].size() );
reorderedGrid[ii].resize(grid[ii].size());
for (unsigned int jj = 0; jj < grid[ii].size(); jj++) {
reorderedGrid[ii][jj].resize( grid[ii][jj].size() );
reorderedGrid[ii][jj].resize(grid[ii][jj].size());
double angleX = grid[ii][jj][0];
double angleY = grid[ii][jj][1];
if( mapAngles.find( angleX ) == mapAngles.end() ){
if( map_Double_IntPair_Vector[ii].size() > 0 ){
if (mapAngles.find(angleX) == mapAngles.end()) {
if (map_Double_IntPair_Vector[ii].size() > 0) {
char buffer[1024];
(void) sprintf( buffer, "TorsionTorsion grid reorder: x-angle not set correctly: x=%15.7e y=%15.7e size=%u should be zero; ii/jj indies=%u %u.\n",
angleX, angleY, static_cast<unsigned int>(map_Double_IntPair_Vector[ii].size()), ii, jj );
(void) sprintf(buffer, "TorsionTorsion grid reorder: x-angle not set correctly: x=%15.7e y=%15.7e size=%u should be zero; ii/jj indies=%u %u.\n",
angleX, angleY, static_cast<unsigned int>(map_Double_IntPair_Vector[ii].size()), ii, jj);
throw OpenMMException(buffer);
}
mapAngles[angleX] = map_Double_IntPair_Vector[ii];
}
Map_Double_IntPair& map_Double_IntPair = mapAngles[angleX];
if( map_Double_IntPair.find( angleY ) != map_Double_IntPair.end() ){
if (map_Double_IntPair.find(angleY) != map_Double_IntPair.end()) {
char buffer[1024];
(void) sprintf( buffer, "TorsionTorsion grid reorder: angle pair found twice: %15.7e %15.7e %u\n", angleX, angleY, static_cast<unsigned int>(map_Double_IntPair.size()) );
(void) sprintf(buffer, "TorsionTorsion grid reorder: angle pair found twice: %15.7e %15.7e %u\n", angleX, angleY, static_cast<unsigned int>(map_Double_IntPair.size()));
throw OpenMMException(buffer);
}
struct IntPair pair;
......@@ -114,24 +113,6 @@ void AmoebaTorsionTorsionForceImpl::reorderGrid( const TorsionTorsionGrid& grid,
}
}
#if 0
(void) fprintf( stderr, "TorsionTorsion grid reorder map\n" );
for( Map_Double_MapDoubleIntPairCI ii = mapAngles.begin(); ii != mapAngles.end(); ii++ ){
double angleX = ii->first;
Map_Double_IntPair map_Double_IntPair = ii->second;
(void) fprintf( stderr, " %15.7e %u \n", angleX, static_cast<unsigned int>(map_Double_IntPair.size()) );
}
for( Map_Double_MapDoubleIntPairCI ii = mapAngles.begin(); ii != mapAngles.end(); ii++ ){
double angleX = ii->first;
Map_Double_IntPair map_Double_IntPair = ii->second;
for( Map_Double_IntPairCI jj = map_Double_IntPair.begin(); jj != map_Double_IntPair.end(); jj++ ){
double angle = jj->first;
struct IntPair pair = jj->second;
(void) fprintf( stderr, " %15.7e %15.7e %d %d\n", angleX, angle, pair.index1, pair.index2 );
}
}
#endif
// load reordered entries
Map_Double_MapDoubleIntPairCI mapII = mapAngles.begin();
......@@ -144,7 +125,6 @@ void AmoebaTorsionTorsionForceImpl::reorderGrid( const TorsionTorsionGrid& grid,
struct IntPair pair = mapJJ->second;
int index1 = pair.index1;
int index2 = pair.index2;
//(void) fprintf( stderr, " %3d %3d %15.7e %15.7e %3d %3d zzz\n", ii, jj, mapII->first, mapJJ->first, index1, index2 );
for (unsigned int kk = 0; kk < grid[ii][jj].size(); kk++) {
reorderedGrid[ii][jj][kk] = static_cast<float>(grid[index1][index2][kk]);
......@@ -153,12 +133,12 @@ void AmoebaTorsionTorsionForceImpl::reorderGrid( const TorsionTorsionGrid& grid,
// increment map iterators
mapJJ++;
if( mapJJ == map_Double_IntPair.end() ){
if (mapJJ == map_Double_IntPair.end()) {
mapII++;
if( mapII == mapAngles.end() ){
if( (jj != (grid[ii].size()-1)) && (ii != (grid.size()-1)) ){
if (mapII == mapAngles.end()) {
if ((jj != (grid[ii].size()-1)) && (ii != (grid.size()-1))) {
char buffer[1024];
(void) sprintf( buffer, "AmoebaTorsionTorsionForceImpl::reorderGrid: error detected with map iterators.\n" );
(void) sprintf(buffer, "AmoebaTorsionTorsionForceImpl::reorderGrid: error detected with map iterators.\n");
throw OpenMMException(buffer);
}
} else {
......
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
View file @ f11bafd9
......@@ -41,13 +41,13 @@ using std::vector;
AmoebaVdwForce::AmoebaVdwForce() : nonbondedMethod(NoCutoff), sigmaCombiningRule("CUBIC-MEAN"), epsilonCombiningRule("HHG"), cutoff(1.0e+10), useDispersionCorrection(true) {
}
int AmoebaVdwForce::addParticle(int parentIndex, double sigma, double epsilon, double reductionFactor ) {
int AmoebaVdwForce::addParticle(int parentIndex, double sigma, double epsilon, double reductionFactor) {
parameters.push_back(VdwInfo(parentIndex, sigma, epsilon, reductionFactor));
return parameters.size()-1;
}
void AmoebaVdwForce::getParticleParameters(int particleIndex, int& parentIndex,
double& sigma, double& epsilon, double& reductionFactor ) const {
double& sigma, double& epsilon, double& reductionFactor) const {
parentIndex = parameters[particleIndex].parentIndex;
sigma = parameters[particleIndex].sigma;
epsilon = parameters[particleIndex].epsilon;
......@@ -55,14 +55,14 @@ void AmoebaVdwForce::getParticleParameters(int particleIndex, int& parentIndex,
}
void AmoebaVdwForce::setParticleParameters(int particleIndex, int parentIndex,
double sigma, double epsilon, double reductionFactor ) {
double sigma, double epsilon, double reductionFactor) {
parameters[particleIndex].parentIndex = parentIndex;
parameters[particleIndex].sigma = sigma;
parameters[particleIndex].epsilon = epsilon;
parameters[particleIndex].reductionFactor = reductionFactor;
}
void AmoebaVdwForce::setSigmaCombiningRule( const std::string& inputSigmaCombiningRule ) {
void AmoebaVdwForce::setSigmaCombiningRule(const std::string& inputSigmaCombiningRule) {
sigmaCombiningRule = inputSigmaCombiningRule;
}
......@@ -70,7 +70,7 @@ const std::string& AmoebaVdwForce::getSigmaCombiningRule() const {
return sigmaCombiningRule;
}
void AmoebaVdwForce::setEpsilonCombiningRule( const std::string& inputEpsilonCombiningRule ) {
void AmoebaVdwForce::setEpsilonCombiningRule(const std::string& inputEpsilonCombiningRule) {
epsilonCombiningRule = inputEpsilonCombiningRule;
}
......@@ -78,31 +78,31 @@ const std::string& AmoebaVdwForce::getEpsilonCombiningRule() const {
return epsilonCombiningRule;
}
void AmoebaVdwForce::setParticleExclusions( int particleIndex, const std::vector< int >& inputExclusions ) {
void AmoebaVdwForce::setParticleExclusions(int particleIndex, const std::vector< int >& inputExclusions) {
if( exclusions.size() < parameters.size() ){
exclusions.resize( parameters.size() );
if (exclusions.size() < parameters.size()) {
exclusions.resize(parameters.size());
}
if( static_cast<int>(exclusions.size()) < particleIndex ){
exclusions.resize( particleIndex + 10 );
if (static_cast<int>(exclusions.size()) < particleIndex) {
exclusions.resize(particleIndex + 10);
}
for( unsigned int ii = 0; ii < inputExclusions.size(); ii++ ){
exclusions[particleIndex].push_back( inputExclusions[ii] );
for (unsigned int ii = 0; ii < inputExclusions.size(); ii++) {
exclusions[particleIndex].push_back(inputExclusions[ii]);
}
}
void AmoebaVdwForce::getParticleExclusions( int particleIndex, std::vector< int >& outputExclusions ) const {
void AmoebaVdwForce::getParticleExclusions(int particleIndex, std::vector< int >& outputExclusions) const {
if( particleIndex < static_cast<int>(exclusions.size()) ){
outputExclusions.resize( exclusions[particleIndex].size() );
for( unsigned int ii = 0; ii < exclusions[particleIndex].size(); ii++ ){
if (particleIndex < static_cast<int>(exclusions.size())) {
outputExclusions.resize(exclusions[particleIndex].size());
for (unsigned int ii = 0; ii < exclusions[particleIndex].size(); ii++) {
outputExclusions[ii] = exclusions[particleIndex][ii];
}
}
}
void AmoebaVdwForce::setCutoff( double inputCutoff ){
void AmoebaVdwForce::setCutoff(double inputCutoff) {
cutoff = inputCutoff;
}
......
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForce.cpp
View file @ f11bafd9
......@@ -48,17 +48,17 @@ AmoebaWcaDispersionForce::AmoebaWcaDispersionForce() {
dispoff = 0.26;
}
int AmoebaWcaDispersionForce::addParticle( double radius, double epsilon ) {
parameters.push_back(WcaDispersionInfo( radius, epsilon));
int AmoebaWcaDispersionForce::addParticle(double radius, double epsilon) {
parameters.push_back(WcaDispersionInfo(radius, epsilon));
return parameters.size()-1;
}
void AmoebaWcaDispersionForce::getParticleParameters(int particleIndex, double& radius, double& epsilon ) const {
void AmoebaWcaDispersionForce::getParticleParameters(int particleIndex, double& radius, double& epsilon) const {
radius = parameters[particleIndex].radius;
epsilon = parameters[particleIndex].epsilon;
}
void AmoebaWcaDispersionForce::setParticleParameters(int particleIndex, double radius, double epsilon ) {
void AmoebaWcaDispersionForce::setParticleParameters(int particleIndex, double radius, double epsilon) {
parameters[particleIndex].radius = radius;
parameters[particleIndex].epsilon = epsilon;
}
......@@ -95,35 +95,35 @@ double AmoebaWcaDispersionForce::getSlevy() const {
return slevy;
}
void AmoebaWcaDispersionForce::setEpso( double inputEpso ){
void AmoebaWcaDispersionForce::setEpso(double inputEpso) {
epso = inputEpso;
}
void AmoebaWcaDispersionForce::setEpsh( double inputEpsh ){
void AmoebaWcaDispersionForce::setEpsh(double inputEpsh) {
epsh = inputEpsh;
}
void AmoebaWcaDispersionForce::setRmino( double inputRmino ){
void AmoebaWcaDispersionForce::setRmino(double inputRmino) {
rmino = inputRmino;
}
void AmoebaWcaDispersionForce::setRminh( double inputRminh ){
void AmoebaWcaDispersionForce::setRminh(double inputRminh) {
rminh = inputRminh;
}
void AmoebaWcaDispersionForce::setAwater( double inputAwater ){
void AmoebaWcaDispersionForce::setAwater(double inputAwater) {
awater = inputAwater;
}
void AmoebaWcaDispersionForce::setShctd( double inputShctd ){
void AmoebaWcaDispersionForce::setShctd(double inputShctd) {
shctd = inputShctd;
}
void AmoebaWcaDispersionForce::setDispoff( double inputDispoff ){
void AmoebaWcaDispersionForce::setDispoff(double inputDispoff) {
dispoff = inputDispoff;
}
void AmoebaWcaDispersionForce::setSlevy( double inputSlevy ){
void AmoebaWcaDispersionForce::setSlevy(double inputSlevy) {
slevy = inputSlevy;
}
......
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
View file @ f11bafd9
......@@ -61,15 +61,15 @@ double AmoebaWcaDispersionForceImpl::calcForcesAndEnergy(ContextImpl& context, b
return kernel.getAs<CalcAmoebaWcaDispersionForceKernel>().execute(context, includeForces, includeEnergy);
return 0.0;
}
void AmoebaWcaDispersionForceImpl::getMaximumDispersionEnergy( const AmoebaWcaDispersionForce& force, int particleIndex, double& maxDispersionEnergy ) {
void AmoebaWcaDispersionForceImpl::getMaximumDispersionEnergy(const AmoebaWcaDispersionForce& force, int particleIndex, double& maxDispersionEnergy) {
const double pi = 3.1415926535897;
// from last loop in subroutine knp in ksolv.f
double rdisp, epsi;
force.getParticleParameters( particleIndex, rdisp, epsi );
if( epsi <= 0.0 || rdisp <= 0.0 ){
force.getParticleParameters(particleIndex, rdisp, epsi);
if (epsi <= 0.0 || rdisp <= 0.0) {
maxDispersionEnergy = 0.0;
return;
}
......@@ -104,32 +104,27 @@ void AmoebaWcaDispersionForceImpl::getMaximumDispersionEnergy( const AmoebaWcaDi
double rdisp11 = rdisp7*rdisp3*rdisp;
double cdisp;
if( rdisp < rmixh) {
if (rdisp < rmixh) {
cdisp = -4.0*pi*emixh*(rmixh3-rdisp3)/3.0 - emixh*18.0/11.0*rmixh3*pi;
} else {
cdisp = 2.0*pi*(2.0*rmixh7-11.0*rdisp7)*ah/ (11.0*rdisp11);
}
cdisp *= 2.0;
if (rdisp < rmixo ) {
if (rdisp < rmixo) {
cdisp -= 4.0*pi*emixo*(rmixo3-rdisp3)/3.0;
cdisp -= emixo*18.0/11.0*rmixo3*pi;
} else {
cdisp += 2.0*pi*(2.0*rmixo7-11.0*rdisp7) * ao/(11.0*rdisp11);
}
maxDispersionEnergy = force.getSlevy()*force.getAwater()*cdisp;
// (void) fprintf( stderr,"Wca %5d %14.7e %14.7e %14.7e %14.7e %14.7e %14.7e %14.7e %14.7e\n",
// particleIndex, rdisp,rmini,epsi, emixh,rmixh,emixo,rmixo,cdisp );
return;
}
double AmoebaWcaDispersionForceImpl::getTotalMaximumDispersionEnergy( const AmoebaWcaDispersionForce& force ){
double AmoebaWcaDispersionForceImpl::getTotalMaximumDispersionEnergy(const AmoebaWcaDispersionForce& force) {
double totalMaximumDispersionEnergy = 0.0;
for( int ii = 0; ii < force.getNumParticles(); ii++ ){
for (int ii = 0; ii < force.getNumParticles(); ii++) {
double maximumDispersionEnergy;
getMaximumDispersionEnergy( force, ii, maximumDispersionEnergy );
getMaximumDispersionEnergy(force, ii, maximumDispersionEnergy);
totalMaximumDispersionEnergy += maximumDispersionEnergy;
}
return totalMaximumDispersionEnergy;
......
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @ f11bafd9
......@@ -774,16 +774,16 @@ public:
vector<double> dipole1, dipole2, quadrupole1, quadrupole2;
force.getMultipoleParameters(particle1, charge1, dipole1, quadrupole1, axis1, multipole11, multipole21, multipole31, thole1, damping1, polarity1);
force.getMultipoleParameters(particle2, charge2, dipole2, quadrupole2, axis2, multipole12, multipole22, multipole32, thole2, damping2, polarity2);
if (charge1 != charge2 || thole1 != thole2 || damping1 != damping2 || polarity1 != polarity2 || axis1 != axis2){
if (charge1 != charge2 || thole1 != thole2 || damping1 != damping2 || polarity1 != polarity2 || axis1 != axis2) {
return false;
}
for (int i = 0; i < (int) dipole1.size(); ++i){
if (dipole1[i] != dipole2[i]){
for (int i = 0; i < (int) dipole1.size(); ++i) {
if (dipole1[i] != dipole2[i]) {
return false;
}
}
for (int i = 0; i < (int) quadrupole1.size(); ++i){
if (quadrupole1[i] != quadrupole2[i]){
for (int i = 0; i < (int) quadrupole1.size(); ++i) {
if (quadrupole1[i] != quadrupole2[i]) {
return false;
}
}
......
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
View file @ f11bafd9
......@@ -343,7 +343,7 @@ public:
* @param outputElectrostaticPotential output potential
*/
void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
std::vector< double >& outputElectrostaticPotential );
std::vector< double >& outputElectrostaticPotential);
/**
* Get the system multipole moments
......@@ -353,7 +353,7 @@ public:
* dipole_x, dipole_y, dipole_z,
* quadrupole_xx, quadrupole_xy, quadrupole_xz,
* quadrupole_yx, quadrupole_yy, quadrupole_yz,
* quadrupole_zx, quadrupole_zy, quadrupole_zz )
* quadrupole_zx, quadrupole_zy, quadrupole_zz)
*/
void getSystemMultipoleMoments(ContextImpl& context, std::vector<double>& outputMultipoleMoments);
/**
......
plugins/amoeba/platforms/cuda/src/kernels/bicubic.cu
View file @ f11bafd9
......@@ -26,13 +26,13 @@ __device__ void bicubic(real4 y, real4 y1i, real4 y2i, real4 y12i, real x1, real
-2.0f*y12.x - y12.y - y12.z - 2.0f*y12.w;
c[3][0] = 2.0f*(y.x - y.y) + y1.x + y1.y;
c[3][1] = 2.0f*(y2.x - y2.y) + y12.x + y12.y;
c[3][2] = 6.0f*( y.y - y.x + y.w - y.z) +
c[3][2] = 6.0f*(y.y - y.x + y.w - y.z) +
3.0f*(y1.z + y1.w - y1.x - y1.y) +
2.0f*( 2.0f*(y2.y - y2.x) + y2.z - y2.w) +
2.0f*(2.0f*(y2.y - y2.x) + y2.z - y2.w) +
-2.0f*(y12.x + y12.y) - y12.z - y12.w;
c[3][3] = 4.0f*( y.x - y.y + y.z - y.w) +
2.0f*( y1.x + y1.y - y1.z - y1.w) +
2.0f*( y2.x - y2.y - y2.z + y2.w) +
c[3][3] = 4.0f*( y.x - y.y + y.z - y.w) +
2.0f*(y1.x + y1.y - y1.z - y1.w) +
2.0f*(y2.x - y2.y - y2.z + y2.w) +
y12.x + y12.y + y12.z + y12.w;
real t = (x1-x1l) / (x1u-x1l);
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaAngleForce.cpp
View file @ f11bafd9
......@@ -66,7 +66,7 @@ const double TOL = 1e-5;
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
static void crossProductVector3(double* vectorX, double* vectorY, double* vectorZ) {
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
......@@ -75,26 +75,19 @@ static void crossProductVector3( double* vectorX, double* vectorY, double* vecto
return;
}
static void getPrefactorsGivenAngleCosine( double cosine, double idealAngle, double quadraticK, double cubicK,
double quarticK, double penticK, double sexticK,
double* dEdR, double* energyTerm, FILE* log ) {
static void getPrefactorsGivenAngleCosine(double cosine, double idealAngle, double quadraticK, double cubicK,
double quarticK, double penticK, double sexticK,
double* dEdR, double* energyTerm) {
double angle;
if( cosine >= 1.0 ){
if (cosine >= 1.0) {
angle = 0.0f;
} else if( cosine <= -1.0 ){
} else if (cosine <= -1.0) {
angle = RADIAN*PI_M;
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "getPrefactorsGivenAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealAngle );
(void) fflush( log );
}
#endif
double deltaIdeal = angle - idealAngle;
double deltaIdeal2 = deltaIdeal*deltaIdeal;
double deltaIdeal3 = deltaIdeal*deltaIdeal2;
......@@ -102,11 +95,11 @@ static void getPrefactorsGivenAngleCosine( double cosine, double idealAngle, dou
// deltaIdeal = r - r_0
*dEdR = ( 2.0 +
3.0*cubicK* deltaIdeal +
4.0*quarticK*deltaIdeal2 +
5.0*penticK* deltaIdeal3 +
6.0*sexticK* deltaIdeal4 );
*dEdR = (2.0 +
3.0*cubicK* deltaIdeal +
4.0*quarticK*deltaIdeal2 +
5.0*penticK* deltaIdeal3 +
6.0*sexticK* deltaIdeal4 );
*dEdR *= RADIAN*quadraticK*deltaIdeal;
......@@ -121,30 +114,22 @@ static void getPrefactorsGivenAngleCosine( double cosine, double idealAngle, dou
}
static void computeAmoebaAngleForce(int bondIndex, std::vector<Vec3>& positions, AmoebaAngleForce& amoebaAngleForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
std::vector<Vec3>& forces, double* energy) {
int particle1, particle2, particle3;
double idealAngle;
double quadraticK;
amoebaAngleForce.getAngleParameters(bondIndex, particle1, particle2, particle3, idealAngle, quadraticK );
amoebaAngleForce.getAngleParameters(bondIndex, particle1, particle2, particle3, idealAngle, quadraticK);
double cubicK = amoebaAngleForce.getAmoebaGlobalAngleCubic();
double quarticK = amoebaAngleForce.getAmoebaGlobalAngleQuartic();
double penticK = amoebaAngleForce.getAmoebaGlobalAnglePentic();
double sexticK = amoebaAngleForce.getAmoebaGlobalAngleSextic();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaAngleForce: bond %d [%d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, idealAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
(void) fflush( log );
}
#endif
double deltaR[2][3];
double r2_0 = 0.0;
double r2_1 = 0.0;
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[0][ii] = positions[particle1][ii] - positions[particle2][ii];
r2_0 += deltaR[0][ii]*deltaR[0][ii];
......@@ -155,33 +140,26 @@ static void computeAmoebaAngleForce(int bondIndex, std::vector<Vec3>& positions
}
double pVector[3];
crossProductVector3( deltaR[0], deltaR[1], pVector );
double rp = sqrt( pVector[0]*pVector[0] + pVector[1]*pVector[1] + pVector[2]*pVector[2] );
if( rp < 1.0e-06 ){
crossProductVector3(deltaR[0], deltaR[1], pVector);
double rp = sqrt(pVector[0]*pVector[0] + pVector[1]*pVector[1] + pVector[2]*pVector[2]);
if (rp < 1.0e-06) {
rp = 1.0e-06;
}
double dot = deltaR[0][0]*deltaR[1][0] + deltaR[0][1]*deltaR[1][1] + deltaR[0][2]*deltaR[1][2];
double cosine = dot/sqrt(r2_0*r2_1);
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "dot=%10.3e r2_0=%10.3e r2_1=%10.3e\n", dot, r2_0, r2_1 );
(void) fflush( log );
}
#endif
double dEdR;
double energyTerm;
getPrefactorsGivenAngleCosine( cosine, idealAngle, quadraticK, cubicK,
quarticK, penticK, sexticK, &dEdR, &energyTerm, log );
getPrefactorsGivenAngleCosine(cosine, idealAngle, quadraticK, cubicK,
quarticK, penticK, sexticK, &dEdR, &energyTerm);
double termA = -dEdR/(r2_0*rp);
double termC = dEdR/(r2_1*rp);
double deltaCrossP[3][3];
crossProductVector3( deltaR[0], pVector, deltaCrossP[0] );
crossProductVector3( deltaR[1], pVector, deltaCrossP[2] );
for( int ii = 0; ii < 3; ii++ ){
crossProductVector3(deltaR[0], pVector, deltaCrossP[0]);
crossProductVector3(deltaR[1], pVector, deltaCrossP[2]);
for (int ii = 0; ii < 3; ii++) {
deltaCrossP[0][ii] *= termA;
deltaCrossP[2][ii] *= termC;
deltaCrossP[1][ii] = -1.0*(deltaCrossP[0][ii] + deltaCrossP[2][ii]);
......@@ -202,72 +180,51 @@ static void computeAmoebaAngleForce(int bondIndex, std::vector<Vec3>& positions
*energy += energyTerm;
}
static void computeAmoebaAngleForces( Context& context, AmoebaAngleForce& amoebaAngleForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
static void computeAmoebaAngleForces(Context& context, AmoebaAngleForce& amoebaAngleForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
expectedForces.resize(positions.size());
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
for (unsigned int ii = 0; ii < expectedForces.size(); ii++) {
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaAngleForce.getNumAngles(); ii++ ){
computeAmoebaAngleForce(ii, positions, amoebaAngleForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaAngleForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
for (int ii = 0; ii < amoebaAngleForce.getNumAngles(); ii++) {
computeAmoebaAngleForce(ii, positions, amoebaAngleForce, expectedForces, expectedEnergy);
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaAngleForce& amoebaAngleForce,
double tolerance, const std::string& idString, FILE* log) {
void compareWithExpectedForceAndEnergy(Context& context, AmoebaAngleForce& amoebaAngleForce,
double tolerance, const std::string& idString) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaAngleForces( context, amoebaAngleForce, expectedForces, &expectedEnergy, log );
computeAmoebaAngleForces(context, amoebaAngleForce, expectedForces, &expectedEnergy);
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
}
void testOneAngle( FILE* log ) {
void testOneAngle() {
System system;
int numberOfParticles = 3;
for( int ii = 0; ii < numberOfParticles; ii++ ){
for (int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
......@@ -289,7 +246,7 @@ void testOneAngle( FILE* log ) {
amoebaAngleForce->setAmoebaGlobalAngleSextic(sexticK);
system.addForce(amoebaAngleForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
std::vector<Vec3> positions(numberOfParticles);
......@@ -298,7 +255,7 @@ void testOneAngle( FILE* log ) {
positions[2] = Vec3(0, 0, 1);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaAngleForce, TOL, "testOneAngle", log );
compareWithExpectedForceAndEnergy(context, *amoebaAngleForce, TOL, "testOneAngle");
// Try changing the angle parameters and make sure it's still correct.
......@@ -306,14 +263,14 @@ void testOneAngle( FILE* log ) {
bool exceptionThrown = false;
try {
// This should throw an exception.
compareWithExpectedForceAndEnergy( context, *amoebaAngleForce, TOL, "testOneAngle", log );
compareWithExpectedForceAndEnergy(context, *amoebaAngleForce, TOL, "testOneAngle");
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaAngleForce->updateParametersInContext(context);
compareWithExpectedForceAndEnergy( context, *amoebaAngleForce, TOL, "testOneAngle", log );
compareWithExpectedForceAndEnergy(context, *amoebaAngleForce, TOL, "testOneAngle");
}
int main(int argc, char* argv[]) {
......@@ -322,8 +279,7 @@ int main(int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneAngle( log );
testOneAngle();
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaBondForce.cpp
View file @ f11bafd9
......@@ -48,22 +48,22 @@ extern "C" void registerAmoebaCudaKernelFactories();
const double TOL = 1e-5;
static void computeAmoebaBondForce(int bondIndex, std::vector<Vec3>& positions, AmoebaBondForce& amoebaBondForce,
std::vector<Vec3>& forces, double* energy ) {
std::vector<Vec3>& forces, double* energy) {
int particle1, particle2;
double bondLength;
double quadraticK;
double cubicK = amoebaBondForce.getAmoebaGlobalBondCubic();
double quarticK = amoebaBondForce.getAmoebaGlobalBondQuartic();
amoebaBondForce.getBondParameters(bondIndex, particle1, particle2, bondLength, quadraticK );
amoebaBondForce.getBondParameters(bondIndex, particle1, particle2, bondLength, quadraticK);
double deltaR[3];
double r2 = 0.0;
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[ii] = positions[particle2][ii] - positions[particle1][ii];
r2 += deltaR[ii]*deltaR[ii];
}
double r = sqrt( r2 );
double r = sqrt(r2);
double bondDelta = (r - bondLength);
double bondDelta2 = bondDelta*bondDelta;
......@@ -83,66 +83,43 @@ static void computeAmoebaBondForce(int bondIndex, std::vector<Vec3>& positions,
}
static void computeAmoebaBondForces( Context& context, AmoebaBondForce& amoebaBondForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
static void computeAmoebaBondForces(Context& context, AmoebaBondForce& amoebaBondForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
expectedForces.resize(positions.size());
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
for (unsigned int ii = 0; ii < expectedForces.size(); ii++) {
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaBondForce.getNumBonds(); ii++ ){
computeAmoebaBondForce(ii, positions, amoebaBondForce, expectedForces, expectedEnergy );
for (int ii = 0; ii < amoebaBondForce.getNumBonds(); ii++) {
computeAmoebaBondForce(ii, positions, amoebaBondForce, expectedForces, expectedEnergy);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaBondForces: expected energy=%15.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%15.7e %15.7e %15.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaBondForce& amoebaBondForce, double tolerance, const std::string& idString, FILE* log) {
void compareWithExpectedForceAndEnergy(Context& context, AmoebaBondForce& amoebaBondForce, double tolerance, const std::string& idString) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaBondForces( context, amoebaBondForce, expectedForces, &expectedEnergy, NULL );
computeAmoebaBondForces(context, amoebaBondForce, expectedForces, &expectedEnergy);
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaBondForces: expected energy=%15.7e %15.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%15.7e %15.7e %15.7e] [%15.7e %15.7e %15.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
}
void testOneBond( FILE* log ) {
void testOneBond() {
System system;
......@@ -157,22 +134,22 @@ void testOneBond( FILE* log ) {
double quadraticK = 1.0;
double cubicK = 2.0;
double quarticicK = 3.0;
amoebaBondForce->setAmoebaGlobalBondCubic( cubicK );
amoebaBondForce->setAmoebaGlobalBondQuartic( quarticicK );
amoebaBondForce->setAmoebaGlobalBondCubic(cubicK);
amoebaBondForce->setAmoebaGlobalBondQuartic(quarticicK);
amoebaBondForce->addBond(0, 1, bondLength, quadraticK);
system.addForce(amoebaBondForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
std::vector<Vec3> positions(2);
positions[0] = Vec3(0, 1, 0);
positions[1] = Vec3(0, 0, 0);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaBondForce, TOL, "testOneBond", log );
compareWithExpectedForceAndEnergy(context, *amoebaBondForce, TOL, "testOneBond");
}
void testTwoBond( FILE* log ) {
void testTwoBond() {
System system;
......@@ -188,14 +165,14 @@ void testTwoBond( FILE* log ) {
double quadraticK = 1.0;
double cubicK = 2.0;
double quarticicK = 3.0;
amoebaBondForce->setAmoebaGlobalBondCubic( cubicK );
amoebaBondForce->setAmoebaGlobalBondQuartic( quarticicK );
amoebaBondForce->setAmoebaGlobalBondCubic(cubicK);
amoebaBondForce->setAmoebaGlobalBondQuartic(quarticicK);
amoebaBondForce->addBond(0, 1, bondLength, quadraticK);
amoebaBondForce->addBond(1, 2, bondLength, quadraticK);
system.addForce(amoebaBondForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
//Context context(system, integrator, platform );
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
//Context context(system, integrator, platform);
std::vector<Vec3> positions(3);
positions[0] = Vec3(0, 1, 0);
......@@ -203,7 +180,7 @@ void testTwoBond( FILE* log ) {
positions[2] = Vec3(1, 0, 1);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaBondForce, TOL, "testTwoBond", log );
compareWithExpectedForceAndEnergy(context, *amoebaBondForce, TOL, "testTwoBond");
// Try changing the bond parameters and make sure it's still correct.
......@@ -212,14 +189,14 @@ void testTwoBond( FILE* log ) {
bool exceptionThrown = false;
try {
// This should throw an exception.
compareWithExpectedForceAndEnergy( context, *amoebaBondForce, TOL, "testTwoBond", log );
compareWithExpectedForceAndEnergy(context, *amoebaBondForce, TOL, "testTwoBond");
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaBondForce->updateParametersInContext(context);
compareWithExpectedForceAndEnergy( context, *amoebaBondForce, TOL, "testTwoBond", log );
compareWithExpectedForceAndEnergy(context, *amoebaBondForce, TOL, "testTwoBond");
}
int main(int argc, char* argv[]) {
......@@ -228,8 +205,7 @@ int main(int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testTwoBond( log );
testTwoBond();
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaGeneralizedKirkwoodForce.cpp
View file @ f11bafd9
......@@ -64,10 +64,10 @@ static void setupMultipoleAmmonia(System& system, AmoebaGeneralizedKirkwoodForce
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
int numberOfParticles = 8;
 
amoebaMultipoleForce->setNonbondedMethod( AmoebaMultipoleForce::NoCutoff );
amoebaMultipoleForce->setPolarizationType( polarizationType );
amoebaMultipoleForce->setMutualInducedTargetEpsilon( 1.0e-06 );
amoebaMultipoleForce->setMutualInducedMaxIterations( 500 );
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::NoCutoff);
amoebaMultipoleForce->setPolarizationType(polarizationType);
amoebaMultipoleForce->setMutualInducedTargetEpsilon(1.0e-06);
amoebaMultipoleForce->setMutualInducedMaxIterations(500);
 
std::vector<double> nitrogenMolecularDipole(3);
std::vector<double> nitrogenMolecularQuadrupole(9);
......@@ -88,8 +88,8 @@ static void setupMultipoleAmmonia(System& system, AmoebaGeneralizedKirkwoodForce
 
// first N
 
system.addParticle( 1.4007000e+01 );
amoebaMultipoleForce->addMultipole( -5.7960000e-01, nitrogenMolecularDipole, nitrogenMolecularQuadrupole, 2, 1, 2, 3, 3.9000000e-01, 3.1996314e-01, 1.0730000e-03 );
system.addParticle(1.4007000e+01);
amoebaMultipoleForce->addMultipole(-5.7960000e-01, nitrogenMolecularDipole, nitrogenMolecularQuadrupole, 2, 1, 2, 3, 3.9000000e-01, 3.1996314e-01, 1.0730000e-03);
 
// 3 H attached to first N
 
......@@ -109,181 +109,181 @@ static void setupMultipoleAmmonia(System& system, AmoebaGeneralizedKirkwoodForce
hydrogenMolecularQuadrupole[7] = 0.0000000e+00;
hydrogenMolecularQuadrupole[8] = 2.4549167e-06;
 
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 2, 3, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 1, 3, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 1, 2, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
system.addParticle(1.0080000e+00);
system.addParticle(1.0080000e+00);
system.addParticle(1.0080000e+00);
amoebaMultipoleForce->addMultipole(1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 2, 3, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04);
amoebaMultipoleForce->addMultipole(1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 1, 3, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04);
amoebaMultipoleForce->addMultipole(1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 1, 2, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04);
 
// second N
 
system.addParticle( 1.4007000e+01 );
amoebaMultipoleForce->addMultipole( -5.7960000e-01, nitrogenMolecularDipole, nitrogenMolecularQuadrupole, 2, 5, 6, 7, 3.9000000e-01, 3.1996314e-01, 1.0730000e-03 );
system.addParticle( 1.4007000e+01);
amoebaMultipoleForce->addMultipole( -5.7960000e-01, nitrogenMolecularDipole, nitrogenMolecularQuadrupole, 2, 5, 6, 7, 3.9000000e-01, 3.1996314e-01, 1.0730000e-03);
 
// 3 H attached to second N
 
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 6, 7, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 5, 7, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 5, 6, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
system.addParticle( 1.0080000e+00);
system.addParticle( 1.0080000e+00);
system.addParticle( 1.0080000e+00);
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 6, 7, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04);
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 5, 7, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04);
amoebaMultipoleForce->addMultipole( 1.9320000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 5, 6, 3.9000000e-01, 2.8135002e-01, 4.9600000e-04);
 
// covalent maps
 
std::vector< int > covalentMap;
covalentMap.resize(0);
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 0, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(1);
covalentMap.push_back(2);
covalentMap.push_back(3);
amoebaMultipoleForce->setCovalentMap(0, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 0, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(0);
covalentMap.push_back(1);
covalentMap.push_back(2);
covalentMap.push_back(3);
amoebaMultipoleForce->setCovalentMap(0, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 0 );
amoebaMultipoleForce->setCovalentMap( 1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(0);
amoebaMultipoleForce->setCovalentMap(1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.push_back(2);
covalentMap.push_back(3);
amoebaMultipoleForce->setCovalentMap(1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(0);
covalentMap.push_back(1);
covalentMap.push_back(2);
covalentMap.push_back(3);
amoebaMultipoleForce->setCovalentMap(1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 0 );
amoebaMultipoleForce->setCovalentMap( 2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(0);
amoebaMultipoleForce->setCovalentMap(2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 1 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.push_back(1);
covalentMap.push_back(3);
amoebaMultipoleForce->setCovalentMap(2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(0);
covalentMap.push_back(1);
covalentMap.push_back(2);
covalentMap.push_back(3);
amoebaMultipoleForce->setCovalentMap(2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 0 );
amoebaMultipoleForce->setCovalentMap( 3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(0);
amoebaMultipoleForce->setCovalentMap(3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
amoebaMultipoleForce->setCovalentMap( 3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.push_back(1);
covalentMap.push_back(2);
amoebaMultipoleForce->setCovalentMap(3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(0);
covalentMap.push_back(1);
covalentMap.push_back(2);
covalentMap.push_back(3);
amoebaMultipoleForce->setCovalentMap(3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 4, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(5);
covalentMap.push_back(6);
covalentMap.push_back(7);
amoebaMultipoleForce->setCovalentMap(4, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 4, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(4);
covalentMap.push_back(5);
covalentMap.push_back(6);
covalentMap.push_back(7);
amoebaMultipoleForce->setCovalentMap(4, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 4 );
amoebaMultipoleForce->setCovalentMap( 5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(4);
amoebaMultipoleForce->setCovalentMap(5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.push_back(6);
covalentMap.push_back(7);
amoebaMultipoleForce->setCovalentMap(5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(4);
covalentMap.push_back(5);
covalentMap.push_back(6);
covalentMap.push_back(7);
amoebaMultipoleForce->setCovalentMap(5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 4 );
amoebaMultipoleForce->setCovalentMap( 6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(4);
amoebaMultipoleForce->setCovalentMap(6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 5 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.push_back(5);
covalentMap.push_back(7);
amoebaMultipoleForce->setCovalentMap(6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(4);
covalentMap.push_back(5);
covalentMap.push_back(6);
covalentMap.push_back(7);
amoebaMultipoleForce->setCovalentMap(6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 4 );
amoebaMultipoleForce->setCovalentMap( 7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.push_back(4);
amoebaMultipoleForce->setCovalentMap(7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
amoebaMultipoleForce->setCovalentMap( 7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.push_back(5);
covalentMap.push_back(6);
amoebaMultipoleForce->setCovalentMap(7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap);
 
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.push_back(4);
covalentMap.push_back(5);
covalentMap.push_back(6);
covalentMap.push_back(7);
amoebaMultipoleForce->setCovalentMap(7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap);
system.addForce(amoebaMultipoleForce);
 
// GK force
 
amoebaGeneralizedKirkwoodForce->setSolventDielectric( 7.8300000e+01 );
amoebaGeneralizedKirkwoodForce->setSoluteDielectric( 1.0000000e+00 );
amoebaGeneralizedKirkwoodForce->setIncludeCavityTerm( includeCavityTerm );
amoebaGeneralizedKirkwoodForce->setSolventDielectric( 7.8300000e+01);
amoebaGeneralizedKirkwoodForce->setSoluteDielectric( 1.0000000e+00);
amoebaGeneralizedKirkwoodForce->setIncludeCavityTerm(includeCavityTerm);
 
// addParticle: charge, radius, scalingFactor
 
for( unsigned int ii = 0; ii < 2; ii++ ){
amoebaGeneralizedKirkwoodForce->addParticle( -5.7960000e-01, 1.5965000e-01, 6.9000000e-01 );
amoebaGeneralizedKirkwoodForce->addParticle( 1.9320000e-01, 1.2360000e-01, 6.9000000e-01 );
amoebaGeneralizedKirkwoodForce->addParticle( 1.9320000e-01, 1.2360000e-01, 6.9000000e-01 );
amoebaGeneralizedKirkwoodForce->addParticle( 1.9320000e-01, 1.2360000e-01, 6.9000000e-01 );
for (unsigned int ii = 0; ii < 2; ii++) {
amoebaGeneralizedKirkwoodForce->addParticle( -5.7960000e-01, 1.5965000e-01, 6.9000000e-01);
amoebaGeneralizedKirkwoodForce->addParticle( 1.9320000e-01, 1.2360000e-01, 6.9000000e-01);
amoebaGeneralizedKirkwoodForce->addParticle( 1.9320000e-01, 1.2360000e-01, 6.9000000e-01);
amoebaGeneralizedKirkwoodForce->addParticle( 1.9320000e-01, 1.2360000e-01, 6.9000000e-01);
}
system.addForce(amoebaGeneralizedKirkwoodForce);
}
 
static void getForcesEnergyMultipoleAmmonia(Context& context, std::vector<Vec3>& forces, double& energy, FILE* log) {
static void getForcesEnergyMultipoleAmmonia(Context& context, std::vector<Vec3>& forces, double& energy) {
std::vector<Vec3> positions(context.getSystem().getNumParticles());
 
positions[0] = Vec3( 1.5927280e-01, 1.7000000e-06, 1.6491000e-03 );
positions[1] = Vec3( 2.0805540e-01, -8.1258800e-02, 3.7282500e-02 );
positions[2] = Vec3( 2.0843610e-01, 8.0953200e-02, 3.7462200e-02 );
positions[3] = Vec3( 1.7280780e-01, 2.0730000e-04, -9.8741700e-02 );
positions[4] = Vec3( -1.6743680e-01, 1.5900000e-05, -6.6149000e-03 );
positions[5] = Vec3( -2.0428260e-01, 8.1071500e-02, 4.1343900e-02 );
positions[6] = Vec3( -6.7308300e-02, 1.2800000e-05, 1.0623300e-02 );
positions[7] = Vec3( -2.0426290e-01, -8.1231400e-02, 4.1033500e-02 );
positions[0] = Vec3( 1.5927280e-01, 1.7000000e-06, 1.6491000e-03);
positions[1] = Vec3( 2.0805540e-01, -8.1258800e-02, 3.7282500e-02);
positions[2] = Vec3( 2.0843610e-01, 8.0953200e-02, 3.7462200e-02);
positions[3] = Vec3( 1.7280780e-01, 2.0730000e-04, -9.8741700e-02);
positions[4] = Vec3( -1.6743680e-01, 1.5900000e-05, -6.6149000e-03);
positions[5] = Vec3( -2.0428260e-01, 8.1071500e-02, 4.1343900e-02);
positions[6] = Vec3( -6.7308300e-02, 1.2800000e-05, 1.0623300e-02);
positions[7] = Vec3( -2.0426290e-01, -8.1231400e-02, 4.1033500e-02);
 
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
......@@ -293,8 +293,8 @@ static void getForcesEnergyMultipoleAmmonia(Context& context, std::vector<Vec3>&
 
// setup for villin
 
static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::PolarizationType polarizationType,
int includeCavityTerm, std::vector<Vec3>& forces, double& energy, FILE* log ){
static void setupAndGetForcesEnergyMultipoleVillin(AmoebaMultipoleForce::PolarizationType polarizationType,
int includeCavityTerm, std::vector<Vec3>& forces, double& energy) {
 
// beginning of Multipole setup
 
......@@ -303,13 +303,13 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
int numberOfParticles = 596;
 
amoebaMultipoleForce->setNonbondedMethod( AmoebaMultipoleForce::NoCutoff );
amoebaMultipoleForce->setPolarizationType( polarizationType );
amoebaMultipoleForce->setMutualInducedTargetEpsilon( 1.0e-06 );
amoebaMultipoleForce->setMutualInducedMaxIterations( 500 );
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::NoCutoff);
amoebaMultipoleForce->setPolarizationType(polarizationType);
amoebaMultipoleForce->setMutualInducedTargetEpsilon(1.0e-06);
amoebaMultipoleForce->setMutualInducedMaxIterations(500);
 
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
system.addParticle( 1.0 );
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
 
static const double multipoleData[] = {
......@@ -927,7 +927,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
std::vector<double> quadrupole(9);
unsigned int entriesPerParticle = 21;
const double* data = multipoleData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
 
dipole[0] = data[dipoleIndex + 0];
dipole[1] = data[dipoleIndex + 1];
......@@ -943,9 +943,9 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
quadrupole[7] = data[quadrupoleIndex + 7];
quadrupole[8] = data[quadrupoleIndex + 8];
 
amoebaMultipoleForce->addMultipole( data[chargeIndex], dipole, quadrupole, static_cast<int>(data[axisTypeIndex]),
amoebaMultipoleForce->addMultipole(data[chargeIndex], dipole, quadrupole, static_cast<int>(data[axisTypeIndex]),
static_cast<int>(data[multipoleAtomZIndex]), static_cast<int>(data[multipoleAtomXIndex]), static_cast<int>(data[multipoleAtomYIndex]),
data[tholeIndex], data[dampingFactorIndex], data[polarityIndex] );
data[tholeIndex], data[dampingFactorIndex], data[polarityIndex]);
data += entriesPerParticle;
}
 
......@@ -5725,15 +5725,15 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
unsigned int covalentMapDataSize = sizeof(covalentMapData)/sizeof(int);
 
unsigned int covalentIndex = 0;
while( covalentIndex < covalentMapDataSize ){
while (covalentIndex < covalentMapDataSize) {
int particleIndex = covalentMapData[covalentIndex++];
int typeIndex = covalentMapData[covalentIndex++];
int entries = covalentMapData[covalentIndex++];
std::vector< int > covalentMap(entries);
for( unsigned int ii = 0; ii < entries; ii++ ){
for (unsigned int ii = 0; ii < entries; ii++) {
covalentMap[ii] = covalentMapData[covalentIndex++];
}
amoebaMultipoleForce->setCovalentMap( particleIndex, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(typeIndex), covalentMap );
amoebaMultipoleForce->setCovalentMap(particleIndex, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(typeIndex), covalentMap);
}
system.addForce(amoebaMultipoleForce);
 
......@@ -5742,9 +5742,9 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
// GK force
 
AmoebaGeneralizedKirkwoodForce* amoebaGeneralizedKirkwoodForce = new AmoebaGeneralizedKirkwoodForce();
amoebaGeneralizedKirkwoodForce->setSolventDielectric( 7.8300000e+01 );
amoebaGeneralizedKirkwoodForce->setSoluteDielectric( 1.0000000e+00 );
amoebaGeneralizedKirkwoodForce->setIncludeCavityTerm( includeCavityTerm );
amoebaGeneralizedKirkwoodForce->setSolventDielectric( 7.8300000e+01);
amoebaGeneralizedKirkwoodForce->setSoluteDielectric( 1.0000000e+00);
amoebaGeneralizedKirkwoodForce->setIncludeCavityTerm(includeCavityTerm);
 
// addParticle: charge, radius, scalingFactor
 
......@@ -6348,8 +6348,8 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
};
 
const double* gkData = generalizedKirkwoodData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
amoebaGeneralizedKirkwoodForce->addParticle( gkData[0], gkData[1], gkData[2] );
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
amoebaGeneralizedKirkwoodForce->addParticle(gkData[0], gkData[1], gkData[2]);
gkData += 3;
}
system.addForce(amoebaGeneralizedKirkwoodForce);
......@@ -6958,15 +6958,15 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
};
 
const double* positionsDataPtr = positionsData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
positions[ii] = Vec3( positionsDataPtr[0], positionsDataPtr[1], positionsDataPtr[2] );
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
positions[ii] = Vec3(positionsDataPtr[0], positionsDataPtr[1], positionsDataPtr[2]);
positionsDataPtr += 3;
}
 
std::string platformName;
platformName = "CUDA";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName( platformName ) );
Context context(system, integrator, Platform::getPlatformByName(platformName));
 
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
......@@ -6976,117 +6976,39 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
 
// compare forces and energies
 
static void compareForcesEnergy( std::string& testName, double expectedEnergy, double energy,
const std::vector<Vec3>& expectedForces,
const std::vector<Vec3>& forces, double tolerance, FILE* log ) {
//#define AMOEBA_DEBUG
#ifdef AMOEBA_DEBUG
if( log ){
double conversion = 1.0/4.184;
double energyAbsDiff = fabs( expectedEnergy - energy );
double energyRelDiff = 2.0*energyAbsDiff/( fabs( expectedEnergy ) + fabs( energy ) + 1.0e-08 );
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e absDiff=%15.7e relDiff=%15.7e\n", testName.c_str(), conversion*expectedEnergy, conversion*energy,
conversion*energyAbsDiff, conversion*energyRelDiff );
if( conversion != 1.0 )conversion *= -0.1;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
double expectedNorm = sqrt( expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2] );
double norm = sqrt( forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2] );
double absDiff = fabs( norm - expectedNorm );
double relDiff = 2.0*absDiff/(fabs( norm ) + fabs( expectedNorm ) + 1.0e-08);
(void) fprintf( log, "%6u %15.7e %15.7e [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
conversion*absDiff, conversion*relDiff,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2], conversion*expectedNorm, conversion*norm );
}
(void) fflush( log );
conversion = 1.0;
(void) fprintf( log, "\n%s: expected energy=%14.7e %14.7e no conversion\n", testName.c_str(), conversion*expectedEnergy, conversion*energy );
if( conversion != 1.0 )conversion = -1.0;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2] );
}
(void) fflush( log );
static void compareForcesEnergy(std::string& testName, double expectedEnergy, double energy,
const std::vector<Vec3>& expectedForces,
const std::vector<Vec3>& forces, double tolerance) {
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC_MOD(expectedForces[ii], forces[ii], tolerance, testName);
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC_MOD( expectedForces[ii], forces[ii], tolerance, testName );
}
ASSERT_EQUAL_TOL_MOD( expectedEnergy, energy, tolerance, testName );
ASSERT_EQUAL_TOL_MOD(expectedEnergy, energy, tolerance, testName);
}
 
// compare relative differences in force norms and energies
 
static void compareForceNormsEnergy( std::string& testName, double expectedEnergy, double energy,
static void compareForceNormsEnergy(std::string& testName, double expectedEnergy, double energy,
std::vector<Vec3>& expectedForces,
const std::vector<Vec3>& forces, double tolerance, FILE* log ) {
//#define AMOEBA_DEBUG
#ifdef AMOEBA_DEBUG
if( log ){
double conversion = 1.0/4.184;
double energyAbsDiff = fabs( expectedEnergy - energy );
double energyRelDiff = 2.0*energyAbsDiff/( fabs( expectedEnergy ) + fabs( energy ) + 1.0e-08 );
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e absDiff=%15.7e relDiff=%15.7e\n", testName.c_str(), conversion*expectedEnergy, conversion*energy,
conversion*energyAbsDiff, conversion*energyRelDiff );
if( conversion != 1.0 )conversion *= -0.1;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
double expectedNorm = sqrt( expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2] );
double norm = sqrt( forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2] );
double absDiff = fabs( (norm - expectedNorm) );
double relDiff = 2.0*absDiff/(fabs( norm ) + fabs( expectedNorm ) + 1.0e-08);
(void) fprintf( log, "%6u %15.7e %15.7e [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e] %15.7e %15.7e\n", ii,
fabs(conversion)*absDiff, relDiff,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2],
fabs(conversion)*expectedNorm, fabs(conversion)*norm );
}
(void) fflush( log );
conversion = 1.0;
(void) fprintf( log, "\n%s: expected energy=%14.7e %14.7e no conversion\n", testName.c_str(), conversion*expectedEnergy, conversion*energy );
if( conversion != 1.0 )conversion = -1.0;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2] );
}
(void) fflush( log );
}
#endif
const std::vector<Vec3>& forces, double tolerance) {
for (unsigned int ii = 0; ii < forces.size(); ii++) {
double expectedNorm = sqrt(expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2]);
 
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
double expectedNorm = sqrt( expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2] );
double norm = sqrt(forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2]);
double absDiff = fabs(norm - expectedNorm);
double relDiff = 2.0*absDiff/(fabs(norm) + fabs(expectedNorm) + 1.0e-08);
 
double norm = sqrt( forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2] );
double absDiff = fabs( norm - expectedNorm );
double relDiff = 2.0*absDiff/(fabs( norm ) + fabs( expectedNorm ) + 1.0e-08);
if( relDiff > tolerance && absDiff > 0.001 ){
if (relDiff > tolerance && absDiff > 0.001) {
std::stringstream details;
details << testName << "Relative difference in norms " << relDiff << " larger than allowed tolerance at particle=" << ii;
details << ": norms=" << norm << " expected norm=" << expectedNorm;
throwException(__FILE__, __LINE__, details.str());
}
}
double energyAbsDiff = fabs( expectedEnergy - energy );
double energyRelDiff = 2.0*energyAbsDiff/( fabs( expectedEnergy ) + fabs( energy ) + 1.0e-08 );
if( energyRelDiff > tolerance ){
double energyAbsDiff = fabs(expectedEnergy - energy);
double energyRelDiff = 2.0*energyAbsDiff/(fabs(expectedEnergy) + fabs(energy) + 1.0e-08);
if (energyRelDiff > tolerance) {
std::stringstream details;
details << testName << "Relative difference in energies " << energyRelDiff << " larger than allowed tolerance.";
details << "Energies=" << energy << " expected energy=" << expectedEnergy;
......@@ -7096,7 +7018,7 @@ static void compareForceNormsEnergy( std::string& testName, double expectedEnerg
 
// test GK direct polarization for system comprised of two ammonia molecules
 
static void testGeneralizedKirkwoodAmmoniaDirectPolarization( FILE* log ) {
static void testGeneralizedKirkwoodAmmoniaDirectPolarization() {
 
std::string testName = "testGeneralizedKirkwoodAmmoniaDirectPolarization";
 
......@@ -7109,27 +7031,27 @@ static void testGeneralizedKirkwoodAmmoniaDirectPolarization( FILE* log ) {
setupMultipoleAmmonia(system, amoebaGeneralizedKirkwoodForce, AmoebaMultipoleForce::Direct, 0);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
getForcesEnergyMultipoleAmmonia(context, forces, energy, log );
getForcesEnergyMultipoleAmmonia(context, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
 
double expectedEnergy = -7.6636680e+01;
 
expectedForces[0] = Vec3( -6.9252994e+02, -8.9085133e+00, 9.6489739e+01 );
expectedForces[1] = Vec3( 1.5593797e+02, -6.0331931e+01, 1.5104507e+01 );
expectedForces[2] = Vec3( 1.5870088e+02, 6.1702809e+01, 6.7708985e+00 );
expectedForces[3] = Vec3( 1.4089885e+02, 7.5870617e+00, -1.1362294e+02 );
expectedForces[4] = Vec3( -1.8916205e+02, 2.1465549e-01, -4.3433152e+02 );
expectedForces[5] = Vec3( 1.0208290e+01, 6.2676753e+01, 1.4987953e+02 );
expectedForces[6] = Vec3( 4.0621859e+02, 1.8962203e-01, 1.3021956e+02 );
expectedForces[7] = Vec3( 9.7274235e+00, -6.3130458e+01, 1.4949024e+02 );
expectedForces[0] = Vec3( -6.9252994e+02, -8.9085133e+00, 9.6489739e+01);
expectedForces[1] = Vec3( 1.5593797e+02, -6.0331931e+01, 1.5104507e+01);
expectedForces[2] = Vec3( 1.5870088e+02, 6.1702809e+01, 6.7708985e+00);
expectedForces[3] = Vec3( 1.4089885e+02, 7.5870617e+00, -1.1362294e+02);
expectedForces[4] = Vec3( -1.8916205e+02, 2.1465549e-01, -4.3433152e+02);
expectedForces[5] = Vec3( 1.0208290e+01, 6.2676753e+01, 1.4987953e+02);
expectedForces[6] = Vec3( 4.0621859e+02, 1.8962203e-01, 1.3021956e+02);
expectedForces[7] = Vec3( 9.7274235e+00, -6.3130458e+01, 1.4949024e+02);
 
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
 
// test GK mutual polarization for system comprised of two ammonia molecules
 
static void testGeneralizedKirkwoodAmmoniaMutualPolarization( FILE* log ) {
static void testGeneralizedKirkwoodAmmoniaMutualPolarization() {
 
std::string testName = "testGeneralizedKirkwoodAmmoniaMutualPolarization";
 
......@@ -7142,28 +7064,28 @@ static void testGeneralizedKirkwoodAmmoniaMutualPolarization( FILE* log ) {
setupMultipoleAmmonia(system, amoebaGeneralizedKirkwoodForce, AmoebaMultipoleForce::Mutual, 0);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
getForcesEnergyMultipoleAmmonia(context, forces, energy, log );
getForcesEnergyMultipoleAmmonia(context, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
 
double expectedEnergy = -7.8018875e+01;
 
expectedForces[0] = Vec3( -7.6820301e+02, -1.0102760e+01, 1.0094389e+02 );
expectedForces[1] = Vec3( 1.7037307e+02, -7.5621857e+01, 2.3320365e+01 );
expectedForces[2] = Vec3( 1.7353828e+02, 7.7199741e+01, 1.3965379e+01 );
expectedForces[3] = Vec3( 1.5045244e+02, 8.5784569e+00, -1.3377619e+02 );
expectedForces[4] = Vec3( -2.1811615e+02, -1.6818022e-01, -4.6103163e+02 );
expectedForces[5] = Vec3( 6.2091942e+00, 7.6748687e+01, 1.5883463e+02 );
expectedForces[6] = Vec3( 4.8035662e+02, 4.9704902e-01, 1.3948083e+02 );
expectedForces[7] = Vec3( 5.3895456e+00, -7.7131137e+01, 1.5826273e+02 );
expectedForces[0] = Vec3( -7.6820301e+02, -1.0102760e+01, 1.0094389e+02);
expectedForces[1] = Vec3( 1.7037307e+02, -7.5621857e+01, 2.3320365e+01);
expectedForces[2] = Vec3( 1.7353828e+02, 7.7199741e+01, 1.3965379e+01);
expectedForces[3] = Vec3( 1.5045244e+02, 8.5784569e+00, -1.3377619e+02);
expectedForces[4] = Vec3( -2.1811615e+02, -1.6818022e-01, -4.6103163e+02);
expectedForces[5] = Vec3( 6.2091942e+00, 7.6748687e+01, 1.5883463e+02);
expectedForces[6] = Vec3( 4.8035662e+02, 4.9704902e-01, 1.3948083e+02);
expectedForces[7] = Vec3( 5.3895456e+00, -7.7131137e+01, 1.5826273e+02);
 
double tolerance = 2.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
 
// test GK mutual polarization for system comprised of two ammonia molecules
// including cavity term
 
static void testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm( FILE* log ) {
static void testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm() {
 
std::string testName = "testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm";
 
......@@ -7176,22 +7098,22 @@ static void testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm( FILE
setupMultipoleAmmonia(system, amoebaGeneralizedKirkwoodForce, AmoebaMultipoleForce::Mutual, 1);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
getForcesEnergyMultipoleAmmonia(context, forces, energy, log );
getForcesEnergyMultipoleAmmonia(context, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
 
double expectedEnergy = -6.0434582e+01;
 
expectedForces[0] = Vec3( -7.8323218e+02, -1.0097644e+01, 1.0256890e+02 );
expectedForces[1] = Vec3( 1.7078480e+02, -7.1896701e+01, 2.0840172e+01 );
expectedForces[2] = Vec3( 1.7394089e+02, 7.3488594e+01, 1.1484648e+01 );
expectedForces[3] = Vec3( 1.5169364e+02, 8.5611299e+00, -1.2968050e+02 );
expectedForces[4] = Vec3( -2.1669693e+02, -1.5926823e-01, -4.6636274e+02 );
expectedForces[5] = Vec3( 8.7397444e+00, 7.3330990e+01, 1.6016898e+02 );
expectedForces[6] = Vec3( 4.8684950e+02, 4.8937161e-01, 1.4137061e+02 );
expectedForces[7] = Vec3( 7.9205382e+00, -7.3716473e+01, 1.5960993e+02 );
expectedForces[0] = Vec3( -7.8323218e+02, -1.0097644e+01, 1.0256890e+02);
expectedForces[1] = Vec3( 1.7078480e+02, -7.1896701e+01, 2.0840172e+01);
expectedForces[2] = Vec3( 1.7394089e+02, 7.3488594e+01, 1.1484648e+01);
expectedForces[3] = Vec3( 1.5169364e+02, 8.5611299e+00, -1.2968050e+02);
expectedForces[4] = Vec3( -2.1669693e+02, -1.5926823e-01, -4.6636274e+02);
expectedForces[5] = Vec3( 8.7397444e+00, 7.3330990e+01, 1.6016898e+02);
expectedForces[6] = Vec3( 4.8684950e+02, 4.8937161e-01, 1.4137061e+02);
expectedForces[7] = Vec3( 7.9205382e+00, -7.3716473e+01, 1.5960993e+02);
 
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
// Try changing the particle parameters and make sure it's still correct.
......@@ -7208,7 +7130,7 @@ static void testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm( FILE
bool exceptionThrown = false;
try {
// This should throw an exception.
compareForcesEnergy(testName, state2.getPotentialEnergy(), state1.getPotentialEnergy(), state2.getForces(), state1.getForces(), tolerance, log);
compareForcesEnergy(testName, state2.getPotentialEnergy(), state1.getPotentialEnergy(), state2.getForces(), state1.getForces(), tolerance);
}
catch (std::exception ex) {
exceptionThrown = true;
......@@ -7216,12 +7138,12 @@ static void testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm( FILE
ASSERT(exceptionThrown);
amoebaGeneralizedKirkwoodForce->updateParametersInContext(context);
state1 = context.getState(State::Forces | State::Energy);
compareForcesEnergy(testName, state2.getPotentialEnergy(), state1.getPotentialEnergy(), state2.getForces(), state1.getForces(), tolerance, log);
compareForcesEnergy(testName, state2.getPotentialEnergy(), state1.getPotentialEnergy(), state2.getForces(), state1.getForces(), tolerance);
}
 
// test GK direct polarization for villin system
 
static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
static void testGeneralizedKirkwoodVillinDirectPolarization() {
 
std::string testName = "testGeneralizedKirkwoodVillinDirectPolarization";
 
......@@ -7229,7 +7151,7 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
std::vector<Vec3> forces;
double energy;
 
setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Direct, 0, forces, energy, log );
setupAndGetForcesEnergyMultipoleVillin(AmoebaMultipoleForce::Direct, 0, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
 
double expectedEnergy = -8.4281157e+03;
......@@ -7834,18 +7756,18 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
};
 
const double* forceDataPtr = forceData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
expectedForces[ii] = Vec3( forceDataPtr[0], forceDataPtr[1], forceDataPtr[2] );
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
expectedForces[ii] = Vec3(forceDataPtr[0], forceDataPtr[1], forceDataPtr[2]);
forceDataPtr += 3;
}
 
double tolerance = 1.0e-05;
compareForceNormsEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
compareForceNormsEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
 
// test GK mutual polarization for villin system
 
static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
static void testGeneralizedKirkwoodVillinMutualPolarization() {
 
std::string testName = "testGeneralizedKirkwoodVillinMutualPolarization";
 
......@@ -7853,7 +7775,7 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
std::vector<Vec3> forces;
double energy;
 
setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Mutual, 0, forces, energy, log );
setupAndGetForcesEnergyMultipoleVillin(AmoebaMultipoleForce::Mutual, 0, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
 
double expectedEnergy = -8.6477811e+03;
......@@ -8458,13 +8380,13 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
};
 
const double* forceDataPtr = forceData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
expectedForces[ii] = Vec3( forceDataPtr[0], forceDataPtr[1], forceDataPtr[2] );
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
expectedForces[ii] = Vec3(forceDataPtr[0], forceDataPtr[1], forceDataPtr[2]);
forceDataPtr += 3;
}
 
double tolerance = 1.0e-05;
compareForceNormsEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
compareForceNormsEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
 
int main(int argc, char* argv[]) {
......@@ -8474,17 +8396,15 @@ int main(int argc, char* argv[]) {
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
 
FILE* log = NULL;
// test direct and mutual polarization cases and
// mutual polarization w/ the cavity term
 
testGeneralizedKirkwoodAmmoniaDirectPolarization( log );
testGeneralizedKirkwoodAmmoniaMutualPolarization( log );
testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm( log );
testGeneralizedKirkwoodAmmoniaDirectPolarization();
testGeneralizedKirkwoodAmmoniaMutualPolarization();
testGeneralizedKirkwoodAmmoniaMutualPolarizationWithCavityTerm();
 
testGeneralizedKirkwoodVillinDirectPolarization( log );
testGeneralizedKirkwoodVillinMutualPolarization( log );
testGeneralizedKirkwoodVillinDirectPolarization();
testGeneralizedKirkwoodVillinMutualPolarization();
 
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaInPlaneAngleForce.cpp
View file @ f11bafd9
......@@ -63,7 +63,7 @@ const double TOL = 1e-5;
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
static void crossProductVector3(double* vectorX, double* vectorY, double* vectorZ) {
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
......@@ -72,30 +72,23 @@ static void crossProductVector3( double* vectorX, double* vectorY, double* vecto
return;
}
static double dotVector3( double* vectorX, double* vectorY ){
static double dotVector3(double* vectorX, double* vectorY) {
return vectorX[0]*vectorY[0] + vectorX[1]*vectorY[1] + vectorX[2]*vectorY[2];
}
static void getPrefactorsGivenInPlaneAngleCosine( double cosine, double idealInPlaneAngle, double quadraticK, double cubicK,
double quarticK, double penticK, double sexticK,
double* dEdR, double* energyTerm, FILE* log ) {
static void getPrefactorsGivenInPlaneAngleCosine(double cosine, double idealInPlaneAngle, double quadraticK, double cubicK,
double quarticK, double penticK, double sexticK,
double* dEdR, double* energyTerm) {
double angle;
if( cosine >= 1.0 ){
if (cosine >= 1.0) {
angle = 0.0f;
} else if( cosine <= -1.0 ){
} else if (cosine <= -1.0) {
angle = RADIAN*PI_M;
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "getPrefactorsGivenInPlaneAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealInPlaneAngle );
(void) fflush( log );
}
#endif
double deltaIdeal = angle - idealInPlaneAngle;
double deltaIdeal2 = deltaIdeal*deltaIdeal;
double deltaIdeal3 = deltaIdeal*deltaIdeal2;
......@@ -103,11 +96,11 @@ static void getPrefactorsGivenInPlaneAngleCosine( double cosine, double idealInP
// deltaIdeal = r - r_0
*dEdR = ( 2.0 +
3.0*cubicK* deltaIdeal +
4.0*quarticK*deltaIdeal2 +
5.0*penticK* deltaIdeal3 +
6.0*sexticK* deltaIdeal4 );
*dEdR = (2.0 +
3.0*cubicK* deltaIdeal +
4.0*quarticK*deltaIdeal2 +
5.0*penticK* deltaIdeal3 +
6.0*sexticK* deltaIdeal4 );
*dEdR *= RADIAN*quadraticK*deltaIdeal;
......@@ -122,26 +115,18 @@ static void getPrefactorsGivenInPlaneAngleCosine( double cosine, double idealInP
}
static void computeAmoebaInPlaneAngleForce(int bondIndex, std::vector<Vec3>& positions, AmoebaInPlaneAngleForce& amoebaInPlaneAngleForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
std::vector<Vec3>& forces, double* energy) {
int particle1, particle2, particle3, particle4;
double idealInPlaneAngle;
double quadraticK;
amoebaInPlaneAngleForce.getAngleParameters(bondIndex, particle1, particle2, particle3, particle4, idealInPlaneAngle, quadraticK );
amoebaInPlaneAngleForce.getAngleParameters(bondIndex, particle1, particle2, particle3, particle4, idealInPlaneAngle, quadraticK);
double cubicK = amoebaInPlaneAngleForce.getAmoebaGlobalInPlaneAngleCubic();
double quarticK = amoebaInPlaneAngleForce.getAmoebaGlobalInPlaneAngleQuartic();
double penticK = amoebaInPlaneAngleForce.getAmoebaGlobalInPlaneAnglePentic();
double sexticK = amoebaInPlaneAngleForce.getAmoebaGlobalInPlaneAngleSextic();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaInPlaneAngleForce: bond %d [%d %d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, particle4, idealInPlaneAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
(void) fflush( log );
}
#endif
// T = AD x CD
// P = B + T*delta
// AP = A - P
......@@ -161,83 +146,75 @@ static void computeAmoebaInPlaneAngleForce(int bondIndex, std::vector<Vec3>& po
// APxM, CPxM, ADxBD, BDxCD, TxCD, ADxT, dBxAD, CDxdB, LastDeltaAtomIndex
double deltaR[LastDeltaAtomIndex][3];
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[AD][ii] = positions[particle1][ii] - positions[particle4][ii];
deltaR[BD][ii] = positions[particle2][ii] - positions[particle4][ii];
deltaR[CD][ii] = positions[particle3][ii] - positions[particle4][ii];
}
crossProductVector3( deltaR[AD], deltaR[CD], deltaR[T] );
crossProductVector3(deltaR[AD], deltaR[CD], deltaR[T]);
double rT2 = dotVector3( deltaR[T], deltaR[T] );
double delta = dotVector3( deltaR[T], deltaR[BD] );
double rT2 = dotVector3(deltaR[T], deltaR[T]);
double delta = dotVector3(deltaR[T], deltaR[BD]);
delta *= -1.0/rT2;
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[P][ii] = positions[particle2][ii] + deltaR[T][ii]*delta;
deltaR[AP][ii] = positions[particle1][ii] - deltaR[P][ii];
deltaR[CP][ii] = positions[particle3][ii] - deltaR[P][ii];
}
double rAp2 = dotVector3( deltaR[AP], deltaR[AP] );
double rCp2 = dotVector3( deltaR[CP], deltaR[CP] );
if( rAp2 <= 0.0 && rCp2 <= 0.0 ){
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaInPlaneAngleForce: rAp2 or rCp2 <= 0.0\n" );
(void) fflush( log );
}
#endif
return;
double rAp2 = dotVector3(deltaR[AP], deltaR[AP]);
double rCp2 = dotVector3(deltaR[CP], deltaR[CP]);
if (rAp2 <= 0.0 && rCp2 <= 0.0) {
}
crossProductVector3( deltaR[CP], deltaR[AP], deltaR[M] );
crossProductVector3(deltaR[CP], deltaR[AP], deltaR[M]);
double rm = dotVector3( deltaR[M], deltaR[M] );
rm = sqrt( rm );
if( rm < 0.000001 ){
double rm = dotVector3(deltaR[M], deltaR[M]);
rm = sqrt(rm);
if (rm < 0.000001) {
rm = 0.000001;
}
double dot = dotVector3( deltaR[AP], deltaR[CP] );
double cosine = dot/sqrt( rAp2*rCp2 );
double dot = dotVector3(deltaR[AP], deltaR[CP]);
double cosine = dot/sqrt(rAp2*rCp2);
double dEdR;
double energyTerm;
getPrefactorsGivenInPlaneAngleCosine( cosine, idealInPlaneAngle, quadraticK, cubicK,
quarticK, penticK, sexticK, &dEdR, &energyTerm, log );
getPrefactorsGivenInPlaneAngleCosine(cosine, idealInPlaneAngle, quadraticK, cubicK,
quarticK, penticK, sexticK, &dEdR, &energyTerm);
double termA = -dEdR/(rAp2*rm);
double termC = dEdR/(rCp2*rm);
crossProductVector3( deltaR[AP], deltaR[M], deltaR[APxM] );
crossProductVector3( deltaR[CP], deltaR[M], deltaR[CPxM] );
crossProductVector3(deltaR[AP], deltaR[M], deltaR[APxM]);
crossProductVector3(deltaR[CP], deltaR[M], deltaR[CPxM]);
// forces will be gathered here
enum { dA, dB, dC, dD, LastDIndex };
double forceTerm[LastDIndex][3];
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
forceTerm[dA][ii] = deltaR[APxM][ii]*termA;
forceTerm[dC][ii] = deltaR[CPxM][ii]*termC;
forceTerm[dB][ii] = -1.0*( forceTerm[dA][ii] + forceTerm[dC][ii] );
forceTerm[dB][ii] = -1.0*(forceTerm[dA][ii] + forceTerm[dC][ii]);
}
double pTrT2 = dotVector3( forceTerm[dB], deltaR[T] );
double pTrT2 = dotVector3(forceTerm[dB], deltaR[T]);
pTrT2 /= rT2;
crossProductVector3( deltaR[CD], forceTerm[dB], deltaR[CDxdB] );
crossProductVector3( forceTerm[dB], deltaR[AD], deltaR[dBxAD] );
crossProductVector3(deltaR[CD], forceTerm[dB], deltaR[CDxdB]);
crossProductVector3(forceTerm[dB], deltaR[AD], deltaR[dBxAD]);
if( fabs( pTrT2 ) > 1.0e-08 ){
if (fabs(pTrT2) > 1.0e-08) {
double delta2 = delta*2.0;
crossProductVector3( deltaR[BD], deltaR[CD], deltaR[BDxCD] );
crossProductVector3( deltaR[T], deltaR[CD], deltaR[TxCD] );
crossProductVector3( deltaR[AD], deltaR[BD], deltaR[ADxBD] );
crossProductVector3( deltaR[AD], deltaR[T], deltaR[ADxT] );
for( int ii = 0; ii < 3; ii++ ){
crossProductVector3(deltaR[BD], deltaR[CD], deltaR[BDxCD]);
crossProductVector3(deltaR[T], deltaR[CD], deltaR[TxCD] );
crossProductVector3(deltaR[AD], deltaR[BD], deltaR[ADxBD]);
crossProductVector3(deltaR[AD], deltaR[T], deltaR[ADxT] );
for (int ii = 0; ii < 3; ii++) {
double term = deltaR[BDxCD][ii] + delta2*deltaR[TxCD][ii];
forceTerm[dA][ii] += delta*deltaR[CDxdB][ii] + term*pTrT2;
......@@ -245,15 +222,15 @@ static void computeAmoebaInPlaneAngleForce(int bondIndex, std::vector<Vec3>& po
term = deltaR[ADxBD][ii] + delta2*deltaR[ADxT][ii];
forceTerm[dC][ii] += delta*deltaR[dBxAD][ii] + term*pTrT2;
forceTerm[dD][ii] = -( forceTerm[dA][ii] + forceTerm[dB][ii] + forceTerm[dC][ii] );
forceTerm[dD][ii] = -(forceTerm[dA][ii] + forceTerm[dB][ii] + forceTerm[dC][ii]);
}
} else {
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
forceTerm[dA][ii] += delta*deltaR[CDxdB][ii];
forceTerm[dC][ii] += delta*deltaR[dBxAD][ii];
forceTerm[dD][ii] = -( forceTerm[dA][ii] + forceTerm[dB][ii] + forceTerm[dC][ii] );
forceTerm[dD][ii] = -(forceTerm[dA][ii] + forceTerm[dB][ii] + forceTerm[dC][ii]);
}
}
......@@ -279,71 +256,47 @@ static void computeAmoebaInPlaneAngleForce(int bondIndex, std::vector<Vec3>& po
}
static void computeAmoebaInPlaneAngleForces( Context& context, AmoebaInPlaneAngleForce& amoebaInPlaneAngleForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
static void computeAmoebaInPlaneAngleForces(Context& context, AmoebaInPlaneAngleForce& amoebaInPlaneAngleForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
expectedForces.resize(positions.size());
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
for (unsigned int ii = 0; ii < expectedForces.size(); ii++) {
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaInPlaneAngleForce.getNumAngles(); ii++ ){
computeAmoebaInPlaneAngleForce(ii, positions, amoebaInPlaneAngleForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaInPlaneAngleForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
for (int ii = 0; ii < amoebaInPlaneAngleForce.getNumAngles(); ii++) {
computeAmoebaInPlaneAngleForce(ii, positions, amoebaInPlaneAngleForce, expectedForces, expectedEnergy);
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaInPlaneAngleForce& amoebaInPlaneAngleForce,
double tolerance, const std::string& idString, FILE* log) {
void compareWithExpectedForceAndEnergy(Context& context, AmoebaInPlaneAngleForce& amoebaInPlaneAngleForce,
double tolerance, const std::string& idString) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaInPlaneAngleForces( context, amoebaInPlaneAngleForce, expectedForces, &expectedEnergy, log );
computeAmoebaInPlaneAngleForces(context, amoebaInPlaneAngleForce, expectedForces, &expectedEnergy);
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaInPlaneAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
}
void testOneAngle( FILE* log ) {
void testOneAngle() {
System system;
int numberOfParticles = 4;
for( int ii = 0; ii < numberOfParticles; ii++ ){
for (int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
......@@ -365,7 +318,7 @@ void testOneAngle( FILE* log ) {
amoebaInPlaneAngleForce->setAmoebaGlobalInPlaneAngleSextic(sexticK);
system.addForce(amoebaInPlaneAngleForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
std::vector<Vec3> positions(numberOfParticles);
......@@ -375,7 +328,7 @@ void testOneAngle( FILE* log ) {
positions[3] = Vec3(1, 1, 1);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaInPlaneAngleForce, TOL, "testOneInPlaneAngle", log );
compareWithExpectedForceAndEnergy(context, *amoebaInPlaneAngleForce, TOL, "testOneInPlaneAngle");
// Try changing the angle parameters and make sure it's still correct.
......@@ -383,14 +336,14 @@ void testOneAngle( FILE* log ) {
bool exceptionThrown = false;
try {
// This should throw an exception.
compareWithExpectedForceAndEnergy( context, *amoebaInPlaneAngleForce, TOL, "testOneInPlaneAngle", log );
compareWithExpectedForceAndEnergy(context, *amoebaInPlaneAngleForce, TOL, "testOneInPlaneAngle");
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaInPlaneAngleForce->updateParametersInContext(context);
compareWithExpectedForceAndEnergy( context, *amoebaInPlaneAngleForce, TOL, "testOneInPlaneAngle", log );
compareWithExpectedForceAndEnergy(context, *amoebaInPlaneAngleForce, TOL, "testOneInPlaneAngle");
}
int main(int argc, char* argv[]) {
......@@ -399,8 +352,7 @@ int main(int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneAngle( NULL );
testOneAngle();
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaMultipoleForce.cpp
View file @ f11bafd9
This source diff could not be displayed because it is too large. You can view the blob instead.
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaOutOfPlaneBendForce.cpp
View file @ f11bafd9
......@@ -63,7 +63,7 @@ const double TOL = 1e-3;
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
static void crossProductVector3(double* vectorX, double* vectorY, double* vectorZ) {
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
......@@ -72,13 +72,13 @@ static void crossProductVector3( double* vectorX, double* vectorY, double* vecto
return;
}
static double dotVector3( double* vectorX, double* vectorY ){
static double dotVector3(double* vectorX, double* vectorY) {
return vectorX[0]*vectorY[0] + vectorX[1]*vectorY[1] + vectorX[2]*vectorY[2];
}
static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>& positions, AmoebaOutOfPlaneBendForce& amoebaOutOfPlaneBendForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
std::vector<Vec3>& forces, double* energy) {
double kAngleCubic = amoebaOutOfPlaneBendForce.getAmoebaGlobalOutOfPlaneBendCubic();
......@@ -88,15 +88,7 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
int particle1, particle2, particle3, particle4;
double kAngleQuadratic;
amoebaOutOfPlaneBendForce.getOutOfPlaneBendParameters(bondIndex, particle1, particle2, particle3, particle4, kAngleQuadratic );
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForce: bond %d [%d %d %d %d] k=[%10.3e %10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, particle4, kAngleQuadratic, kAngleCubic, kAngleQuartic, kAnglePentic, kAngleSextic );
(void) fflush( log );
}
#endif
amoebaOutOfPlaneBendForce.getOutOfPlaneBendParameters(bondIndex, particle1, particle2, particle3, particle4, kAngleQuadratic);
enum { A, B, C, D, LastAtomIndex };
enum { AB, CB, DB, AD, CD, LastDeltaIndex };
......@@ -107,7 +99,7 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
// and various intermediate terms
double deltaR[LastDeltaIndex][6];
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[AB][ii] = positions[particle1][ii] - positions[particle2][ii];
deltaR[CB][ii] = positions[particle3][ii] - positions[particle2][ii];
deltaR[DB][ii] = positions[particle4][ii] - positions[particle2][ii];
......@@ -115,37 +107,29 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
deltaR[CD][ii] = positions[particle3][ii] - positions[particle4][ii];
}
double rDB2 = dotVector3( deltaR[DB], deltaR[DB] );
double rAD2 = dotVector3( deltaR[AD], deltaR[AD] );
double rCD2 = dotVector3( deltaR[CD], deltaR[CD] );
double rDB2 = dotVector3(deltaR[DB], deltaR[DB]);
double rAD2 = dotVector3(deltaR[AD], deltaR[AD]);
double rCD2 = dotVector3(deltaR[CD], deltaR[CD]);
double tempVector[3];
crossProductVector3( deltaR[CB], deltaR[DB], tempVector );
double eE = dotVector3( deltaR[AB], tempVector );
double dot = dotVector3( deltaR[AD], deltaR[CD] );
crossProductVector3(deltaR[CB], deltaR[DB], tempVector);
double eE = dotVector3(deltaR[AB], tempVector );
double dot = dotVector3(deltaR[AD], deltaR[CD]);
double cc = rAD2*rCD2 - dot*dot;
if( rDB2 <= 0.0 || cc == 0.0 ){
if (rDB2 <= 0.0 || cc == 0.0) {
return;
}
double bkk2 = rDB2 - eE*eE/cc;
double cosine = sqrt(bkk2/rDB2);
double angle;
if( cosine >= 1.0 ){
if (cosine >= 1.0) {
angle = 0.0;
} else if( cosine <= -1.0 ){
} else if (cosine <= -1.0) {
angle = PI_M;
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForce: bkk2=%14.7e rDB2=%14.7e cos=%14.7e dt=%14.7e]\n",
bkk2, rDB2, cosine, angle );
(void) fflush( log );
}
#endif
// chain rule
......@@ -159,23 +143,23 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
double dEdCos;
dEdCos = dEdDt/sqrt(cc*bkk2);
if( eE > 0.0 ){
if (eE > 0.0) {
dEdCos *= -1.0;
}
double term = eE/cc;
double dccd[LastAtomIndex][3];
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
dccd[A][ii] = (deltaR[AD][ii]*rCD2 - deltaR[CD][ii]*dot)*term;
dccd[C][ii] = (deltaR[CD][ii]*rAD2 - deltaR[AD][ii]*dot)*term;
dccd[D][ii] = -1.0*(dccd[A][ii] + dccd[C][ii]);
}
double deed[LastAtomIndex][3];
crossProductVector3( deltaR[DB], deltaR[CB], deed[A] );
crossProductVector3( deltaR[AB], deltaR[DB], deed[C] );
crossProductVector3( deltaR[CB], deltaR[AB], deed[D] );
crossProductVector3(deltaR[DB], deltaR[CB], deed[A]);
crossProductVector3(deltaR[AB], deltaR[DB], deed[C]);
crossProductVector3(deltaR[CB], deltaR[AB], deed[D]);
term = eE/rDB2;
deed[D][0] += deltaR[DB][0]*term;
......@@ -187,24 +171,24 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
// forces
// calculate forces for atoms a, c, d
// the force for b is then -( a+ c + d)
// the force for b is then -(a+ c + d)
double subForce[LastAtomIndex][3];
for( int jj = 0; jj < LastAtomIndex; jj++ ){
for (int jj = 0; jj < LastAtomIndex; jj++) {
// A, C, D
for( int ii = 0; ii < 3; ii++ ){
subForce[jj][ii] = dEdCos*( dccd[jj][ii] + deed[jj][ii] );
for (int ii = 0; ii < 3; ii++) {
subForce[jj][ii] = dEdCos*(dccd[jj][ii] + deed[jj][ii]);
}
if( jj == 0 )jj++; // skip B
if (jj == 0)jj++; // skip B
// now compute B
if( jj == 3 ){
for( int ii = 0; ii < 3; ii++ ){
if (jj == 3) {
for (int ii = 0; ii < 3; ii++) {
subForce[1][ii] = -1.0*(subForce[0][ii] + subForce[2][ii] + subForce[3][ii]);
}
}
......@@ -241,72 +225,47 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
return;
}
static void computeAmoebaOutOfPlaneBendForces( Context& context, AmoebaOutOfPlaneBendForce& amoebaOutOfPlaneBendForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
static void computeAmoebaOutOfPlaneBendForces(Context& context, AmoebaOutOfPlaneBendForce& amoebaOutOfPlaneBendForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
expectedForces.resize(positions.size());
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
for (unsigned int ii = 0; ii < expectedForces.size(); ii++) {
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaOutOfPlaneBendForce.getNumOutOfPlaneBends(); ii++ ){
computeAmoebaOutOfPlaneBendForce(ii, positions, amoebaOutOfPlaneBendForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
for (int ii = 0; ii < amoebaOutOfPlaneBendForce.getNumOutOfPlaneBends(); ii++) {
computeAmoebaOutOfPlaneBendForce(ii, positions, amoebaOutOfPlaneBendForce, expectedForces, expectedEnergy);
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaOutOfPlaneBendForce& amoebaOutOfPlaneBendForce,
double tolerance, const std::string& idString, FILE* log) {
void compareWithExpectedForceAndEnergy(Context& context, AmoebaOutOfPlaneBendForce& amoebaOutOfPlaneBendForce,
double tolerance, const std::string& idString) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaOutOfPlaneBendForces( context, amoebaOutOfPlaneBendForce, expectedForces, &expectedEnergy, log );
computeAmoebaOutOfPlaneBendForces(context, amoebaOutOfPlaneBendForce, expectedForces, &expectedEnergy);
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
}
void testOneOutOfPlaneBend( FILE* log ) {
void testOneOutOfPlaneBend() {
System system;
int numberOfParticles = 4;
for( int ii = 0; ii < numberOfParticles; ii++ ){
for (int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
......@@ -314,27 +273,27 @@ void testOneOutOfPlaneBend( FILE* log ) {
AmoebaOutOfPlaneBendForce* amoebaOutOfPlaneBendForce = new AmoebaOutOfPlaneBendForce();
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendCubic( -0.1400000E-01 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendQuartic( 0.5600000E-04 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendPentic( -0.7000000E-06 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendSextic( 0.2200000E-07 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendCubic( -0.1400000E-01);
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendQuartic( 0.5600000E-04);
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendPentic( -0.7000000E-06);
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendSextic( 0.2200000E-07);
double kOutOfPlaneBend = 0.328682196E-01;
amoebaOutOfPlaneBendForce->addOutOfPlaneBend(0, 1, 2, 3, kOutOfPlaneBend );
amoebaOutOfPlaneBendForce->addOutOfPlaneBend(0, 1, 2, 3, kOutOfPlaneBend);
system.addForce(amoebaOutOfPlaneBendForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 0.262660000E+02, 0.254130000E+02, 0.284200000E+01 );
positions[1] = Vec3( 0.269130000E+02, 0.266390000E+02, 0.353100000E+01 );
positions[0] = Vec3(0.262660000E+02, 0.254130000E+02, 0.284200000E+01);
positions[1] = Vec3(0.269130000E+02, 0.266390000E+02, 0.353100000E+01);
positions[2] = Vec3( 0.278860000E+02, 0.264630000E+02, 0.426300000E+01 );
positions[3] = Vec3( 0.245568230E+02, 0.250215290E+02, 0.796852800E+01 );
positions[2] = Vec3(0.278860000E+02, 0.264630000E+02, 0.426300000E+01);
positions[3] = Vec3(0.245568230E+02, 0.250215290E+02, 0.796852800E+01);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend", log );
compareWithExpectedForceAndEnergy(context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend");
// Try changing the bend parameters and make sure it's still correct.
......@@ -342,21 +301,21 @@ void testOneOutOfPlaneBend( FILE* log ) {
bool exceptionThrown = false;
try {
// This should throw an exception.
compareWithExpectedForceAndEnergy( context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend", log );
compareWithExpectedForceAndEnergy(context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend");
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaOutOfPlaneBendForce->updateParametersInContext(context);
compareWithExpectedForceAndEnergy( context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend", log );
compareWithExpectedForceAndEnergy(context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend");
}
void testOneOutOfPlaneBend2( FILE* log, int setId ) {
void testOneOutOfPlaneBend2(int setId) {
System system;
int numberOfParticles = 4;
for( int ii = 0; ii < numberOfParticles; ii++ ){
for (int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
......@@ -364,10 +323,10 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
AmoebaOutOfPlaneBendForce* amoebaOutOfPlaneBendForce = new AmoebaOutOfPlaneBendForce();
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendCubic( -0.1400000E-01 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendQuartic( 0.5600000E-04 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendPentic( -0.7000000E-06 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendSextic( 0.2200000E-07 );
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendCubic( -0.1400000E-01);
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendQuartic( 0.5600000E-04);
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendPentic( -0.7000000E-06);
amoebaOutOfPlaneBendForce->setAmoebaGlobalOutOfPlaneBendSextic( 0.2200000E-07);
/*
285 441 442 443 444 0.328682196E-01
286 441 442 444 443 0.164493407E-01
......@@ -387,139 +346,106 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
*/
std::map<int,Vec3> coordinates;
coordinates[440] = Vec3( 0.893800000E+01, 0.439800000E+01, 0.343100000E+01 );
coordinates[441] = Vec3( 0.779100000E+01, 0.614600000E+01, 0.390100000E+01 );
coordinates[442] = Vec3( 0.915400000E+01, 0.683900000E+01, 0.389400000E+01 );
coordinates[443] = Vec3( 0.101770000E+02, 0.619000000E+01, 0.379900000E+01 );
coordinates[444] = Vec3( 0.921000000E+01, 0.813800000E+01, 0.398600000E+01 );
coordinates[445] = Vec3( 0.708500000E+01, 0.672900000E+01, 0.332700000E+01 );
coordinates[446] = Vec3( 0.744300000E+01, 0.605200000E+01, 0.491900000E+01 );
coordinates[447] = Vec3( 0.100820000E+02, 0.859300000E+01, 0.398200000E+01 );
coordinates[448] = Vec3( 0.838000000E+01, 0.866100000E+01, 0.406000000E+01 );
coordinates[440] = Vec3( 0.893800000E+01, 0.439800000E+01, 0.343100000E+01);
coordinates[441] = Vec3( 0.779100000E+01, 0.614600000E+01, 0.390100000E+01);
coordinates[442] = Vec3( 0.915400000E+01, 0.683900000E+01, 0.389400000E+01);
coordinates[443] = Vec3( 0.101770000E+02, 0.619000000E+01, 0.379900000E+01);
coordinates[444] = Vec3( 0.921000000E+01, 0.813800000E+01, 0.398600000E+01);
coordinates[445] = Vec3( 0.708500000E+01, 0.672900000E+01, 0.332700000E+01);
coordinates[446] = Vec3( 0.744300000E+01, 0.605200000E+01, 0.491900000E+01);
coordinates[447] = Vec3( 0.100820000E+02, 0.859300000E+01, 0.398200000E+01);
coordinates[448] = Vec3( 0.838000000E+01, 0.866100000E+01, 0.406000000E+01);
double kOutOfPlaneBend = 0.328682196E-01;
std::vector<int> particleIndices;
if( setId == 1 ){
particleIndices.push_back( 441 );
particleIndices.push_back( 442 );
particleIndices.push_back( 443 );
particleIndices.push_back( 444 );
if (setId == 1) {
particleIndices.push_back(441);
particleIndices.push_back(442);
particleIndices.push_back(443);
particleIndices.push_back(444);
kOutOfPlaneBend = 0.328682196E-01;
} else if( setId == 2 ){
particleIndices.push_back( 441 );
particleIndices.push_back( 442 );
particleIndices.push_back( 444 );
particleIndices.push_back( 443 );
} else if (setId == 2) {
particleIndices.push_back(441);
particleIndices.push_back(442);
particleIndices.push_back(444);
particleIndices.push_back(443);
kOutOfPlaneBend = 0.164493407E-01;
} else if( setId == 3 ){
particleIndices.push_back( 443 );
particleIndices.push_back( 442 );
particleIndices.push_back( 444 );
particleIndices.push_back( 441 );
} else if (setId == 3) {
particleIndices.push_back(443);
particleIndices.push_back(442);
particleIndices.push_back(444);
particleIndices.push_back(441);
kOutOfPlaneBend = 0.636650407E-02;
} else if( setId == 4 ){
particleIndices.push_back( 442 );
particleIndices.push_back( 444 );
particleIndices.push_back( 447 );
particleIndices.push_back( 448 );
} else if (setId == 4) {
particleIndices.push_back(442);
particleIndices.push_back(444);
particleIndices.push_back(447);
particleIndices.push_back(448);
kOutOfPlaneBend = 0.392956472E-02;
} else if( setId == 5 ){
particleIndices.push_back( 442 );
particleIndices.push_back( 444 );
particleIndices.push_back( 448 );
particleIndices.push_back( 447 );
} else if (setId == 5) {
particleIndices.push_back(442);
particleIndices.push_back(444);
particleIndices.push_back(448);
particleIndices.push_back(447);
kOutOfPlaneBend = 0.392956472E-02;
} else if( setId == 6 ){
particleIndices.push_back( 447 );
particleIndices.push_back( 444 );
particleIndices.push_back( 448 );
particleIndices.push_back( 442 );
} else if (setId == 6) {
particleIndices.push_back(447);
particleIndices.push_back(444);
particleIndices.push_back(448);
particleIndices.push_back(442);
kOutOfPlaneBend = 0.214755281E-01;
} else {
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "Set id %d not recognized.\n", setId );
}
#endif
std::stringstream buffer;
buffer << "Set id " << setId << " not recognized.";
throw OpenMMException( buffer.str() );
throw OpenMMException(buffer.str());
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "Set id %d.\n", setId );
}
#endif
amoebaOutOfPlaneBendForce->addOutOfPlaneBend(0, 1, 2, 3, kOutOfPlaneBend );
amoebaOutOfPlaneBendForce->addOutOfPlaneBend(0, 1, 2, 3, kOutOfPlaneBend);
system.addForce(amoebaOutOfPlaneBendForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
std::vector<Vec3> positions(numberOfParticles);
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
if( coordinates.find( particleIndices[ii] ) == coordinates.end() ){
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "Coordinates %d not loaded.", particleIndices[ii] );
}
#endif
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
if (coordinates.find(particleIndices[ii]) == coordinates.end()) {
std::stringstream buffer;
buffer << "Coordinates " << particleIndices[ii] << " not loaded.";
throw OpenMMException( buffer.str() );
throw OpenMMException(buffer.str());
}
positions[ii] = coordinates[particleIndices[ii]];
}
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend", log );
compareWithExpectedForceAndEnergy(context, *amoebaOutOfPlaneBendForce, TOL, "testOneOutOfPlaneBend");
static int iter = 0;
static std::map<int,Vec3> totalForces;
static double totalEnergy;
if( iter == 0 ){
totalForces[441] = Vec3( 0.0, 0.0, 0.0 );
totalForces[442] = Vec3( 0.0, 0.0, 0.0 );
totalForces[443] = Vec3( 0.0, 0.0, 0.0 );
totalForces[444] = Vec3( 0.0, 0.0, 0.0 );
totalForces[445] = Vec3( 0.0, 0.0, 0.0 );
totalForces[446] = Vec3( 0.0, 0.0, 0.0 );
totalForces[447] = Vec3( 0.0, 0.0, 0.0 );
totalForces[448] = Vec3( 0.0, 0.0, 0.0 );
totalForces[449] = Vec3( 0.0, 0.0, 0.0 );
if (iter == 0) {
totalForces[441] = Vec3( 0.0, 0.0, 0.0);
totalForces[442] = Vec3( 0.0, 0.0, 0.0);
totalForces[443] = Vec3( 0.0, 0.0, 0.0);
totalForces[444] = Vec3( 0.0, 0.0, 0.0);
totalForces[445] = Vec3( 0.0, 0.0, 0.0);
totalForces[446] = Vec3( 0.0, 0.0, 0.0);
totalForces[447] = Vec3( 0.0, 0.0, 0.0);
totalForces[448] = Vec3( 0.0, 0.0, 0.0);
totalForces[449] = Vec3( 0.0, 0.0, 0.0);
totalEnergy = 0.0;
}
iter++;
std::vector<Vec3> forces;
forces.resize( numberOfParticles );
forces.resize(numberOfParticles);
double energy;
computeAmoebaOutOfPlaneBendForce( 0, positions, *amoebaOutOfPlaneBendForce, forces, &energy, log );
computeAmoebaOutOfPlaneBendForce(0, positions, *amoebaOutOfPlaneBendForce, forces, &energy);
totalEnergy += energy;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
for( unsigned int jj = 0; jj < 3; jj++ ){
for (unsigned int ii = 0; ii < numberOfParticles; ii++) {
for (unsigned int jj = 0; jj < 3; jj++) {
totalForces[particleIndices[ii]][jj] += forces[ii][jj];
}
}
if( iter == 6 ){
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: energy=%14.7e\n", totalEnergy);
for( std::map<int,Vec3>::iterator ii = totalForces.begin(); ii != totalForces.end(); ii++ ){
int particleIndex = ii->first;
Vec3 forces = ii->second;
(void) fprintf( log, "%6d [%14.7e %14.7e %14.7e] \n", particleIndex,
forces[0], forces[1], forces[2] );
}
(void) fflush( log );
}
#endif
}
}
int main(int argc, char* argv[]) {
......@@ -528,9 +454,8 @@ int main(int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneOutOfPlaneBend( log );
testOneOutOfPlaneBend();
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaPiTorsionForce.cpp
View file @ f11bafd9
......@@ -63,7 +63,7 @@ const double TOL = 1e-5;
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
static void crossProductVector3(double* vectorX, double* vectorY, double* vectorZ) {
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
......@@ -72,43 +72,35 @@ static void crossProductVector3( double* vectorX, double* vectorY, double* vecto
return;
}
static double dotVector3( double* vectorX, double* vectorY ){
static double dotVector3(double* vectorX, double* vectorY) {
return vectorX[0]*vectorY[0] + vectorX[1]*vectorY[1] + vectorX[2]*vectorY[2];
}
static void computeAmoebaPiTorsionForce(int bondIndex, std::vector<Vec3>& positions, AmoebaPiTorsionForce& amoebaPiTorsionForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
std::vector<Vec3>& forces, double* energy) {
int particle1, particle2, particle3, particle4, particle5, particle6;
double kTorsion;
amoebaPiTorsionForce.getPiTorsionParameters(bondIndex, particle1, particle2, particle3, particle4, particle5, particle6, kTorsion);
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForce: bond %d [%d %d %d %d %d %d] k=%10.3e\n",
bondIndex, particle1, particle2, particle3, particle4, particle5, particle6, kTorsion );
(void) fflush( log );
}
#endif
enum { AD, BD, EC, FC, P, Q, CP, DC, QD, T, U, TU, DP, QC, dT, dU, dP, dQ, dC1, dC2, dD1, dD2, LastDeltaIndex };
double deltaR[LastDeltaIndex][3];
enum { A, B, C, D, E, F, LastAtomIndex };
double d[LastAtomIndex][3];
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[AD][ii] = positions[particle1][ii] - positions[particle4][ii];
deltaR[BD][ii] = positions[particle2][ii] - positions[particle4][ii];
deltaR[EC][ii] = positions[particle5][ii] - positions[particle3][ii];
deltaR[FC][ii] = positions[particle6][ii] - positions[particle3][ii];
}
crossProductVector3( deltaR[AD], deltaR[BD], deltaR[P] );
crossProductVector3( deltaR[EC], deltaR[FC], deltaR[Q] );
for( int ii = 0; ii < 3; ii++ ){
crossProductVector3(deltaR[AD], deltaR[BD], deltaR[P]);
crossProductVector3(deltaR[EC], deltaR[FC], deltaR[Q]);
for (int ii = 0; ii < 3; ii++) {
deltaR[CP][ii] = -deltaR[P][ii];
deltaR[DC][ii] = positions[particle4][ii] - positions[particle3][ii];
deltaR[QD][ii] = deltaR[Q][ii];
......@@ -116,25 +108,25 @@ static void computeAmoebaPiTorsionForce(int bondIndex, std::vector<Vec3>& posit
deltaR[P][ii] += positions[particle3][ii];
deltaR[Q][ii] += positions[particle4][ii];
}
crossProductVector3( deltaR[CP], deltaR[DC], deltaR[T] );
crossProductVector3( deltaR[DC], deltaR[QD], deltaR[U] );
crossProductVector3( deltaR[T], deltaR[U], deltaR[TU] );
crossProductVector3(deltaR[CP], deltaR[DC], deltaR[T] );
crossProductVector3(deltaR[DC], deltaR[QD], deltaR[U] );
crossProductVector3(deltaR[T], deltaR[U], deltaR[TU]);
double rT2 = dotVector3( deltaR[T], deltaR[T] );
double rU2 = dotVector3( deltaR[U], deltaR[U] );
double rTrU = sqrt( rT2*rU2 );
if( rTrU <= 0.0 ){
double rT2 = dotVector3(deltaR[T], deltaR[T]);
double rU2 = dotVector3(deltaR[U], deltaR[U]);
double rTrU = sqrt(rT2*rU2);
if (rTrU <= 0.0) {
return;
}
double rDC = dotVector3( deltaR[DC], deltaR[DC] );
rDC = sqrt( rDC );
double rDC = dotVector3(deltaR[DC], deltaR[DC]);
rDC = sqrt(rDC);
double cosine = dotVector3( deltaR[T], deltaR[U] );
double cosine = dotVector3(deltaR[T], deltaR[U]);
cosine /= rTrU;
double sine = dotVector3( deltaR[DC], deltaR[TU] );
sine /= ( rDC*rTrU );
double sine = dotVector3(deltaR[DC], deltaR[TU]);
sine /= (rDC*rTrU);
double cosine2 = cosine*cosine - sine*sine;
double sine2 = 2.0*cosine*sine;
......@@ -144,37 +136,37 @@ static void computeAmoebaPiTorsionForce(int bondIndex, std::vector<Vec3>& posit
double dedphi = kTorsion*dphi2;
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[DP][ii] = positions[particle4][ii] - deltaR[P][ii];
deltaR[QC][ii] = deltaR[Q][ii] - positions[particle3][ii];
}
double factorT = dedphi/( rDC*rT2 );
double factorU = -dedphi/( rDC*rU2 );
double factorT = dedphi/(rDC*rT2);
double factorU = -dedphi/(rDC*rU2);
crossProductVector3( deltaR[T], deltaR[DC], deltaR[dT] );
crossProductVector3( deltaR[U], deltaR[DC], deltaR[dU] );
for( int ii = 0; ii < 3; ii++ ){
crossProductVector3(deltaR[T], deltaR[DC], deltaR[dT] );
crossProductVector3(deltaR[U], deltaR[DC], deltaR[dU] );
for (int ii = 0; ii < 3; ii++) {
deltaR[dT][ii] *= factorT;
deltaR[dU][ii] *= factorU;
}
crossProductVector3( deltaR[dT], deltaR[DC], deltaR[dP] );
crossProductVector3( deltaR[dU], deltaR[DC], deltaR[dQ] );
crossProductVector3(deltaR[dT], deltaR[DC], deltaR[dP] );
crossProductVector3(deltaR[dU], deltaR[DC], deltaR[dQ] );
crossProductVector3( deltaR[DP], deltaR[dT], deltaR[dC1] );
crossProductVector3( deltaR[dU], deltaR[QD], deltaR[dC2] );
crossProductVector3(deltaR[DP], deltaR[dT], deltaR[dC1] );
crossProductVector3(deltaR[dU], deltaR[QD], deltaR[dC2] );
crossProductVector3( deltaR[dT], deltaR[CP], deltaR[dD1] );
crossProductVector3( deltaR[QC], deltaR[dU], deltaR[dD2] );
crossProductVector3(deltaR[dT], deltaR[CP], deltaR[dD1] );
crossProductVector3(deltaR[QC], deltaR[dU], deltaR[dD2] );
crossProductVector3( deltaR[BD], deltaR[dP], d[A] );
crossProductVector3( deltaR[dP], deltaR[AD], d[B] );
crossProductVector3(deltaR[BD], deltaR[dP], d[A] );
crossProductVector3(deltaR[dP], deltaR[AD], d[B] );
crossProductVector3( deltaR[FC], deltaR[dQ], d[E] );
crossProductVector3( deltaR[dQ], deltaR[EC], d[F] );
crossProductVector3(deltaR[FC], deltaR[dQ], d[E] );
crossProductVector3(deltaR[dQ], deltaR[EC], d[F] );
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
d[C][ii] = deltaR[dC1][ii] + deltaR[dC2][ii] + deltaR[dP][ii] - d[E][ii] - d[F][ii];
d[D][ii] = deltaR[dD1][ii] + deltaR[dD2][ii] + deltaR[dQ][ii] - d[A][ii] - d[B][ii];
}
......@@ -212,71 +204,48 @@ static void computeAmoebaPiTorsionForce(int bondIndex, std::vector<Vec3>& posit
return;
}
static void computeAmoebaPiTorsionForces( Context& context, AmoebaPiTorsionForce& amoebaPiTorsionForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
static void computeAmoebaPiTorsionForces(Context& context, AmoebaPiTorsionForce& amoebaPiTorsionForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
expectedForces.resize(positions.size());
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
for (unsigned int ii = 0; ii < expectedForces.size(); ii++) {
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaPiTorsionForce.getNumPiTorsions(); ii++ ){
computeAmoebaPiTorsionForce(ii, positions, amoebaPiTorsionForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
for (int ii = 0; ii < amoebaPiTorsionForce.getNumPiTorsions(); ii++) {
computeAmoebaPiTorsionForce(ii, positions, amoebaPiTorsionForce, expectedForces, expectedEnergy);
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaPiTorsionForce& amoebaPiTorsionForce,
double tolerance, const std::string& idString, FILE* log) {
void compareWithExpectedForceAndEnergy(Context& context, AmoebaPiTorsionForce& amoebaPiTorsionForce,
double tolerance, const std::string& idString) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaPiTorsionForces( context, amoebaPiTorsionForce, expectedForces, &expectedEnergy, log );
computeAmoebaPiTorsionForces(context, amoebaPiTorsionForce, expectedForces, &expectedEnergy);
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
}
void testOnePiTorsion( FILE* log ) {
void testOnePiTorsion() {
System system;
int numberOfParticles = 6;
for( int ii = 0; ii < numberOfParticles; ii++ ){
for (int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
......@@ -285,23 +254,23 @@ void testOnePiTorsion( FILE* log ) {
AmoebaPiTorsionForce* amoebaPiTorsionForce = new AmoebaPiTorsionForce();
double kTorsion = 6.85;
amoebaPiTorsionForce->addPiTorsion(0, 1, 2, 3, 4, 5, kTorsion );
amoebaPiTorsionForce->addPiTorsion(0, 1, 2, 3, 4, 5, kTorsion);
system.addForce(amoebaPiTorsionForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 0.262660000E+02, 0.254130000E+02, 0.284200000E+01 );
positions[1] = Vec3( 0.278860000E+02, 0.264630000E+02, 0.426300000E+01 );
positions[2] = Vec3( 0.269130000E+02, 0.266390000E+02, 0.353100000E+01 );
positions[0] = Vec3(0.262660000E+02, 0.254130000E+02, 0.284200000E+01);
positions[1] = Vec3(0.278860000E+02, 0.264630000E+02, 0.426300000E+01);
positions[2] = Vec3(0.269130000E+02, 0.266390000E+02, 0.353100000E+01);
positions[3] = Vec3( 0.245568230E+02, 0.250215290E+02, 0.796852800E+01 );
positions[4] = Vec3( 0.261000000E+02, 0.292530000E+02, 0.520200000E+01 );
positions[5] = Vec3( 0.254124630E+02, 0.234691880E+02, 0.773335400E+01 );
positions[3] = Vec3(0.245568230E+02, 0.250215290E+02, 0.796852800E+01);
positions[4] = Vec3(0.261000000E+02, 0.292530000E+02, 0.520200000E+01);
positions[5] = Vec3(0.254124630E+02, 0.234691880E+02, 0.773335400E+01);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaPiTorsionForce, TOL, "testOnePiTorsion", log );
compareWithExpectedForceAndEnergy(context, *amoebaPiTorsionForce, TOL, "testOnePiTorsion");
// Try changing the torsion parameters and make sure it's still correct.
......@@ -309,14 +278,14 @@ void testOnePiTorsion( FILE* log ) {
bool exceptionThrown = false;
try {
// This should throw an exception.
compareWithExpectedForceAndEnergy( context, *amoebaPiTorsionForce, TOL, "testOnePiTorsion", log );
compareWithExpectedForceAndEnergy(context, *amoebaPiTorsionForce, TOL, "testOnePiTorsion");
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaPiTorsionForce->updateParametersInContext(context);
compareWithExpectedForceAndEnergy( context, *amoebaPiTorsionForce, TOL, "testOnePiTorsion", log );
compareWithExpectedForceAndEnergy(context, *amoebaPiTorsionForce, TOL, "testOnePiTorsion");
}
int main(int argc, char* argv[]) {
......@@ -325,8 +294,7 @@ int main(int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOnePiTorsion( log );
testOnePiTorsion();
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaStretchBendForce.cpp
View file @ f11bafd9
......@@ -64,7 +64,7 @@ const double DegreesToRadians = PI_M/180.0;
--------------------------------------------------------------------------------------- */
static void crossProductVector3( double* vectorX, double* vectorY, double* vectorZ ){
static void crossProductVector3(double* vectorX, double* vectorY, double* vectorZ) {
vectorZ[0] = vectorX[1]*vectorY[2] - vectorX[2]*vectorY[1];
vectorZ[1] = vectorX[2]*vectorY[0] - vectorX[0]*vectorY[2];
......@@ -73,27 +73,19 @@ static void crossProductVector3( double* vectorX, double* vectorY, double* vecto
return;
}
static double dotVector3( double* vectorX, double* vectorY ){
static double dotVector3(double* vectorX, double* vectorY) {
return vectorX[0]*vectorY[0] + vectorX[1]*vectorY[1] + vectorX[2]*vectorY[2];
}
static void computeAmoebaStretchBendForce(int bondIndex, std::vector<Vec3>& positions, AmoebaStretchBendForce& amoebaStretchBendForce,
std::vector<Vec3>& forces, double* energy, FILE* log ) {
std::vector<Vec3>& forces, double* energy) {
int particle1, particle2, particle3;
double abBondLength, cbBondLength, angleStretchBend, kStretchBend, k2StretchBend;
amoebaStretchBendForce.getStretchBendParameters(bondIndex, particle1, particle2, particle3, abBondLength, cbBondLength, angleStretchBend, kStretchBend, k2StretchBend);
angleStretchBend *= RADIAN;
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForce: bond %d [%d %d %d] ab=%10.3e cb=%10.3e angle=%10.3e k1=%10.3e k2=%10.3e\n",
bondIndex, particle1, particle2, particle3, abBondLength, cbBondLength, angleStretchBend, kStretchBend, k2StretchBend );
(void) fflush( log );
}
#endif
enum { A, B, C, LastAtomIndex };
enum { AB, CB, CBxAB, ABxP, CBxP, LastDeltaIndex };
......@@ -105,31 +97,31 @@ static void computeAmoebaStretchBendForce(int bondIndex, std::vector<Vec3>& pos
double deltaR[LastDeltaIndex][3];
double rAB2 = 0.0;
double rCB2 = 0.0;
for( int ii = 0; ii < 3; ii++ ){
for (int ii = 0; ii < 3; ii++) {
deltaR[AB][ii] = positions[particle1][ii] - positions[particle2][ii];
rAB2 += deltaR[AB][ii]*deltaR[AB][ii];
deltaR[CB][ii] = positions[particle3][ii] - positions[particle2][ii];
rCB2 += deltaR[CB][ii]*deltaR[CB][ii];
}
double rAB = sqrt( rAB2 );
double rCB = sqrt( rCB2 );
double rAB = sqrt(rAB2);
double rCB = sqrt(rCB2);
crossProductVector3( deltaR[CB], deltaR[AB], deltaR[CBxAB] );
double rP = dotVector3( deltaR[CBxAB], deltaR[CBxAB] );
rP = sqrt( rP );
crossProductVector3(deltaR[CB], deltaR[AB], deltaR[CBxAB]);
double rP = dotVector3(deltaR[CBxAB], deltaR[CBxAB]);
rP = sqrt(rP);
if( rP <= 0.0 ){
if (rP <= 0.0) {
return;
}
double dot = dotVector3( deltaR[CB], deltaR[AB] );
double dot = dotVector3(deltaR[CB], deltaR[AB]);
double cosine = dot/(rAB*rCB);
double angle;
if( cosine >= 1.0 ){
if (cosine >= 1.0) {
angle = 0.0;
}
else if( cosine <= -1.0 ){
else if (cosine <= -1.0) {
angle = PI_M;
}
else {
......@@ -141,9 +133,9 @@ static void computeAmoebaStretchBendForce(int bondIndex, std::vector<Vec3>& pos
// P = CBxAB
crossProductVector3( deltaR[AB], deltaR[CBxAB], deltaR[ABxP] );
crossProductVector3( deltaR[CB], deltaR[CBxAB], deltaR[CBxP] );
for( int ii = 0; ii < 3; ii++ ){
crossProductVector3(deltaR[AB], deltaR[CBxAB], deltaR[ABxP]);
crossProductVector3(deltaR[CB], deltaR[CBxAB], deltaR[CBxP]);
for (int ii = 0; ii < 3; ii++) {
deltaR[ABxP][ii] *= termA;
deltaR[CBxP][ii] *= termC;
}
......@@ -161,14 +153,14 @@ static void computeAmoebaStretchBendForce(int bondIndex, std::vector<Vec3>& pos
// forces
// calculate forces for atoms a, b, c
// the force for b is then -( a + c)
// the force for b is then -(a + c)
double subForce[LastAtomIndex][3];
double dt = angle - angleStretchBend;
for( int jj = 0; jj < 3; jj++ ){
for (int jj = 0; jj < 3; jj++) {
subForce[A][jj] = kStretchBend*dt*termA*deltaR[AB][jj] + drkk*deltaR[ABxP][jj];
subForce[C][jj] = k2StretchBend*dt*termC*deltaR[CB][jj] + drkk*deltaR[CBxP][jj];
subForce[B][jj] = -( subForce[A][jj] + subForce[C][jj] );
subForce[B][jj] = -(subForce[A][jj] + subForce[C][jj]);
}
// ---------------------------------------------------------------------------------------
......@@ -188,81 +180,49 @@ static void computeAmoebaStretchBendForce(int bondIndex, std::vector<Vec3>& pos
forces[particle3][2] -= subForce[2][2];
*energy += dt*drkk;
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForce: angle=%10.3e dt=%10.3e dr=%10.3e\n", angle, dt, dr );
(void) fflush( log );
}
#endif
return;
}
static void computeAmoebaStretchBendForces( Context& context, AmoebaStretchBendForce& amoebaStretchBendForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy, FILE* log ) {
static void computeAmoebaStretchBendForces(Context& context, AmoebaStretchBendForce& amoebaStretchBendForce,
std::vector<Vec3>& expectedForces, double* expectedEnergy) {
// get positions and zero forces
State state = context.getState(State::Positions);
std::vector<Vec3> positions = state.getPositions();
expectedForces.resize( positions.size() );
expectedForces.resize(positions.size());
for( unsigned int ii = 0; ii < expectedForces.size(); ii++ ){
for (unsigned int ii = 0; ii < expectedForces.size(); ii++) {
expectedForces[ii][0] = expectedForces[ii][1] = expectedForces[ii][2] = 0.0;
}
// calculates forces/energy
*expectedEnergy = 0.0;
for( int ii = 0; ii < amoebaStretchBendForce.getNumStretchBends(); ii++ ){
computeAmoebaStretchBendForce(ii, positions, amoebaStretchBendForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]\n", ii, expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2] );
}
(void) fflush( log );
for (int ii = 0; ii < amoebaStretchBendForce.getNumStretchBends(); ii++) {
computeAmoebaStretchBendForce(ii, positions, amoebaStretchBendForce, expectedForces, expectedEnergy);
}
#endif
return;
}
void compareWithExpectedForceAndEnergy( Context& context, AmoebaStretchBendForce& amoebaStretchBendForce,
double tolerance, const std::string& idString, FILE* log) {
void compareWithExpectedForceAndEnergy(Context& context, AmoebaStretchBendForce& amoebaStretchBendForce,
double tolerance, const std::string& idString) {
std::vector<Vec3> expectedForces;
double expectedEnergy;
computeAmoebaStretchBendForces( context, amoebaStretchBendForce, expectedForces, &expectedEnergy, log );
computeAmoebaStretchBendForces(context, amoebaStretchBendForce, expectedForces, &expectedEnergy);
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
}
void testOneStretchBend( FILE* log ) {
void testOneStretchBend() {
System system;
int numberOfParticles = 3;
for( int ii = 0; ii < numberOfParticles; ii++ ){
for (int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
......@@ -276,19 +236,19 @@ void testOneStretchBend( FILE* log ) {
//double kStretchBend = 0.750491578E-01;
double kStretchBend = 1.0;
amoebaStretchBendForce->addStretchBend(0, 1, 2, abLength, cbLength, angleStretchBend, kStretchBend, kStretchBend );
amoebaStretchBendForce->addStretchBend(0, 1, 2, abLength, cbLength, angleStretchBend, kStretchBend, kStretchBend);
system.addForce(amoebaStretchBendForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 0.262660000E+02, 0.254130000E+02, 0.284200000E+01 );
positions[1] = Vec3( 0.273400000E+02, 0.244300000E+02, 0.261400000E+01 );
positions[2] = Vec3( 0.269573220E+02, 0.236108860E+02, 0.216376800E+01 );
positions[0] = Vec3(0.262660000E+02, 0.254130000E+02, 0.284200000E+01);
positions[1] = Vec3(0.273400000E+02, 0.244300000E+02, 0.261400000E+01);
positions[2] = Vec3(0.269573220E+02, 0.236108860E+02, 0.216376800E+01);
context.setPositions(positions);
compareWithExpectedForceAndEnergy( context, *amoebaStretchBendForce, TOL, "testOneStretchBend", log );
compareWithExpectedForceAndEnergy(context, *amoebaStretchBendForce, TOL, "testOneStretchBend");
// Try changing the stretch-bend parameters and make sure it's still correct.
......@@ -296,14 +256,14 @@ void testOneStretchBend( FILE* log ) {
bool exceptionThrown = false;
try {
// This should throw an exception.
compareWithExpectedForceAndEnergy( context, *amoebaStretchBendForce, TOL, "testOneStretchBend", log );
compareWithExpectedForceAndEnergy(context, *amoebaStretchBendForce, TOL, "testOneStretchBend");
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaStretchBendForce->updateParametersInContext(context);
compareWithExpectedForceAndEnergy( context, *amoebaStretchBendForce, TOL, "testOneStretchBend", log );
compareWithExpectedForceAndEnergy(context, *amoebaStretchBendForce, TOL, "testOneStretchBend");
}
int main(int argc, char* argv[]) {
......@@ -312,8 +272,7 @@ int main(int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testOneStretchBend( log );
testOneStretchBend();
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaTorsionTorsionForce.cpp
View file @ f11bafd9
......@@ -48,7 +48,7 @@ extern "C" void registerAmoebaCudaKernelFactories();
const double TOL = 1e-4;
TorsionTorsionGrid& getTorsionGrid( int gridIndex ) {
TorsionTorsionGrid& getTorsionGrid(int gridIndex) {
static double grid[4][625][6] = {
{
......@@ -2558,22 +2558,22 @@ TorsionTorsionGrid& getTorsionGrid( int gridIndex ) {
// static std::vector< std::vector< std::vector<double> > > TorsionTorsionGrid
static std::vector<TorsionTorsionGrid> grids;
if( grids.size() == 0 ){
if (grids.size() == 0) {
grids.resize(4);
for( int ii = 0; ii < 4; ii++ ){
grids[ii].resize( 25 );
for( int jj = 0; jj < 25; jj++ ){
for (int ii = 0; ii < 4; ii++) {
grids[ii].resize(25);
for (int jj = 0; jj < 25; jj++) {
grids[ii][jj].resize(25);
for( int kk = 0; kk < 25; kk++ ){
for (int kk = 0; kk < 25; kk++) {
grids[ii][jj][kk].resize(6);
}
}
int index = 0;
for( int jj = 0; jj < 25; jj++ ){
for( int kk = 0; kk < 25; kk++ ){
for (int jj = 0; jj < 25; jj++) {
for (int kk = 0; kk < 25; kk++) {
int jjIndex = static_cast<int>(((grid[ii][index][0] + 180.0)/15.0)+1.0e-05);
int kkIndex = static_cast<int>(((grid[ii][index][1] + 180.0)/15.0)+1.0e-05);
for( int ll = 0; ll < 6; ll++ ){
for (int ll = 0; ll < 6; ll++) {
grids[ii][kk][jj][ll] = grid[ii][index][ll];
}
index++;
......@@ -2584,11 +2584,11 @@ TorsionTorsionGrid& getTorsionGrid( int gridIndex ) {
return grids[gridIndex];
}
void testTorsionTorsion( FILE* log, int systemId ) {
void testTorsionTorsion(int systemId) {
System system;
int numberOfParticles = 6;
for( int ii = 0; ii < numberOfParticles; ii++ ){
for (int ii = 0; ii < numberOfParticles; ii++) {
system.addParticle(1.0);
}
LangevinIntegrator integrator(0.0, 0.1, 0.01);
......@@ -2600,84 +2600,71 @@ void testTorsionTorsion( FILE* log, int systemId ) {
std::vector<Vec3> positions(numberOfParticles);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy;
if( systemId == 0 ){
if (systemId == 0) {
// villin: 2 19 20 21 38 25 grid=2
chiralCheckAtomIndex = 5;
gridIndex = 2;
positions[0] = Vec3( -0.422792800E+01, -0.110605910E+02, -0.508156700E+01 );
positions[1] = Vec3( -0.447153100E+01, -0.978627900E+01, -0.466405800E+01 );
positions[2] = Vec3( -0.531878400E+01, -0.940508600E+01, -0.352283100E+01 );
positions[3] = Vec3( -0.679606000E+01, -0.974353100E+01, -0.382975700E+01 );
positions[4] = Vec3( -0.760612300E+01, -0.992590200E+01, -0.275088400E+01 );
positions[5] = Vec3( -0.516893900E+01, -0.788347000E+01, -0.316943000E+01 );
positions[0] = Vec3(-0.422792800E+01, -0.110605910E+02, -0.508156700E+01);
positions[1] = Vec3(-0.447153100E+01, -0.978627900E+01, -0.466405800E+01);
positions[2] = Vec3(-0.531878400E+01, -0.940508600E+01, -0.352283100E+01);
positions[3] = Vec3(-0.679606000E+01, -0.974353100E+01, -0.382975700E+01);
positions[4] = Vec3(-0.760612300E+01, -0.992590200E+01, -0.275088400E+01);
positions[5] = Vec3(-0.516893900E+01, -0.788347000E+01, -0.316943000E+01);
expectedForces[0] = Vec3( 0.906091624E+00, -0.529814945E-01, 0.690384140E+00 );
expectedForces[1] = Vec3( -0.124550232E+01, -0.999341692E+00, -0.590867130E+00 );
expectedForces[2] = Vec3( 0.534419689E+00, 0.612404926E-01, 0.547380310E-01 );
expectedForces[3] = Vec3( -5.732010432E-01, 2.645718463E+00, -1.585204274E-01 );
expectedForces[4] = Vec3( 3.781920539E-01, -1.654635768E+00, 4.265386268E-03 );
expectedForces[5] = Vec3( 0.0, 0.0, 0.0 );
expectedForces[0] = Vec3( 0.906091624E+00, -0.529814945E-01, 0.690384140E+00);
expectedForces[1] = Vec3(-0.124550232E+01, -0.999341692E+00, -0.590867130E+00);
expectedForces[2] = Vec3( 0.534419689E+00, 0.612404926E-01, 0.547380310E-01);
expectedForces[3] = Vec3(-5.732010432E-01, 2.645718463E+00, -1.585204274E-01);
expectedForces[4] = Vec3( 3.781920539E-01, -1.654635768E+00, 4.265386268E-03);
expectedForces[5] = Vec3( 0.0, 0.0, 0.0);
expectedEnergy = -2.699654759E+00;
} else if( systemId == 1 ){
} else if (systemId == 1) {
// villin: 158 176 177 178 183 -1 0
chiralCheckAtomIndex = -1;
gridIndex = 0;
positions[0] = Vec3( -0.105946640E+02, -0.917797000E+00, 0.105486310E+02 );
positions[1] = Vec3( -0.115059090E+02, -0.141876700E+01, 0.966933200E+01 );
positions[2] = Vec3( -0.128314660E+02, -0.876338000E+00, 0.942959800E+01 );
positions[3] = Vec3( -0.130879850E+02, -0.760280000E-01, 0.814732200E+01 );
positions[4] = Vec3( -0.120888080E+02, 0.112050000E-01, 0.722704500E+01 );
positions[5] = Vec3( 0.0, 0.0, 0.0 );
positions[0] = Vec3(-0.105946640E+02, -0.917797000E+00, 0.105486310E+02);
positions[1] = Vec3(-0.115059090E+02, -0.141876700E+01, 0.966933200E+01);
positions[2] = Vec3(-0.128314660E+02, -0.876338000E+00, 0.942959800E+01);
positions[3] = Vec3(-0.130879850E+02, -0.760280000E-01, 0.814732200E+01);
positions[4] = Vec3(-0.120888080E+02, 0.112050000E-01, 0.722704500E+01);
positions[5] = Vec3( 0.0, 0.0, 0.0);
expectedForces[0] = Vec3( 4.165851130E-01, 6.608242922E-01, -8.082168261E-01 );
expectedForces[1] = Vec3( -6.024659721E-01, -8.878744406E-01, 1.322274444E+00 );
expectedForces[2] = Vec3( 3.196925118E-02, -3.137497848E-01, -8.207984001E-01 );
expectedForces[3] = Vec3( 3.842205941E-02, 2.602732089E-01, 1.547586195E-01 );
expectedForces[4] = Vec3( 1.154895485E-01, 2.805267242E-01, 1.519821623E-01 );
expectedForces[5] = Vec3( 0.0, 0.0, 0.0 );
expectedForces[0] = Vec3( 4.165851130E-01, 6.608242922E-01, -8.082168261E-01);
expectedForces[1] = Vec3(-6.024659721E-01, -8.878744406E-01, 1.322274444E+00);
expectedForces[2] = Vec3( 3.196925118E-02, -3.137497848E-01, -8.207984001E-01);
expectedForces[3] = Vec3( 3.842205941E-02, 2.602732089E-01, 1.547586195E-01);
expectedForces[4] = Vec3( 1.154895485E-01, 2.805267242E-01, 1.519821623E-01);
expectedForces[5] = Vec3( 0.0, 0.0, 0.0);
expectedEnergy = -3.372536909E+00;
}
amoebaTorsionTorsionForce->addTorsionTorsion( 0, 1, 2, 3, 4, chiralCheckAtomIndex, 0 );
amoebaTorsionTorsionForce->setTorsionTorsionGrid( 0, getTorsionGrid( gridIndex ) );
amoebaTorsionTorsionForce->addTorsionTorsion(0, 1, 2, 3, 4, chiralCheckAtomIndex, 0);
amoebaTorsionTorsionForce->setTorsionTorsionGrid(0, getTorsionGrid(gridIndex));
system.addForce(amoebaTorsionTorsionForce);
Context context(system, integrator, Platform::getPlatformByName( "CUDA"));
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
const double conversion = -1.0;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
for (unsigned int ii = 0; ii < forces.size(); ii++) {
forces[ii][0] *= conversion;
forces[ii][1] *= conversion;
forces[ii][2] *= conversion;
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaTorsionTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2],
forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
double tolerance = 1.0e-03;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
}
......@@ -2687,8 +2674,7 @@ int main(int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("CudaPrecision", std::string(argv[1]));
FILE* log = NULL;
testTorsionTorsion( log, 1 );
testTorsionTorsion(1);
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
......
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaVdwForce.cpp
View file @ f11bafd9
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