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Commit 5209c1cd authored by Mark Friedrichs's avatar Mark Friedrichs
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Lee-Ping's vdw dispersion correction 

added tests to TestCudaAmoebaVdwForce for dispersion correction using box of 216 water molecules
AmoebaVdwForce and AmoebaMultipoleForce now throw execptions if cutoff > 0.5*(box size)
parent 887d4e18
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Showing with 4323 additions and 2109 deletions
plugins/amoeba/openmmapi/include/openmm/AmoebaVdwForce.h
View file @ 5209c1cd
......@@ -129,6 +129,26 @@ public:
*/
const std::string& getEpsilonCombiningRule( void ) const;
/**
* LPW: Get whether to add a contribution to the energy that approximately represents the effect of VdW
* interactions beyond the cutoff distance. The energy depends on the volume of the periodic box, and is only
* applicable when periodic boundary conditions are used. When running simulations at constant pressure, adding
* this contribution can improve the quality of results.
*/
bool getUseDispersionCorrection() const {
return useDispersionCorrection;
}
/**
* Set whether to add a contribution to the energy that approximately represents the effect of VdW
* interactions beyond the cutoff distance. The energy depends on the volume of the periodic box, and is only
* applicable when periodic boundary conditions are used. When running simulations at constant pressure, adding
* this contribution can improve the quality of results.
*/
void setUseDispersionCorrection(bool useCorrection) {
useDispersionCorrection = useCorrection;
}
/**
* Set exclusions for specified particle
*
......@@ -195,6 +215,7 @@ private:
int usePBC;
int useNeighborList;
double cutoff;
bool useDispersionCorrection;
std::string sigmaCombiningRule;
std::string epsilonCombiningRule;
......@@ -234,3 +255,4 @@ public:
} // namespace OpenMM
#endif /*OPENMM_AMOEBA_VDW_FORCE_H_*/
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaVdwForceImpl.h
View file @ 5209c1cd
......@@ -41,6 +41,8 @@
namespace OpenMM {
class System;
/**
* This is the internal implementation of AmoebaVdwForce.
*/
......@@ -61,6 +63,11 @@ public:
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
std::vector<std::string> getKernelNames();
/**
* Compute the coefficient which, when divided by the periodic box volume, gives the
* long range dispersion correction to the energy.
*/
static double calcDispersionCorrection(const System& system, const AmoebaVdwForce& force);
private:
AmoebaVdwForce& owner;
Kernel kernel;
......@@ -69,3 +76,4 @@ private:
} // namespace OpenMM
#endif /*OPENMM_AMOEBA_VDW_FORCE_IMPL_H_*/
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @ 5209c1cd
......@@ -53,6 +53,16 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
if (owner.getNumMultipoles() != system.getNumParticles())
throw OpenMMException("AmoebaMultipoleForce must have exactly as many particles as the System it belongs to.");
// check cutoff < 0.5*boxSize
if (owner.getNonbondedMethod() == AmoebaMultipoleForce::PME) {
Vec3 boxVectors[3];
system.getDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
double cutoff = owner.getCutoffDistance();
if (cutoff > 0.5*boxVectors[0][0] || cutoff > 0.5*boxVectors[1][1] || cutoff > 0.5*boxVectors[2][2])
throw OpenMMException("AmoebaMultipoleForce: The cutoff distance cannot be greater than half the periodic box size.");
}
double quadrupoleValidationTolerance = 1.0e-05;
for( int ii = 0; ii < system.getNumParticles(); ii++ ){
......
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
View file @ 5209c1cd
......@@ -38,7 +38,7 @@ using namespace OpenMM;
using std::string;
using std::vector;
AmoebaVdwForce::AmoebaVdwForce() : sigmaCombiningRule("CUBIC-MEAN"), epsilonCombiningRule("HHG"), usePBC(0), cutoff(1.0e+10), useNeighborList(0) {
AmoebaVdwForce::AmoebaVdwForce() : sigmaCombiningRule("CUBIC-MEAN"), epsilonCombiningRule("HHG"), usePBC(0), cutoff(1.0e+10), useNeighborList(0), useDispersionCorrection(true) {
}
int AmoebaVdwForce::addParticle(int ivIndex, int classIndex, double sigma, double epsilon, double reductionFactor ) {
......@@ -131,3 +131,4 @@ int AmoebaVdwForce::getPBC( void ) const {
ForceImpl* AmoebaVdwForce::createImpl() {
return new AmoebaVdwForceImpl(*this);
}
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
View file @ 5209c1cd
......@@ -32,8 +32,11 @@
#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/AmoebaVdwForceImpl.h"
#include "openmm/amoebaKernels.h"
#include <map>
#include <stdio.h>
using namespace OpenMM;
using namespace std;
using std::pair;
using std::vector;
......@@ -51,6 +54,16 @@ void AmoebaVdwForceImpl::initialize(ContextImpl& context) {
if (owner.getNumParticles() != system.getNumParticles())
throw OpenMMException("AmoebaVdwForce must have exactly as many particles as the System it belongs to.");
// check that cutoff < 0.5*boxSize
if (owner.getPBC()) {
Vec3 boxVectors[3];
system.getDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
double cutoff = owner.getCutoff();
if (cutoff > 0.5*boxVectors[0][0] || cutoff > 0.5*boxVectors[1][1] || cutoff > 0.5*boxVectors[2][2])
throw OpenMMException("AmoebaVdwForce: The cutoff distance cannot be greater than half the periodic box size.");
}
kernel = context.getPlatform().createKernel(CalcAmoebaVdwForceKernel::Name(), context);
kernel.getAs<CalcAmoebaVdwForceKernel>().initialize(context.getSystem(), owner);
}
......@@ -61,9 +74,171 @@ double AmoebaVdwForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includ
return 0.0;
}
double AmoebaVdwForceImpl::calcDispersionCorrection(const System& system, const AmoebaVdwForce& force) {
// Amoeba VdW dispersion correction implemented by LPW
// There is no dispersion correction if PBC is off or the cutoff is set to the default value of ten billion (AmoebaVdwForce.cpp)
if (force.getPBC() == 0 || force.getUseNeighborList() == 0)
return 0.0;
// Identify all particle classes (defined by sigma and epsilon and reduction), and count the number of
// particles in each class.
map<pair<double, double>, int> classCounts;
for (int i = 0; i < force.getNumParticles(); i++) {
double sigma, epsilon, reduction;
// The variables reduction, ivindex, classindex are not used.
int ivindex, classindex;
// Get the sigma and epsilon parameters, ignoring everything else.
force.getParticleParameters(i, ivindex, classindex, sigma, epsilon, reduction);
pair<double, double> key = make_pair(sigma, epsilon);
map<pair<double, double>, int>::iterator entry = classCounts.find(key);
if (entry == classCounts.end())
classCounts[key] = 1;
else
entry->second++;
}
// Compute the VdW tapering coefficients. Mostly copied from amoebaCudaGpu.cpp.
double cutoff = force.getCutoff();
double vdwTaper = 0.90; // vdwTaper is a scaling factor, it is not a distance.
double c0 = 0.0;
double c1 = 0.0;
double c2 = 0.0;
double c3 = 0.0;
double c4 = 0.0;
double c5 = 0.0;
double vdwCut = cutoff;
double vdwTaperCut = vdwTaper*cutoff;
double vdwCut2 = vdwCut*vdwCut;
double vdwCut3 = vdwCut2*vdwCut;
double vdwCut4 = vdwCut2*vdwCut2;
double vdwCut5 = vdwCut2*vdwCut3;
double vdwCut6 = vdwCut3*vdwCut3;
double vdwCut7 = vdwCut3*vdwCut4;
double vdwTaperCut2 = vdwTaperCut*vdwTaperCut;
double vdwTaperCut3 = vdwTaperCut2*vdwTaperCut;
double vdwTaperCut4 = vdwTaperCut2*vdwTaperCut2;
double vdwTaperCut5 = vdwTaperCut2*vdwTaperCut3;
double vdwTaperCut6 = vdwTaperCut3*vdwTaperCut3;
double vdwTaperCut7 = vdwTaperCut3*vdwTaperCut4;
// get 5th degree multiplicative switching function coefficients;
double denom = 1.0 / (vdwCut - vdwTaperCut);
double denom2 = denom*denom;
denom = denom * denom2*denom2;
c0 = vdwCut * vdwCut2 * (vdwCut2 - 5.0 * vdwCut * vdwTaperCut + 10.0 * vdwTaperCut2) * denom;
c1 = -30.0 * vdwCut2 * vdwTaperCut2*denom;
c2 = 30.0 * (vdwCut2 * vdwTaperCut + vdwCut * vdwTaperCut2) * denom;
c3 = -10.0 * (vdwCut2 + 4.0 * vdwCut * vdwTaperCut + vdwTaperCut2) * denom;
c4 = 15.0 * (vdwCut + vdwTaperCut) * denom;
c5 = -6.0 * denom;
// Loop over all pairs of classes to compute the coefficient.
// Copied over from TINKER - numerical integration.
double range = 20.0;
double cut = vdwTaperCut; // This is where tapering BEGINS
double off = vdwCut; // This is where tapering ENDS
int nstep = 200;
int ndelta = int(double(nstep) * (range - cut));
double rdelta = (range - cut) / double(ndelta);
double offset = cut - 0.5 * rdelta;
double dhal = 0.07; // This magic number also appears in kCalculateAmoebaCudaVdw14_7.cu
double ghal = 0.12; // This magic number also appears in kCalculateAmoebaCudaVdw14_7.cu
double elrc = 0.0; // This number is incremented and passed out at the end
double e = 0.0;
double sigma, epsilon; // The pairwise sigma and epsilon parameters.
int i = 0, k = 0; // Loop counters.
// Double loop over different atom types.
std::string sigmaCombiningRule = force.getSigmaCombiningRule();
std::string epsilonCombiningRule = force.getEpsilonCombiningRule();
for (map<pair<double, double>, int>::const_iterator class1 = classCounts.begin(); class1 != classCounts.end(); ++class1) {
k = 0;
for (map<pair<double, double>, int>::const_iterator class2 = classCounts.begin(); class2 != classCounts.end(); ++class2) {
// AMOEBA combining rules, copied over from the CUDA code.
double iSigma = class1->first.first;
double jSigma = class2->first.first;
double iEpsilon = class1->first.second;
double jEpsilon = class2->first.second;
// ARITHMETIC = 1
// GEOMETRIC = 2
// CUBIC-MEAN = 3
if (sigmaCombiningRule == "ARITHMETIC") {
sigma = iSigma + jSigma;
} else if (sigmaCombiningRule == "GEOMETRIC") {
sigma = 2.0f * std::sqrt(iSigma * jSigma);
} else {
double iSigma2 = iSigma*iSigma;
double jSigma2 = jSigma*jSigma;
sigma = 2.0f * (iSigma2 * iSigma + jSigma2 * jSigma) / (iSigma2 + jSigma2);
}
// ARITHMETIC = 1
// GEOMETRIC = 2
// HARMONIC = 3
// HHG = 4
if (epsilonCombiningRule == "ARITHMETIC") {
epsilon = 0.5f * (iEpsilon + jEpsilon);
} else if (epsilonCombiningRule == "GEOMETRIC") {
epsilon = std::sqrt(iEpsilon * jEpsilon);
} else if (epsilonCombiningRule == "HARMONIC") {
epsilon = 2.0f * (iEpsilon * jEpsilon) / (iEpsilon + jEpsilon);
} else {
double epsilonS = std::sqrt(iEpsilon) + std::sqrt(jEpsilon);
epsilon = 4.0f * (iEpsilon * jEpsilon) / (epsilonS * epsilonS);
}
int count = class1->second * class2->second;
// Below is an exact copy of stuff from the previous block.
double rv = sigma;
double termik = 2.0 * M_PI * count; // termik is equivalent to 2 * pi * count.
double rv2 = rv * rv;
double rv6 = rv2 * rv2 * rv2;
double rv7 = rv6 * rv;
double etot = 0.0;
double r2 = 0.0;
for (int j = 1; j <= ndelta; j++) {
double r = offset + double(j) * rdelta;
r2 = r*r;
double r3 = r2 * r;
double r6 = r3 * r3;
double r7 = r6 * r;
// The following is for buffered 14-7 only.
/*
double rho = r/rv;
double term1 = pow(((dhal + 1.0) / (dhal + rho)),7);
double term2 = ((ghal + 1.0) / (ghal + pow(rho,7))) - 2.0;
e = epsilon * term1 * term2;
*/
double rho = r7 + ghal*rv7;
double tau = (dhal + 1.0) / (r + dhal * rv);
double tau7 = pow(tau, 7);
e = epsilon * rv7 * tau7 * ((ghal + 1.0) * rv7 / rho - 2.0);
double taper = 0.0;
if (r < off) {
double r4 = r2 * r2;
double r5 = r2 * r3;
taper = c5 * r5 + c4 * r4 + c3 * r3 + c2 * r2 + c1 * r + c0;
e = e * (1.0 - taper);
}
etot = etot + e * rdelta * r2;
}
elrc = elrc + termik * etot;
k++;
}
i++;
}
return elrc;
}
std::vector<std::string> AmoebaVdwForceImpl::getKernelNames() {
std::vector<std::string> names;
names.push_back(CalcAmoebaVdwForceKernel::Name());
return names;
}
plugins/amoeba/platforms/cuda/src/AmoebaCudaData.h
View file @ 5209c1cd
......@@ -197,6 +197,8 @@ public:
CudaPlatform::PlatformData& cudaPlatformData;
double dispersionCoefficient;
private:
amoebaGpuContext amoebaGpu;
......@@ -217,3 +219,4 @@ private:
} // namespace OpenMM
#endif /*AMOEBA_CUDA_DATA_H_*/
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @ 5209c1cd
......@@ -29,12 +29,14 @@
#include "kernels/amoebaGpuTypes.h"
#include "kernels/cudaKernels.h"
#include "kernels/amoebaCudaKernels.h"
#include "openmm/internal/AmoebaVdwForceImpl.h"
#include "openmm/internal/AmoebaMultipoleForceImpl.h"
#include "openmm/internal/AmoebaWcaDispersionForceImpl.h"
#include "openmm/internal/AmoebaTorsionTorsionForceImpl.h"
#include "openmm/internal/NonbondedForceImpl.h"
#include "CudaForceInfo.h"
#include <stdio.h>
#include <cmath>
#ifdef _MSC_VER
#include <windows.h>
......@@ -1239,11 +1241,21 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
force.getPBC(), force.getUseNeighborList() );
}
data.setUseVdwNeighborList( force.getUseNeighborList() );
if (force.getUseDispersionCorrection())
data.dispersionCoefficient = AmoebaVdwForceImpl::calcDispersionCorrection(system, force);
else
data.dispersionCoefficient = 0.0;
}
double CudaCalcAmoebaVdwForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
_gpuContext* gpu = data.cudaPlatformData.gpu;
computeAmoebaVdwForce( data );
if (data.dispersionCoefficient != 0.0) {
double Answer = data.dispersionCoefficient/(gpu->sim.periodicBoxSizeX*gpu->sim.periodicBoxSizeY*gpu->sim.periodicBoxSizeZ);
return Answer;
} else {
return 0.0;
}
}
/* -------------------------------------------------------------------------- *
......@@ -1318,3 +1330,4 @@ double CudaCalcAmoebaWcaDispersionForceKernel::execute(ContextImpl& context, boo
computeAmoebaWcaDispersionForce( data );
return 0.0;
}
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaVdwForce.cpp
View file @ 5209c1cd
......@@ -194,8 +194,10 @@ void setupAndGetForcesEnergyVdwAmmonia( const std::string& sigmaCombiningRule, c
Vec3 c( 0.0, 0.0, boxDimension );
system.setDefaultPeriodicBoxVectors( a, b, c );
amoebaVdwForce->setPBC( 1 );
amoebaVdwForce->setUseDispersionCorrection( 1 );
} else {
amoebaVdwForce->setPBC( 0 );
amoebaVdwForce->setUseDispersionCorrection( 0 );
}
// addParticle: ivIndex, radius, epsilon, reductionFactor
......@@ -315,12 +317,16 @@ void compareForcesEnergy( std::string& testName, double expectedEnergy, double e
std::vector<Vec3>& forces, double tolerance, FILE* log ) {
#define AMOEBA_DEBUG
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e\n", testName.c_str(), expectedEnergy, state.getPotentialEnergy() );
double conversion = 1.0/4.184;
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e\n", testName.c_str(), conversion*expectedEnergy, conversion*energy );
conversion *= -0.1;
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] );
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 );
}
......@@ -495,7 +501,7 @@ void testVdwPBC( FILE* log ) {
setupAndGetForcesEnergyVdwAmmonia( "CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 8.4385405e+00;
double expectedEnergy = 1.4949141e+01;
expectedForces[0] = Vec3( 5.1453069e+02, 4.9751912e-01, -1.2759570e+01 );
expectedForces[1] = Vec3( -2.5622586e+02, -4.6524265e+01, 2.4281465e+01 );
......@@ -513,6 +519,1442 @@ void testVdwPBC( FILE* log ) {
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// create box of 216 water molecules
void setupAndGetForcesEnergyVdwWater( const std::string& sigmaCombiningRule, const std::string& epsilonCombiningRule, double cutoff,
double boxDimension, int includeVdwDispersionCorrection,
std::vector<Vec3>& forces, double& energy, FILE* log ){
// beginning of Vdw setup
System system;
AmoebaVdwForce* amoebaVdwForce = new AmoebaVdwForce();;
int numberOfParticles = 648;
amoebaVdwForce->setSigmaCombiningRule( sigmaCombiningRule );
amoebaVdwForce->setEpsilonCombiningRule( epsilonCombiningRule );
amoebaVdwForce->setUseNeighborList( 1 );
amoebaVdwForce->setCutoff( cutoff );
if( boxDimension > 0.0 ){
Vec3 a( boxDimension, 0.0, 0.0 );
Vec3 b( 0.0, boxDimension, 0.0 );
Vec3 c( 0.0, 0.0, boxDimension );
system.setDefaultPeriodicBoxVectors( a, b, c );
amoebaVdwForce->setPBC( 1 );
amoebaVdwForce->setUseDispersionCorrection( includeVdwDispersionCorrection );
} else {
amoebaVdwForce->setPBC( 0 );
amoebaVdwForce->setUseDispersionCorrection( 0 );
}
// addParticle: ivIndex, classIndex, radius, epsilon, reductionFactor
int classIndex = 0;
for( unsigned int ii = 0; ii < numberOfParticles; ii += 3 ){
system.addParticle( 1.5995000e+01 );
amoebaVdwForce->addParticle( ii, 0, 1.7025000e-01, 4.6024000e-01, 0.0000000e+00 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( ii, 0, 1.3275000e-01, 5.6484000e-02, 9.1000000e-01 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( ii, 0, 1.3275000e-01, 5.6484000e-02, 9.1000000e-01 );
}
// exclusions
std::vector< int > exclusions(3);
for( unsigned int ii = 0; ii < numberOfParticles; ii += 3 ){
exclusions[0] = ii;
exclusions[1] = ii+1;
exclusions[2] = ii+2;
amoebaVdwForce->setParticleExclusions( ii, exclusions );
amoebaVdwForce->setParticleExclusions( ii+1, exclusions );
amoebaVdwForce->setParticleExclusions( ii+2, exclusions );
}
// end of Vdw setup
// set positions
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 8.0394300e-01, 5.8680350e-01, 4.9277700e-02 );
positions[1] = Vec3( 7.5814940e-01, 5.0226660e-01, 4.0375900e-02 );
positions[2] = Vec3( 8.2870560e-01, 6.0624400e-01, -3.9707400e-02 );
positions[3] = Vec3( 1.1484000e-02, -8.8765990e-01, 6.4458520e-01 );
positions[4] = Vec3( 9.5892500e-02, -8.4464940e-01, 6.4052470e-01 );
positions[5] = Vec3( 2.4723500e-02, -9.7944710e-01, 6.1378930e-01 );
positions[6] = Vec3( -6.5763670e-01, -2.5260000e-02, 8.1046320e-01 );
positions[7] = Vec3( -6.6454990e-01, 6.8992500e-02, 7.8963560e-01 );
positions[8] = Vec3( -6.6845370e-01, -4.0076000e-02, 9.1037470e-01 );
positions[9] = Vec3( 6.5831270e-01, 8.5501500e-02, -6.6685290e-01 );
positions[10] = Vec3( 6.2600580e-01, 8.8732600e-02, -5.7651320e-01 );
positions[11] = Vec3( 6.1694860e-01, 5.3229000e-03, -7.0543230e-01 );
positions[12] = Vec3( 5.4954790e-01, 6.4357640e-01, 1.8420070e-01 );
positions[13] = Vec3( 4.7740750e-01, 6.5609280e-01, 1.2079650e-01 );
positions[14] = Vec3( 6.2544340e-01, 6.3485600e-01, 1.2346110e-01 );
positions[15] = Vec3( -4.6646340e-01, -8.5021310e-01, -2.6526210e-01 );
positions[16] = Vec3( -4.5053590e-01, -8.3883300e-01, -3.6069710e-01 );
positions[17] = Vec3( -5.5653260e-01, -8.7510810e-01, -2.5955820e-01 );
positions[18] = Vec3( -7.7550740e-01, -4.6613180e-01, 4.9045930e-01 );
positions[19] = Vec3( -7.3577510e-01, -5.4400590e-01, 5.3107060e-01 );
positions[20] = Vec3( -7.0755520e-01, -4.1773140e-01, 4.4037930e-01 );
positions[21] = Vec3( -2.8190600e-02, 7.4872450e-01, -7.6855300e-01 );
positions[22] = Vec3( -7.9443300e-02, 7.4463600e-01, -6.8256160e-01 );
positions[23] = Vec3( 1.7033100e-02, 8.3813000e-01, -7.6365310e-01 );
positions[24] = Vec3( -3.7112750e-01, -2.2624390e-01, -1.9170030e-01 );
positions[25] = Vec3( -4.4236150e-01, -2.4258640e-01, -2.4723220e-01 );
positions[26] = Vec3( -4.0233380e-01, -2.2106530e-01, -9.7227800e-02 );
positions[27] = Vec3( -5.8120030e-01, -5.6157220e-01, 8.3549400e-02 );
positions[28] = Vec3( -6.6764500e-01, -5.7119710e-01, 1.2970660e-01 );
positions[29] = Vec3( -5.1434340e-01, -5.5317060e-01, 1.5597670e-01 );
positions[30] = Vec3( 8.5281410e-01, 4.9997870e-01, 3.4439320e-01 );
positions[31] = Vec3( 8.8661040e-01, 4.7595500e-01, 4.3409810e-01 );
positions[32] = Vec3( 7.6829200e-01, 4.5403270e-01, 3.3783460e-01 );
positions[33] = Vec3( 6.2913000e-03, 3.9622090e-01, -6.4448110e-01 );
positions[34] = Vec3( -6.4546800e-02, 4.4539620e-01, -6.0008300e-01 );
positions[35] = Vec3( 7.0262000e-03, 3.1229330e-01, -5.9892730e-01 );
positions[36] = Vec3( 1.6883500e-02, 6.5824910e-01, 6.0982750e-01 );
positions[37] = Vec3( 2.9114400e-02, 6.3714540e-01, 7.0403040e-01 );
positions[38] = Vec3( -3.9569500e-02, 5.9419720e-01, 5.6714930e-01 );
positions[39] = Vec3( 3.7393550e-01, 6.2909200e-01, 8.1318410e-01 );
positions[40] = Vec3( 4.1500630e-01, 6.1010560e-01, 9.0110400e-01 );
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positions[458] = Vec3( 6.1303950e-01, -4.7414890e-01, -4.3691960e-01 );
positions[459] = Vec3( -6.9432470e-01, 5.5588670e-01, -7.2750070e-01 );
positions[460] = Vec3( -6.8524660e-01, 5.1427650e-01, -6.4407660e-01 );
positions[461] = Vec3( -7.7219850e-01, 6.0882800e-01, -7.1352640e-01 );
positions[462] = Vec3( -6.5544400e-01, 5.6801890e-01, 7.6654940e-01 );
positions[463] = Vec3( -5.9853210e-01, 5.8150060e-01, 6.8630620e-01 );
positions[464] = Vec3( -6.0728400e-01, 6.2604000e-01, 8.2970960e-01 );
positions[465] = Vec3( -1.7725100e-01, -7.5128040e-01, 4.8288320e-01 );
positions[466] = Vec3( -1.1106490e-01, -7.1604590e-01, 4.2681180e-01 );
positions[467] = Vec3( -1.2808000e-01, -8.2063050e-01, 5.2385060e-01 );
positions[468] = Vec3( 5.0880810e-01, -1.7782370e-01, -5.5526690e-01 );
positions[469] = Vec3( 4.7579150e-01, -1.6757400e-01, -4.6732050e-01 );
positions[470] = Vec3( 6.0010540e-01, -1.6566020e-01, -5.4639700e-01 );
positions[471] = Vec3( 7.9737120e-01, -5.3326000e-03, -2.2789800e-02 );
positions[472] = Vec3( 7.5436910e-01, -9.2537600e-02, -2.7176000e-03 );
positions[473] = Vec3( 8.4035540e-01, -2.5845500e-02, -1.0913300e-01 );
positions[474] = Vec3( 2.4805290e-01, -4.5182680e-01, -2.5649240e-01 );
positions[475] = Vec3( 2.6536400e-01, -5.1313010e-01, -1.8699050e-01 );
positions[476] = Vec3( 2.8661880e-01, -3.6531040e-01, -2.2184290e-01 );
positions[477] = Vec3( 8.9407190e-01, 6.4140150e-01, -2.2838520e-01 );
positions[478] = Vec3( 8.6394270e-01, 5.7649930e-01, -2.9124340e-01 );
positions[479] = Vec3( 9.8698980e-01, 6.3685520e-01, -2.2087390e-01 );
positions[480] = Vec3( -5.0297400e-01, 3.8595440e-01, -9.1329410e-01 );
positions[481] = Vec3( -4.2761710e-01, 4.4573350e-01, -8.9961960e-01 );
positions[482] = Vec3( -5.7109730e-01, 4.3620760e-01, -9.6075240e-01 );
positions[483] = Vec3( -5.7912630e-01, 3.1473530e-01, -1.3174480e-01 );
positions[484] = Vec3( -6.4359930e-01, 2.3775370e-01, -1.3815260e-01 );
positions[485] = Vec3( -5.1910350e-01, 2.9841740e-01, -5.0386200e-02 );
positions[486] = Vec3( -2.3287450e-01, -4.5325250e-01, -2.6295780e-01 );
positions[487] = Vec3( -3.1705790e-01, -5.0582880e-01, -2.5755610e-01 );
positions[488] = Vec3( -2.4988940e-01, -3.6717760e-01, -2.2456790e-01 );
positions[489] = Vec3( 7.3902040e-01, 6.0596960e-01, 8.7531410e-01 );
positions[490] = Vec3( 6.8510920e-01, 5.6584400e-01, 8.0394270e-01 );
positions[491] = Vec3( 6.7885220e-01, 6.2492120e-01, 9.4854880e-01 );
positions[492] = Vec3( -1.7342650e-01, -4.4833620e-01, -6.2689720e-01 );
positions[493] = Vec3( -1.2120170e-01, -4.7044370e-01, -5.5178260e-01 );
positions[494] = Vec3( -2.1756220e-01, -3.7095040e-01, -5.9046920e-01 );
positions[495] = Vec3( -9.7909800e-02, 4.1047140e-01, 5.5154950e-01 );
positions[496] = Vec3( -1.5085520e-01, 4.3078300e-01, 6.2923170e-01 );
positions[497] = Vec3( -2.2121000e-02, 3.5854830e-01, 5.8628920e-01 );
positions[498] = Vec3( -2.9249090e-01, 4.2502460e-01, -7.0552100e-01 );
positions[499] = Vec3( -2.3858950e-01, 3.8279980e-01, -7.7129020e-01 );
positions[500] = Vec3( -2.8537830e-01, 3.6194940e-01, -6.3036240e-01 );
positions[501] = Vec3( -4.1927200e-01, -1.0765570e-01, -8.1010100e-01 );
positions[502] = Vec3( -4.5513170e-01, -1.8389200e-01, -8.5055730e-01 );
positions[503] = Vec3( -4.6978720e-01, -3.2915400e-02, -8.4249770e-01 );
positions[504] = Vec3( -8.3022800e-01, -5.9366610e-01, -5.2440890e-01 );
positions[505] = Vec3( -8.3569020e-01, -5.0053960e-01, -5.4596070e-01 );
positions[506] = Vec3( -7.7653500e-01, -5.9680800e-01, -4.4872510e-01 );
positions[507] = Vec3( 4.7451900e-02, 2.4985900e-01, 7.1027380e-01 );
positions[508] = Vec3( 5.2750000e-03, 2.6682820e-01, 8.0047760e-01 );
positions[509] = Vec3( 9.2790500e-02, 1.6390540e-01, 7.2751450e-01 );
positions[510] = Vec3( 9.8318300e-02, -2.4834430e-01, 6.2217110e-01 );
positions[511] = Vec3( 7.1376800e-02, -2.3868900e-01, 7.1029050e-01 );
positions[512] = Vec3( 1.0725160e-01, -3.3946690e-01, 5.9525570e-01 );
positions[513] = Vec3( -1.7389390e-01, 6.3857050e-01, -4.3802350e-01 );
positions[514] = Vec3( -1.0857550e-01, 7.0876020e-01, -4.2023360e-01 );
positions[515] = Vec3( -1.6180390e-01, 5.6775180e-01, -3.7084920e-01 );
positions[516] = Vec3( -8.3384410e-01, -7.8320210e-01, 7.9714340e-01 );
positions[517] = Vec3( -8.6597850e-01, -8.7176550e-01, 7.7689410e-01 );
positions[518] = Vec3( -9.1332720e-01, -7.1912210e-01, 7.9807020e-01 );
positions[519] = Vec3( 3.0122650e-01, 4.4099240e-01, 1.7747380e-01 );
positions[520] = Vec3( 3.0879580e-01, 3.5962220e-01, 2.2668340e-01 );
positions[521] = Vec3( 2.9198270e-01, 5.0655710e-01, 2.4655760e-01 );
positions[522] = Vec3( 3.8346200e-01, -2.8443150e-01, -8.3961770e-01 );
positions[523] = Vec3( 4.1227770e-01, -2.9408340e-01, -9.3409110e-01 );
positions[524] = Vec3( 4.5498420e-01, -3.3552520e-01, -7.8643110e-01 );
positions[525] = Vec3( 5.4535540e-01, 1.2249720e-01, -4.0869350e-01 );
positions[526] = Vec3( 6.0755050e-01, 1.6343320e-01, -3.4805580e-01 );
positions[527] = Vec3( 4.8362230e-01, 8.8573600e-02, -3.4405000e-01 );
positions[528] = Vec3( 1.3637990e-01, -3.3186850e-01, 1.0338270e-01 );
positions[529] = Vec3( 1.5761460e-01, -2.5187340e-01, 1.5683210e-01 );
positions[530] = Vec3( 7.8556700e-02, -3.8461200e-01, 1.6118390e-01 );
positions[531] = Vec3( 8.4245020e-01, 3.8084570e-01, -6.9184990e-01 );
positions[532] = Vec3( 9.0750590e-01, 3.9283710e-01, -7.7288830e-01 );
positions[533] = Vec3( 7.5053500e-01, 3.8878480e-01, -7.2751780e-01 );
positions[534] = Vec3( 2.7768360e-01, -8.5899240e-01, -5.3138620e-01 );
positions[535] = Vec3( 2.8386750e-01, -7.7018020e-01, -5.6323660e-01 );
positions[536] = Vec3( 3.4891330e-01, -9.1242960e-01, -5.6853820e-01 );
positions[537] = Vec3( 2.6823810e-01, -7.8504070e-01, 6.9926380e-01 );
positions[538] = Vec3( 3.3824260e-01, -8.3764610e-01, 7.3839250e-01 );
positions[539] = Vec3( 3.0089590e-01, -6.9098950e-01, 7.0290360e-01 );
positions[540] = Vec3( 9.5946000e-02, 5.9757730e-01, 8.8417370e-01 );
positions[541] = Vec3( 1.9084960e-01, 5.8892180e-01, 8.6811780e-01 );
positions[542] = Vec3( 7.0090900e-02, 6.3001980e-01, 9.7622150e-01 );
positions[543] = Vec3( -3.2687830e-01, -9.5478000e-03, 2.1684540e-01 );
positions[544] = Vec3( -3.2605730e-01, -1.4225700e-02, 3.1463820e-01 );
positions[545] = Vec3( -2.7582100e-01, -8.4479800e-02, 1.8809180e-01 );
positions[546] = Vec3( -8.3433230e-01, -5.5202940e-01, 2.1864880e-01 );
positions[547] = Vec3( -8.2396710e-01, -5.4694370e-01, 3.1266070e-01 );
positions[548] = Vec3( -9.3264700e-01, -5.5452020e-01, 1.9359510e-01 );
positions[549] = Vec3( -3.7479050e-01, 2.2505660e-01, 7.1205330e-01 );
positions[550] = Vec3( -4.7509020e-01, 2.3675960e-01, 7.1906840e-01 );
positions[551] = Vec3( -3.3344270e-01, 3.0911900e-01, 7.2096390e-01 );
positions[552] = Vec3( 5.4909720e-01, -6.8048160e-01, 7.2400200e-02 );
positions[553] = Vec3( 6.0527360e-01, -6.6696760e-01, 1.5170900e-01 );
positions[554] = Vec3( 5.8614280e-01, -6.1178520e-01, 1.7524700e-02 );
positions[555] = Vec3( -2.3127640e-01, 9.0287820e-01, -1.3411380e-01 );
positions[556] = Vec3( -2.8615520e-01, 9.5668910e-01, -1.9830460e-01 );
positions[557] = Vec3( -2.9306830e-01, 8.7146310e-01, -6.8234400e-02 );
positions[558] = Vec3( -5.4794480e-01, 6.9927600e-02, 4.9211700e-02 );
positions[559] = Vec3( -4.8467110e-01, 1.3673600e-02, 9.6662900e-02 );
positions[560] = Vec3( -5.5944570e-01, 3.5041600e-02, -4.0422400e-02 );
positions[561] = Vec3( -4.0842490e-01, -6.1610810e-01, 5.3013490e-01 );
positions[562] = Vec3( -3.5055240e-01, -6.7988460e-01, 4.9398580e-01 );
positions[563] = Vec3( -4.6296070e-01, -6.7880320e-01, 5.8633470e-01 );
positions[564] = Vec3( 4.6585780e-01, 7.8746100e-01, -1.2817710e-01 );
positions[565] = Vec3( 5.3858490e-01, 8.3094890e-01, -7.7410200e-02 );
positions[566] = Vec3( 4.0552000e-01, 7.4979180e-01, -6.1891900e-02 );
positions[567] = Vec3( -1.6560700e-02, -3.7062430e-01, -3.6569060e-01 );
positions[568] = Vec3( -9.0792700e-02, -4.1378610e-01, -3.2720710e-01 );
positions[569] = Vec3( 5.1374900e-02, -4.3774530e-01, -3.4403280e-01 );
positions[570] = Vec3( -5.9512760e-01, 1.7073000e-02, -2.2772060e-01 );
positions[571] = Vec3( -5.8225940e-01, 7.1421900e-02, -3.0604790e-01 );
positions[572] = Vec3( -6.2819960e-01, -6.3276600e-02, -2.6202260e-01 );
positions[573] = Vec3( -4.7641750e-01, -4.2323550e-01, 8.9604240e-01 );
positions[574] = Vec3( -5.4796980e-01, -4.1341290e-01, 8.3129580e-01 );
positions[575] = Vec3( -4.6422920e-01, -5.2061790e-01, 8.9834640e-01 );
positions[576] = Vec3( 1.4489300e-02, -8.9340740e-01, -3.4831200e-02 );
positions[577] = Vec3( -6.9252500e-02, -9.1064710e-01, -8.0576000e-02 );
positions[578] = Vec3( 8.8146500e-02, -9.1521790e-01, -9.6184600e-02 );
positions[579] = Vec3( -6.0237270e-01, 6.8170090e-01, 6.7672100e-02 );
positions[580] = Vec3( -6.3353490e-01, 6.5944010e-01, -1.4737000e-02 );
positions[581] = Vec3( -6.7945440e-01, 7.0260310e-01, 1.2553510e-01 );
positions[582] = Vec3( -7.9759390e-01, -4.8566970e-01, -8.8075620e-01 );
positions[583] = Vec3( -7.6587590e-01, -4.4277470e-01, -9.5861500e-01 );
positions[584] = Vec3( -8.8262650e-01, -4.4354590e-01, -8.6497650e-01 );
positions[585] = Vec3( 6.0913180e-01, 7.5063640e-01, -3.7944500e-01 );
positions[586] = Vec3( 6.8958950e-01, 8.0236210e-01, -3.5044320e-01 );
positions[587] = Vec3( 5.5351750e-01, 7.5362410e-01, -2.9669720e-01 );
positions[588] = Vec3( 7.4485800e-01, 5.3041050e-01, -4.4708420e-01 );
positions[589] = Vec3( 7.0182180e-01, 6.1806940e-01, -4.3652910e-01 );
positions[590] = Vec3( 8.0156580e-01, 5.2857300e-01, -5.2411300e-01 );
positions[591] = Vec3( -6.9004280e-01, -5.9012070e-01, -2.9270410e-01 );
positions[592] = Vec3( -7.1539690e-01, -6.8384200e-01, -2.8572180e-01 );
positions[593] = Vec3( -5.9319910e-01, -5.8219810e-01, -2.7391860e-01 );
positions[594] = Vec3( -2.0769030e-01, -9.0263320e-01, 8.2559380e-01 );
positions[595] = Vec3( -1.2326710e-01, -9.0347650e-01, 7.7889800e-01 );
positions[596] = Vec3( -2.4674410e-01, -8.1114260e-01, 8.1400270e-01 );
positions[597] = Vec3( -5.9770390e-01, -2.5353030e-01, 3.7815410e-01 );
positions[598] = Vec3( -5.7799760e-01, -1.8503970e-01, 4.3781640e-01 );
positions[599] = Vec3( -6.3056510e-01, -1.9169960e-01, 3.0646360e-01 );
positions[600] = Vec3( 2.5756560e-01, -9.0983610e-01, -2.2681580e-01 );
positions[601] = Vec3( 3.3909840e-01, -9.6122750e-01, -2.1952540e-01 );
positions[602] = Vec3( 2.5286730e-01, -8.8095350e-01, -3.1936560e-01 );
positions[603] = Vec3( -5.7980030e-01, 4.5624440e-01, -4.8053250e-01 );
positions[604] = Vec3( -5.0283550e-01, 4.0235700e-01, -4.7629430e-01 );
positions[605] = Vec3( -5.5234760e-01, 5.5030960e-01, -4.6445780e-01 );
positions[606] = Vec3( 2.6417710e-01, 3.6149920e-01, 5.5726940e-01 );
positions[607] = Vec3( 1.8510390e-01, 3.4649300e-01, 6.1450570e-01 );
positions[608] = Vec3( 2.5328370e-01, 4.4988030e-01, 5.1753010e-01 );
positions[609] = Vec3( 8.0108540e-01, -7.3935090e-01, -4.6186460e-01 );
positions[610] = Vec3( 8.1693510e-01, -7.9012220e-01, -3.8198140e-01 );
positions[611] = Vec3( 8.8304810e-01, -6.9238110e-01, -4.8097940e-01 );
positions[612] = Vec3( -5.8628640e-01, 1.5133800e-02, -5.2805090e-01 );
positions[613] = Vec3( -5.0874980e-01, 5.8718200e-02, -5.5884230e-01 );
positions[614] = Vec3( -6.4503990e-01, 1.9133400e-02, -6.0165090e-01 );
positions[615] = Vec3( 7.6453220e-01, -5.9994620e-01, 2.8797170e-01 );
positions[616] = Vec3( 7.0859250e-01, -5.4012040e-01, 3.3515640e-01 );
positions[617] = Vec3( 7.9449730e-01, -6.7260900e-01, 3.4844210e-01 );
positions[618] = Vec3( -4.1271350e-01, 6.8162960e-01, -6.2517570e-01 );
positions[619] = Vec3( -3.4841290e-01, 6.1054470e-01, -6.4194430e-01 );
positions[620] = Vec3( -3.5808100e-01, 7.5958210e-01, -6.0333290e-01 );
positions[621] = Vec3( -2.3867290e-01, 5.9441400e-02, 9.1386800e-01 );
positions[622] = Vec3( -2.9103650e-01, -1.4337800e-02, 9.5259360e-01 );
positions[623] = Vec3( -2.8602000e-01, 1.0405050e-01, 8.3648420e-01 );
positions[624] = Vec3( 6.2908620e-01, -6.6369160e-01, -8.8313160e-01 );
positions[625] = Vec3( 5.3309000e-01, -6.6824080e-01, -8.8386380e-01 );
positions[626] = Vec3( 6.6687380e-01, -7.2037270e-01, -8.1674370e-01 );
positions[627] = Vec3( 2.5101170e-01, -8.8838680e-01, 2.2900940e-01 );
positions[628] = Vec3( 2.4302200e-01, -8.1686710e-01, 1.6969450e-01 );
positions[629] = Vec3( 3.4457660e-01, -8.9596990e-01, 2.4839760e-01 );
positions[630] = Vec3( -9.1418940e-01, 8.0389630e-01, 7.8826000e-01 );
positions[631] = Vec3( -8.3833600e-01, 7.4209380e-01, 7.8290720e-01 );
positions[632] = Vec3( -9.9161100e-01, 7.5608500e-01, 8.2971860e-01 );
positions[633] = Vec3( 7.9708930e-01, -3.2882190e-01, 7.1789600e-01 );
positions[634] = Vec3( 8.5609970e-01, -2.5716920e-01, 7.4938090e-01 );
positions[635] = Vec3( 7.9853320e-01, -3.2248890e-01, 6.2155040e-01 );
positions[636] = Vec3( 7.9743030e-01, -6.0061740e-01, 7.6822330e-01 );
positions[637] = Vec3( 8.2105340e-01, -5.0895770e-01, 7.5902860e-01 );
positions[638] = Vec3( 7.2970170e-01, -6.0508550e-01, 8.3860140e-01 );
positions[639] = Vec3( -1.1738970e-01, -5.9305270e-01, 7.0381050e-01 );
positions[640] = Vec3( -1.5290840e-01, -6.5518590e-01, 6.3431800e-01 );
positions[641] = Vec3( -1.6038250e-01, -5.0776740e-01, 6.8496070e-01 );
positions[642] = Vec3( 5.8567050e-01, 3.6131160e-01, 3.0656670e-01 );
positions[643] = Vec3( 5.1450330e-01, 4.2381370e-01, 2.6162660e-01 );
positions[644] = Vec3( 5.3597340e-01, 3.2574600e-01, 3.8272470e-01 );
positions[645] = Vec3( -7.5114680e-01, 3.5944460e-01, 2.4369600e-01 );
positions[646] = Vec3( -8.1938720e-01, 4.1907000e-01, 2.7265900e-01 );
positions[647] = Vec3( -7.8315770e-01, 3.2541650e-01, 1.6165560e-01 );
system.addForce(amoebaVdwForce);
std::string platformName;
platformName = "Cuda";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName( platformName ) );
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
forces = state.getForces();
energy = state.getPotentialEnergy();
}
// test employing box of 216 water molecules w/ and w/o dispersion correction
void testVdwWater( int includeVdwDispersionCorrection, FILE* log ) {
std::string testName;
if( includeVdwDispersionCorrection ){
testName = "testVdwWaterWithDispersionCorrection";
} else {
testName = "testVdwWater";
}
int numberOfParticles = 648;
double boxDimension = 1.8643;
double cutoff = 0.9;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwWater( "CUBIC-MEAN", "HHG", cutoff, boxDimension, includeVdwDispersionCorrection, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
// initialize expected energy and forces
double expectedEnergy;
if( includeVdwDispersionCorrection ){
expectedEnergy = 4.0108819792e+03;
} else {
expectedEnergy = 4.0349101e+03;
}
expectedForces[0] = Vec3( 2.3025909e+02, -1.0422757e+01, -2.1413965e+02 );
expectedForces[1] = Vec3( 1.1261936e+02, 5.5882575e+02, 9.6539143e+01 );
expectedForces[2] = Vec3( -8.8436857e+01, -4.4737313e+01, 2.5242022e+02 );
expectedForces[3] = Vec3( 6.3548886e+02, -1.9582636e+02, -1.2229882e+02 );
expectedForces[4] = Vec3( -3.9513809e+02, -1.3738635e+02, -1.2488717e+02 );
expectedForces[5] = Vec3( 6.8771170e+00, 9.1574345e+01, -1.3865672e+00 );
expectedForces[6] = Vec3( 3.6928792e+02, -7.1025648e+01, 5.2550320e+02 );
expectedForces[7] = Vec3( 1.5531325e+02, -7.9256260e+02, 3.8119809e+02 );
expectedForces[8] = Vec3( 1.5408049e+02, 1.4633285e+02, -5.4573735e+02 );
expectedForces[9] = Vec3( -3.2549641e+02, 2.8613802e+01, 1.8082150e+02 );
expectedForces[10] = Vec3( 1.9968249e+02, -7.7742415e+01, -4.2188467e+02 );
expectedForces[11] = Vec3( 4.6645952e+01, 2.1362909e+01, 5.7120135e+01 );
expectedForces[12] = Vec3( 4.2971265e+01, -4.2927865e+01, -7.6319121e+02 );
expectedForces[13] = Vec3( 2.1889551e+02, -5.1806784e+01, 7.6637073e+01 );
expectedForces[14] = Vec3( -3.0028991e+02, 9.0479382e+01, 1.3199449e+02 );
expectedForces[15] = Vec3( -1.8041801e+00, -1.2176813e+03, -5.9679371e+02 );
expectedForces[16] = Vec3( -1.4773339e+02, -1.2582057e+02, 8.4242040e+02 );
expectedForces[17] = Vec3( 6.8633312e+02, -2.4864325e+01, 1.0675519e+01 );
expectedForces[18] = Vec3( 4.8211733e+02, -2.2044742e+02, 1.8105309e+02 );
expectedForces[19] = Vec3( -2.1956736e+02, 5.4786741e+02, -1.4827263e+02 );
expectedForces[20] = Vec3( -1.0476100e+02, -1.6922280e+02, 8.3220473e+01 );
expectedForces[21] = Vec3( 5.5455350e+01, 1.7851224e+02, 6.0598643e+02 );
expectedForces[22] = Vec3( 7.1915871e+00, -1.6455057e+01, -6.3929797e+00 );
expectedForces[23] = Vec3( -2.4371864e+02, -7.0765288e+02, -1.7820148e+02 );
expectedForces[24] = Vec3( -4.3715367e+02, 2.8707226e+02, 2.2558361e+02 );
expectedForces[25] = Vec3( 2.3735557e+00, -4.2064130e+00, 2.5933632e+01 );
expectedForces[26] = Vec3( 1.0192415e+02, 5.3205842e+01, -2.0158900e+02 );
expectedForces[27] = Vec3( -5.1276812e+02, 2.4860179e+02, 2.5150125e+02 );
expectedForces[28] = Vec3( 3.9608987e+02, -4.0544816e+01, -2.1579831e+02 );
expectedForces[29] = Vec3( -2.5926005e+02, -1.1691294e+02, -4.7278417e+02 );
expectedForces[30] = Vec3( -1.1036158e+02, 3.3229287e+01, 8.8351491e+01 );
expectedForces[31] = Vec3( -4.1178603e+00, 1.2957632e+00, 1.2617868e+00 );
expectedForces[32] = Vec3( 1.9401524e+02, 1.0030314e+02, 3.0386141e+01 );
expectedForces[33] = Vec3( 1.0870981e+02, 2.1865882e+02, 6.7672725e+02 );
expectedForces[34] = Vec3( 3.6812338e+01, -2.9347382e-01, 1.2959790e+01 );
expectedForces[35] = Vec3( -5.5738560e+01, 2.2268442e+02, -1.4911862e+02 );
expectedForces[36] = Vec3( -1.6659719e+02, 8.1941190e+01, 7.8132996e+01 );
expectedForces[37] = Vec3( -1.1985659e+02, 7.1891763e+01, -3.2559738e+02 );
expectedForces[38] = Vec3( 1.4441653e+02, 4.1824194e+02, 3.4293255e+01 );
expectedForces[39] = Vec3( 1.1307312e+02, -3.4981802e+02, -1.0676819e+02 );
expectedForces[40] = Vec3( -1.2857487e+02, -4.0798950e+01, -1.7800009e+02 );
expectedForces[41] = Vec3( -4.1244991e+02, 2.3439565e+02, 3.8546709e+02 );
expectedForces[42] = Vec3( 2.1799653e+02, 2.9397348e+02, -3.8955146e+02 );
expectedForces[43] = Vec3( -9.4254462e+01, 5.0157547e+01, 1.3707146e+02 );
expectedForces[44] = Vec3( 8.0520929e+02, -1.0228045e+03, -4.5813594e+01 );
expectedForces[45] = Vec3( 5.3451125e+02, -7.0725115e+02, -2.3828883e+02 );
expectedForces[46] = Vec3( 3.6991801e+02, -1.0410466e+03, 8.4889413e+02 );
expectedForces[47] = Vec3( 5.8096458e+01, 2.3859368e+02, 7.3104979e+01 );
expectedForces[48] = Vec3( -1.3230378e+03, 7.1827816e+02, 9.4372946e+02 );
expectedForces[49] = Vec3( -4.2398413e+02, -3.6766481e+02, -1.6666711e+02 );
expectedForces[50] = Vec3( 8.6374766e+00, -2.7870227e+02, 3.0621233e+02 );
expectedForces[51] = Vec3( -2.4404981e+02, 1.0510491e+03, -3.5202340e+02 );
expectedForces[52] = Vec3( 1.7461155e+02, 1.3419948e+02, 5.0279733e+02 );
expectedForces[53] = Vec3( 9.7089193e+01, -1.4826120e+02, -2.3426711e+02 );
expectedForces[54] = Vec3( -1.0647432e+02, 2.3266543e+02, -3.5025025e+02 );
expectedForces[55] = Vec3( -1.9951717e+02, -1.0804258e+02, 6.2114265e+01 );
expectedForces[56] = Vec3( 2.5354284e+02, -3.5074926e+02, -2.9176946e+01 );
expectedForces[57] = Vec3( -8.8328002e+02, -1.8937053e+02, 2.0772189e+02 );
expectedForces[58] = Vec3( 4.5809698e+01, -1.8636513e+00, 1.6742910e+01 );
expectedForces[59] = Vec3( 8.6670673e+01, 1.2653519e+02, 2.0046372e+02 );
expectedForces[60] = Vec3( -9.6142275e+02, 1.1800289e+03, 1.0064471e+02 );
expectedForces[61] = Vec3( -6.9751453e+01, -1.9324691e+02, 2.2638891e+01 );
expectedForces[62] = Vec3( 1.3671815e+02, 1.0129231e+01, -6.1136892e+01 );
expectedForces[63] = Vec3( 7.6032938e+02, -1.9779542e+02, -2.5706161e+01 );
expectedForces[64] = Vec3( -9.8966607e+00, 3.6294058e+02, -2.3247376e+02 );
expectedForces[65] = Vec3( -1.3142673e+02, 9.9368000e+00, 1.4225069e+02 );
expectedForces[66] = Vec3( 5.2691625e+01, -4.0618331e+02, -1.0942115e+02 );
expectedForces[67] = Vec3( 5.8137742e+01, 2.1942441e+02, -1.7191686e+02 );
expectedForces[68] = Vec3( 1.2480778e+02, 2.4086799e+01, -1.9588545e+02 );
expectedForces[69] = Vec3( 2.4577512e+02, -2.3516051e+01, 2.3764379e+02 );
expectedForces[70] = Vec3( 4.2298797e+01, 8.6807583e+01, 2.9276129e+02 );
expectedForces[71] = Vec3( 3.0309915e+01, -3.4686002e+02, 1.0849989e+02 );
expectedForces[72] = Vec3( 5.5170999e+02, -1.5797913e+02, 9.8379834e+01 );
expectedForces[73] = Vec3( -5.3706921e+02, 2.2236470e+02, 2.7548665e+02 );
expectedForces[74] = Vec3( -2.7734936e+02, -4.2949693e+02, -8.2303469e+02 );
expectedForces[75] = Vec3( 1.1749001e+03, 9.2734627e+02, -2.6342291e+02 );
expectedForces[76] = Vec3( -1.2345216e+02, -6.6220297e+01, 1.1022778e+02 );
expectedForces[77] = Vec3( -4.4861284e+01, -7.4560959e+01, -8.0791275e+01 );
expectedForces[78] = Vec3( 1.7692476e+01, -9.9067626e+02, -3.3083363e+02 );
expectedForces[79] = Vec3( 6.4276566e+01, 5.1865608e+02, 4.1241764e+02 );
expectedForces[80] = Vec3( 6.5867999e+02, 2.0995465e+02, -5.0989840e+02 );
expectedForces[81] = Vec3( -5.2826435e+02, -1.3719887e+02, 1.9730314e+02 );
expectedForces[82] = Vec3( 2.3329314e+02, 5.1589944e+01, -3.3942818e+02 );
expectedForces[83] = Vec3( -2.5756193e+00, 1.3788257e+02, 1.3074778e+02 );
expectedForces[84] = Vec3( -2.8925811e+01, 8.8185346e+01, 1.1547804e+02 );
expectedForces[85] = Vec3( -3.3582542e+01, -1.3079843e+02, 3.4774799e+02 );
expectedForces[86] = Vec3( -5.9585326e+01, -3.7973755e+01, 1.0206767e+01 );
expectedForces[87] = Vec3( -7.1691223e+01, -1.9547311e+02, 9.3856472e+02 );
expectedForces[88] = Vec3( 1.4832977e+02, 4.2005795e+02, 2.7235044e+01 );
expectedForces[89] = Vec3( 8.6221698e+00, -1.3935906e+01, -2.5473157e+00 );
expectedForces[90] = Vec3( 3.0044348e+02, 3.4320406e+02, 2.5305998e+02 );
expectedForces[91] = Vec3( -1.6694013e+02, 7.4645776e+02, 3.3266168e+01 );
expectedForces[92] = Vec3( 1.6931562e+02, -2.3972286e+01, -3.0802865e+02 );
expectedForces[93] = Vec3( -2.5931152e+02, -9.7825375e+01, -5.5598386e+02 );
expectedForces[94] = Vec3( -7.8473519e+01, -2.6244561e+02, 2.9622027e+02 );
expectedForces[95] = Vec3( 1.5788473e+02, 2.9806605e+02, 1.8283700e+02 );
expectedForces[96] = Vec3( -4.2033208e+02, 4.8745845e+02, 9.7957219e+01 );
expectedForces[97] = Vec3( 1.3261733e+00, 3.7143158e+00, -1.8329960e+00 );
expectedForces[98] = Vec3( 7.4741051e+02, 1.0482696e+03, 1.7182445e+02 );
expectedForces[99] = Vec3( 2.0366606e+02, 1.1586652e+02, 1.5482927e+03 );
expectedForces[100] = Vec3( 5.7569884e+02, -2.2068597e+02, -1.9305186e+02 );
expectedForces[101] = Vec3( -2.4259775e+02, -6.1359858e+01, -7.5753918e+01 );
expectedForces[102] = Vec3( 2.4382837e+02, 1.3660693e+01, -2.8717824e+02 );
expectedForces[103] = Vec3( -4.1914381e+02, -1.4506334e+02, 7.7692658e+01 );
expectedForces[104] = Vec3( 9.5422158e+01, -1.4261849e+01, 1.0122453e+02 );
expectedForces[105] = Vec3( -6.1222151e+02, 6.1398147e+01, 3.2961693e+02 );
expectedForces[106] = Vec3( -2.7982116e+02, -3.7564793e+02, -2.4318658e+02 );
expectedForces[107] = Vec3( 8.2892383e+01, 1.1992522e+01, 2.4802899e+01 );
expectedForces[108] = Vec3( -3.3626753e+02, -7.8892295e+01, 8.1184535e+02 );
expectedForces[109] = Vec3( -4.6396103e+01, 3.1165111e+01, -3.5184949e+01 );
expectedForces[110] = Vec3( 4.6295297e+02, -8.0135823e+01, -3.2963637e+02 );
expectedForces[111] = Vec3( 5.5325945e+02, 3.8213691e+02, -5.9449911e+02 );
expectedForces[112] = Vec3( -6.1770559e+02, 2.2322880e+02, -2.1022934e+01 );
expectedForces[113] = Vec3( 2.3716825e+02, -3.8085281e+02, 4.9618193e+02 );
expectedForces[114] = Vec3( 2.9972570e+02, 3.3773759e+02, 3.4933501e+02 );
expectedForces[115] = Vec3( 1.9913039e+02, -3.2035626e+02, -9.7987777e+01 );
expectedForces[116] = Vec3( -2.3506456e+02, 4.0030561e+02, -6.2604809e+02 );
expectedForces[117] = Vec3( 6.0408777e+02, 5.6271523e+02, -5.8742635e+02 );
expectedForces[118] = Vec3( -5.0707285e+02, 7.8511351e+02, -1.7561830e+02 );
expectedForces[119] = Vec3( 5.6759945e+00, 6.9735233e+00, -9.8853787e+00 );
expectedForces[120] = Vec3( 1.1918531e+02, -5.6200785e+02, 3.2333502e+02 );
expectedForces[121] = Vec3( 5.1801315e+02, -3.4460898e+02, 1.1488242e+02 );
expectedForces[122] = Vec3( 7.5859703e+00, 6.9528951e+01, -6.2437444e+00 );
expectedForces[123] = Vec3( 1.1990899e+03, -1.2507886e+01, 1.1906562e+03 );
expectedForces[124] = Vec3( 2.6001536e+02, -9.5041373e+01, -4.2547252e+02 );
expectedForces[125] = Vec3( -3.5601586e+01, 9.1460220e+02, 6.2306102e+02 );
expectedForces[126] = Vec3( -3.8254176e+01, 2.4796243e+02, 3.0638741e+02 );
expectedForces[127] = Vec3( -3.8798311e+02, 1.2532794e+02, -3.1926601e+01 );
expectedForces[128] = Vec3( 5.7672682e+01, 1.7487900e+02, -1.0319581e+02 );
expectedForces[129] = Vec3( 4.4276215e+02, -1.5517993e+02, 3.8122873e+02 );
expectedForces[130] = Vec3( -2.8119980e+02, -2.6530936e+02, 4.3545814e+01 );
expectedForces[131] = Vec3( 5.9375768e+00, 1.6335780e+01, -3.6204644e+02 );
expectedForces[132] = Vec3( 5.9733834e+02, -2.9843602e+02, 1.0541092e+03 );
expectedForces[133] = Vec3( -3.4568461e+02, 2.2794808e+02, -8.4675886e+01 );
expectedForces[134] = Vec3( -6.7882706e+01, -4.5016799e+02, -1.9387646e+02 );
expectedForces[135] = Vec3( 5.6125478e+02, -1.1741092e+03, 1.4214256e+02 );
expectedForces[136] = Vec3( 1.2766648e+02, 1.2519441e+02, -4.4359129e+02 );
expectedForces[137] = Vec3( -2.7235507e+01, -1.0871423e+01, 3.2406976e+01 );
expectedForces[138] = Vec3( -1.2110689e+03, 1.3038667e+02, -7.5331947e+02 );
expectedForces[139] = Vec3( 3.2504988e+02, -7.1577942e+02, -2.4351454e+02 );
expectedForces[140] = Vec3( 2.6466925e+02, 3.6878498e+02, -6.2044711e+01 );
expectedForces[141] = Vec3( -6.2647276e+02, -4.7112562e+02, -6.1885184e+01 );
expectedForces[142] = Vec3( 3.0996699e+01, 3.1033732e+02, -5.7493337e+02 );
expectedForces[143] = Vec3( 2.4664962e+01, 7.8306665e+02, 3.7907751e+02 );
expectedForces[144] = Vec3( -1.9847551e+02, -3.0052499e+02, -6.5192951e+01 );
expectedForces[145] = Vec3( -5.0686773e+02, 1.1972933e+02, 3.6202910e+02 );
expectedForces[146] = Vec3( 4.0004521e+02, -4.3205645e+02, 2.8583074e+02 );
expectedForces[147] = Vec3( -2.9447542e+01, 6.3434099e+02, -6.5189179e+02 );
expectedForces[148] = Vec3( 4.1588516e+02, -1.5534873e+02, -1.1031323e+01 );
expectedForces[149] = Vec3( 1.2761543e+01, -5.6871456e+01, 2.8032565e+02 );
expectedForces[150] = Vec3( -4.7527199e+01, 6.2549647e+02, -8.5007589e+02 );
expectedForces[151] = Vec3( 1.6598949e+01, 1.1210199e+02, 2.0667266e+02 );
expectedForces[152] = Vec3( -2.4012423e+00, -6.1728962e+01, -1.5057977e+01 );
expectedForces[153] = Vec3( -3.6934056e+02, 2.3087063e+02, -3.3268511e+02 );
expectedForces[154] = Vec3( 1.2658460e+02, 4.1809355e+02, 1.9550635e+02 );
expectedForces[155] = Vec3( -1.9528152e+02, -1.9035919e+02, 1.4986704e+02 );
expectedForces[156] = Vec3( -5.9608803e+00, 2.7258190e+02, 5.5318395e+02 );
expectedForces[157] = Vec3( -1.0545084e+01, -1.8397001e+00, -3.3615498e+00 );
expectedForces[158] = Vec3( -4.0827462e+02, -6.4070993e+01, -2.6614992e+02 );
expectedForces[159] = Vec3( -1.5773827e+02, 4.7708702e+02, -9.9622711e+02 );
expectedForces[160] = Vec3( 8.3896122e+01, 2.5959601e+02, 1.7728081e+02 );
expectedForces[161] = Vec3( -2.4859055e+02, 8.1617294e+01, 2.7905586e+02 );
expectedForces[162] = Vec3( 1.3694593e+02, -6.2640483e+02, -2.5308878e+02 );
expectedForces[163] = Vec3( -1.5156337e+02, 1.1567379e+02, 1.8384602e+02 );
expectedForces[164] = Vec3( -1.4794785e+02, -8.0381965e+01, 9.4028021e+02 );
expectedForces[165] = Vec3( -3.5851252e+02, 2.6066489e+02, -4.1225343e+01 );
expectedForces[166] = Vec3( 1.0820389e+02, -8.3485138e+01, 9.5047812e+01 );
expectedForces[167] = Vec3( 2.0019411e+02, 5.0864719e+02, -4.8662239e+01 );
expectedForces[168] = Vec3( -3.0716707e+02, -9.8820762e+02, 1.3660536e+01 );
expectedForces[169] = Vec3( 8.5788590e+02, -1.0335921e+02, -2.2197815e+02 );
expectedForces[170] = Vec3( 9.8072705e+00, 6.6224870e+02, -1.1594055e+02 );
expectedForces[171] = Vec3( -3.6572453e+01, 2.4062731e+02, 1.7831682e+02 );
expectedForces[172] = Vec3( -2.1274187e+00, -2.5471785e+02, -2.5813525e+02 );
expectedForces[173] = Vec3( 3.4763673e+02, -2.0753062e+02, 7.5125390e+02 );
expectedForces[174] = Vec3( 2.9010685e+01, -4.1894498e+02, -6.3847846e+02 );
expectedForces[175] = Vec3( 3.0255245e+02, 2.5945698e+02, 2.3530662e+01 );
expectedForces[176] = Vec3( -2.0827676e+01, 2.2568888e+01, 1.0890440e+01 );
expectedForces[177] = Vec3( 2.2415739e+02, 3.5720682e+02, -8.7208211e+01 );
expectedForces[178] = Vec3( -2.9808276e+02, 7.0108444e+01, -1.5361211e+02 );
expectedForces[179] = Vec3( 2.3882234e+02, -2.6764176e+02, -1.7847229e+01 );
expectedForces[180] = Vec3( -4.7380966e+02, 5.2547306e+01, 7.4446526e+02 );
expectedForces[181] = Vec3( 4.2804072e+00, -2.2456284e+02, -2.0288206e+02 );
expectedForces[182] = Vec3( 2.5474630e+00, 2.5211778e+01, 1.2675317e+01 );
expectedForces[183] = Vec3( -1.4519676e+02, -1.7268277e+02, -8.4750014e+02 );
expectedForces[184] = Vec3( -1.6850633e+02, 9.5223081e+02, -2.5415253e+02 );
expectedForces[185] = Vec3( -2.1600185e+02, -1.6313340e+02, 1.8746411e+02 );
expectedForces[186] = Vec3( 4.5719348e+01, -5.8877840e+01, -1.1199622e+02 );
expectedForces[187] = Vec3( -9.0377199e+01, 2.2045926e+02, -3.2532356e+02 );
expectedForces[188] = Vec3( -1.4523032e+02, -2.2127499e+02, 1.1526636e+02 );
expectedForces[189] = Vec3( 1.9857975e+02, -1.8170037e+02, 3.2016150e+02 );
expectedForces[190] = Vec3( 1.5659789e+02, 5.2984420e+01, -1.0121553e+02 );
expectedForces[191] = Vec3( 1.3925504e+01, -1.1627739e+02, 1.7106106e+00 );
expectedForces[192] = Vec3( 1.7560737e+01, 3.1275548e+02, 1.4568181e+02 );
expectedForces[193] = Vec3( 8.5129168e-01, 3.2688468e+01, -2.0471785e+02 );
expectedForces[194] = Vec3( 2.5640904e+02, -1.8345358e+02, 3.3082812e+02 );
expectedForces[195] = Vec3( 1.5159266e+02, -7.9091822e+02, 7.6475475e+02 );
expectedForces[196] = Vec3( 7.8546101e+02, 1.7887845e+02, -7.4508377e+01 );
expectedForces[197] = Vec3( 6.9010029e+00, 2.1336674e+01, -7.8256484e+01 );
expectedForces[198] = Vec3( -3.4033432e+01, -1.6471994e+02, -2.8721884e+02 );
expectedForces[199] = Vec3( -1.2248359e+02, 5.3002993e+01, 3.5296174e+02 );
expectedForces[200] = Vec3( 1.7497881e+02, 1.1744848e+02, 1.8127502e+02 );
expectedForces[201] = Vec3( -1.1710882e+03, 8.7114752e+02, -1.3353036e+02 );
expectedForces[202] = Vec3( 2.7510368e+02, -1.9393814e+02, 2.6671453e+02 );
expectedForces[203] = Vec3( 7.3421287e+01, -3.8409917e+01, -1.0910368e+02 );
expectedForces[204] = Vec3( -8.7394869e+02, -1.2323430e+03, -1.3693068e+02 );
expectedForces[205] = Vec3( 2.5439149e+02, 2.4002077e+02, 3.0231859e+02 );
expectedForces[206] = Vec3( -9.8167431e+01, 3.1515278e+02, -2.5512038e+02 );
expectedForces[207] = Vec3( 2.7501189e+02, -4.9189774e+02, 4.5827877e+02 );
expectedForces[208] = Vec3( -8.2333908e+02, -7.0609881e+02, 2.9188070e+02 );
expectedForces[209] = Vec3( -2.9200330e+02, 1.9955124e+02, -7.9227826e+00 );
expectedForces[210] = Vec3( 8.0151971e+02, 3.8996996e+02, -1.9508756e+02 );
expectedForces[211] = Vec3( -6.2168096e+01, 2.4323951e+01, 9.8845638e+01 );
expectedForces[212] = Vec3( 2.2980428e+01, -6.2829693e+02, -7.5253154e+02 );
expectedForces[213] = Vec3( -5.7502634e+02, 8.2310635e+02, 3.7934867e+02 );
expectedForces[214] = Vec3( -8.9168889e+01, 5.0052167e+01, -8.6850564e+01 );
expectedForces[215] = Vec3( 2.7414821e+02, -5.9725191e+01, -3.7278778e+00 );
expectedForces[216] = Vec3( -5.3230933e+02, 4.7698725e+02, -2.5857751e+02 );
expectedForces[217] = Vec3( 2.1615644e+02, 6.0001233e+01, -1.1880182e+02 );
expectedForces[218] = Vec3( 2.9837823e+01, -3.9275454e+01, -4.3913571e+01 );
expectedForces[219] = Vec3( -5.6516561e+02, -1.6539113e+02, 3.3185872e+02 );
expectedForces[220] = Vec3( -1.5484833e+01, -1.0085566e+01, -2.8199778e+01 );
expectedForces[221] = Vec3( 6.4295337e+02, -2.7398997e+02, 8.2320867e+02 );
expectedForces[222] = Vec3( 3.3816540e+02, -1.8492046e+02, 8.6215770e+02 );
expectedForces[223] = Vec3( 2.4367872e+02, 8.9527142e+01, -5.9973680e+02 );
expectedForces[224] = Vec3( -6.1601439e+02, -5.3093862e+02, 4.1696221e+01 );
expectedForces[225] = Vec3( 2.2521478e+02, -2.9234267e+02, 2.9760244e+02 );
expectedForces[226] = Vec3( -1.2672295e+02, 2.5753736e+01, -1.6216252e+02 );
expectedForces[227] = Vec3( 1.1136724e+02, 4.3446676e+00, -1.4045447e+01 );
expectedForces[228] = Vec3( 3.5554849e+02, 7.7446255e+00, 5.8722356e+02 );
expectedForces[229] = Vec3( -7.8313952e+02, -5.9206053e+01, 5.1181391e+02 );
expectedForces[230] = Vec3( -9.5647729e+01, -4.6045792e+02, -3.1515210e+02 );
expectedForces[231] = Vec3( 8.7273284e+01, 8.0310279e+02, -1.2212040e+03 );
expectedForces[232] = Vec3( -9.0853819e+02, -7.6005570e+02, 1.8578569e+02 );
expectedForces[233] = Vec3( 1.2061615e+02, -3.2834560e+02, 5.1291192e+01 );
expectedForces[234] = Vec3( 6.0149262e+02, 1.6081852e+03, -1.0922015e+03 );
expectedForces[235] = Vec3( -5.8087260e+01, -2.6676779e+02, -1.5006920e+02 );
expectedForces[236] = Vec3( -1.0997771e+01, 1.3012815e+02, 5.8615633e+02 );
expectedForces[237] = Vec3( 4.9821503e+02, -9.5783644e+01, -6.5708073e+02 );
expectedForces[238] = Vec3( -4.9394992e+02, -7.0445435e+02, -1.5540228e+02 );
expectedForces[239] = Vec3( 1.5710340e+01, 1.9170336e+02, 4.6707393e+02 );
expectedForces[240] = Vec3( -1.2599557e+03, 5.6104975e+02, 6.5853210e+02 );
expectedForces[241] = Vec3( 1.3032986e+01, -2.7481865e+01, 8.0373029e+00 );
expectedForces[242] = Vec3( 1.4371505e+02, -5.2615293e+01, -3.7929456e+02 );
expectedForces[243] = Vec3( 6.0025739e+01, 1.4474905e+02, 3.6414330e+02 );
expectedForces[244] = Vec3( 4.5364033e+02, 7.0785823e+01, -2.9279112e+02 );
expectedForces[245] = Vec3( -9.7012956e+01, -8.2545229e+01, -5.4567106e+01 );
expectedForces[246] = Vec3( -3.6449281e+02, -5.6669832e+02, -3.5196038e+02 );
expectedForces[247] = Vec3( 2.6571354e+02, -2.5051716e+02, -4.7199161e+01 );
expectedForces[248] = Vec3( -4.7285701e+01, 1.7950093e+02, 8.0633971e+01 );
expectedForces[249] = Vec3( 1.8035439e+02, 4.6977540e+02, 2.2589769e+02 );
expectedForces[250] = Vec3( 5.9853399e+01, 1.5477006e+02, -1.7011806e+02 );
expectedForces[251] = Vec3( -2.6084741e+02, -2.0538756e+02, 1.0269002e+02 );
expectedForces[252] = Vec3( 4.0221722e+02, -1.0368371e+02, -1.3842460e+01 );
expectedForces[253] = Vec3( -4.4264447e+02, -3.0334810e+02, 1.6740779e+02 );
expectedForces[254] = Vec3( -1.7373662e+02, 1.5020202e+02, -3.3761418e+02 );
expectedForces[255] = Vec3( 4.7508953e+01, -5.4028784e+02, -3.6291329e+01 );
expectedForces[256] = Vec3( 5.4807168e+02, -2.0293664e+02, 5.5114363e+02 );
expectedForces[257] = Vec3( -4.9787370e+01, 4.5106329e+01, -5.7524550e+01 );
expectedForces[258] = Vec3( -5.1584935e+02, 1.5014186e+02, -6.6369834e+02 );
expectedForces[259] = Vec3( -6.0140298e+01, -9.4127280e+01, 8.7495796e+01 );
expectedForces[260] = Vec3( 8.0619588e+02, -2.1066454e+02, -5.9371508e+01 );
expectedForces[261] = Vec3( 1.2817429e+02, -2.7044116e+02, 5.3213275e+02 );
expectedForces[262] = Vec3( -4.1467442e-01, -1.3641138e+02, -8.5576287e+01 );
expectedForces[263] = Vec3( -5.6508528e+01, 2.4091504e+01, -7.9236147e+01 );
expectedForces[264] = Vec3( 1.4123799e+02, 2.1326444e+02, 1.9141445e+02 );
expectedForces[265] = Vec3( 1.6579721e+02, -3.2221503e+02, -1.5197776e+02 );
expectedForces[266] = Vec3( -2.5871222e+02, -2.6345996e+02, -1.1149413e+03 );
expectedForces[267] = Vec3( -1.2859743e+02, -3.9214753e+02, -6.5874862e+02 );
expectedForces[268] = Vec3( 1.7237157e+02, -2.8729010e+02, 3.2000889e+02 );
expectedForces[269] = Vec3( 6.6312203e+02, 3.5683926e+02, 9.7235616e+01 );
expectedForces[270] = Vec3( -1.1860349e+02, -4.3528895e+02, 1.1598672e+03 );
expectedForces[271] = Vec3( 7.7135123e+01, -2.1671305e+02, -2.3088548e+02 );
expectedForces[272] = Vec3( 7.2863708e+01, 5.2065158e+02, 1.5704752e+02 );
expectedForces[273] = Vec3( -3.6727477e+02, -6.0885463e+01, 4.1193960e+01 );
expectedForces[274] = Vec3( 5.4858881e+01, 1.6886577e+02, -1.1662392e+01 );
expectedForces[275] = Vec3( 3.2070061e+01, -1.6138709e+01, -7.6648912e+00 );
expectedForces[276] = Vec3( 2.5695892e+02, 7.7719531e+01, -8.3154765e+02 );
expectedForces[277] = Vec3( -3.3460202e+01, -1.3077348e+02, 3.6110539e+01 );
expectedForces[278] = Vec3( -4.1360402e+02, 2.7754335e+02, -1.1139467e+02 );
expectedForces[279] = Vec3( 1.0012775e+02, 1.4365237e+03, 2.6972544e+02 );
expectedForces[280] = Vec3( 7.8750024e+02, -2.3376123e+02, 9.5969232e+02 );
expectedForces[281] = Vec3( -2.2493912e+02, -1.1444344e+01, -6.3713547e+01 );
expectedForces[282] = Vec3( -9.4211966e+01, -3.9286586e+02, -7.0932607e+01 );
expectedForces[283] = Vec3( 1.6192138e+02, 2.3010404e+02, -2.1511498e+02 );
expectedForces[284] = Vec3( -4.9644702e+02, -1.1894844e+01, -4.7458477e+02 );
expectedForces[285] = Vec3( -1.0151600e+02, -4.2789293e+02, 5.2698223e+02 );
expectedForces[286] = Vec3( 1.1350409e+01, 1.5126445e+02, -5.2740587e+01 );
expectedForces[287] = Vec3( -4.7715521e+02, -3.6476152e+02, -5.4346958e+02 );
expectedForces[288] = Vec3( -9.4019721e+01, -2.4758228e+02, 4.2219712e+02 );
expectedForces[289] = Vec3( 3.1525053e+01, 3.7927245e+02, -2.4577041e+02 );
expectedForces[290] = Vec3( 4.4004025e+02, -9.4883983e+01, -6.9075632e+01 );
expectedForces[291] = Vec3( -2.6553328e+02, -2.7059185e+02, 3.1145935e+02 );
expectedForces[292] = Vec3( 1.1199463e+02, 9.0805870e+01, 8.0258804e+01 );
expectedForces[293] = Vec3( 7.8056273e+01, -3.5931761e+01, -1.9249727e+02 );
expectedForces[294] = Vec3( -1.2443366e+01, -1.4631721e+02, 7.9733561e+01 );
expectedForces[295] = Vec3( -3.2866900e+02, 1.1527926e+02, -9.3135590e+01 );
expectedForces[296] = Vec3( 7.5078643e+01, -7.2653837e+02, -1.0830908e+02 );
expectedForces[297] = Vec3( 1.0361037e+02, 1.5478274e+02, 1.1293089e+03 );
expectedForces[298] = Vec3( -2.4014663e+02, -5.6771824e+02, 1.5441974e+02 );
expectedForces[299] = Vec3( -6.8441034e+01, -1.1226846e+02, -5.4497343e+02 );
expectedForces[300] = Vec3( 2.9803689e+02, 1.0649462e+03, 2.5408768e+02 );
expectedForces[301] = Vec3( 5.6356599e+01, -2.3035579e+02, 7.6928758e+01 );
expectedForces[302] = Vec3( 1.0229494e+02, -1.9615696e+02, -3.2600199e+02 );
expectedForces[303] = Vec3( -7.0312065e+01, -3.1170055e+02, 5.6453888e+02 );
expectedForces[304] = Vec3( -7.0752582e+01, 1.2273280e+02, -1.6740503e+01 );
expectedForces[305] = Vec3( 6.8972998e+02, -2.8067032e+02, 6.6502848e+01 );
expectedForces[306] = Vec3( -8.8407472e+02, 3.7818347e+02, -1.2141945e+03 );
expectedForces[307] = Vec3( -1.0445122e+02, -4.4818836e+02, -9.5227168e+00 );
expectedForces[308] = Vec3( 8.3015802e+02, 5.0941309e+02, 3.2593793e+01 );
expectedForces[309] = Vec3( 7.6887033e+02, 4.3490548e+02, -1.0826101e+03 );
expectedForces[310] = Vec3( 1.4352949e+02, -3.9479802e+01, 1.7718790e+02 );
expectedForces[311] = Vec3( -2.5204642e+02, -3.3888239e+02, -2.7365802e+02 );
expectedForces[312] = Vec3( -4.4783121e+02, 4.4465580e+02, 9.2506336e+02 );
expectedForces[313] = Vec3( -3.3390337e+01, -5.0097602e+02, -3.6812516e+02 );
expectedForces[314] = Vec3( -4.1862341e+02, 1.9519764e+02, -2.4571211e+02 );
expectedForces[315] = Vec3( -1.4176845e+02, -3.3767798e+01, 1.7800248e+02 );
expectedForces[316] = Vec3( -4.7411046e+01, 2.3841278e+01, -1.5183689e+01 );
expectedForces[317] = Vec3( 1.6723204e+01, 1.4145797e+02, -1.6930384e+01 );
expectedForces[318] = Vec3( -8.4841167e+02, -2.1282818e+02, 8.1614626e+01 );
expectedForces[319] = Vec3( 6.5941519e+00, -1.1472179e+02, -2.3181002e+02 );
expectedForces[320] = Vec3( 2.2464095e+01, -5.7606215e+00, 5.2865780e+00 );
expectedForces[321] = Vec3( 3.8063827e+02, 2.4597014e+02, -4.1947008e+01 );
expectedForces[322] = Vec3( -3.1531672e+02, 3.5038104e+02, -3.2724191e+02 );
expectedForces[323] = Vec3( 7.4741163e+01, 7.2296536e+01, 3.1768919e+02 );
expectedForces[324] = Vec3( 7.9578966e+02, -1.5345175e+02, -7.1301288e+02 );
expectedForces[325] = Vec3( -3.1387318e+01, 1.7528515e+01, -3.4100670e+01 );
expectedForces[326] = Vec3( 9.3853572e-01, 6.8496077e+00, 1.2234894e+01 );
expectedForces[327] = Vec3( -1.3099690e+02, -4.0135958e+02, -4.3248135e+02 );
expectedForces[328] = Vec3( 4.3988113e+02, -1.5944416e+02, 5.4620163e+01 );
expectedForces[329] = Vec3( 1.3509243e+01, 3.6990268e+00, -2.6251838e-01 );
expectedForces[330] = Vec3( -8.7459998e+01, -6.4319025e+02, 2.2863360e+02 );
expectedForces[331] = Vec3( -3.5181606e+02, 3.1131978e+02, 2.8037788e+02 );
expectedForces[332] = Vec3( 1.9545884e+02, 4.3994512e+01, -2.5158598e+02 );
expectedForces[333] = Vec3( 1.8100917e+00, 1.9534738e+02, 1.7181161e+02 );
expectedForces[334] = Vec3( -1.1846876e+02, 1.5368782e+02, 2.2261016e+02 );
expectedForces[335] = Vec3( 1.4866155e+02, -4.7983795e+02, 3.0361323e+02 );
expectedForces[336] = Vec3( -7.7242468e+02, 2.0736079e+02, -8.6661236e+02 );
expectedForces[337] = Vec3( -7.9875679e+00, -9.0946585e+02, -7.1617627e+01 );
expectedForces[338] = Vec3( 2.2543457e+02, 2.0215639e+02, 4.4285374e+02 );
expectedForces[339] = Vec3( -2.6252013e+02, -1.0336519e+02, -2.6630451e+02 );
expectedForces[340] = Vec3( 5.0907589e+02, -1.2491931e+02, -4.3015857e+01 );
expectedForces[341] = Vec3( -6.0362692e+01, 1.0025664e+02, -9.3389235e+01 );
expectedForces[342] = Vec3( 5.8779874e+02, 3.7600030e+02, 2.5345454e+02 );
expectedForces[343] = Vec3( -1.3661048e+02, 1.6498482e+02, -2.6789925e+01 );
expectedForces[344] = Vec3( 4.9840419e+01, -1.2136315e+02, 2.5455320e+01 );
expectedForces[345] = Vec3( 2.3324807e+02, -3.6601512e+02, 5.6798114e+01 );
expectedForces[346] = Vec3( 5.5853546e+01, -4.9035168e+00, -5.8726331e+02 );
expectedForces[347] = Vec3( -3.8918158e+01, 3.0380495e+02, 1.0944883e+01 );
expectedForces[348] = Vec3( -2.6092065e+02, 4.3443036e+02, -1.3673862e+02 );
expectedForces[349] = Vec3( 1.5195166e+02, 1.1879426e+01, -1.1429493e+02 );
expectedForces[350] = Vec3( -8.5687107e+02, -1.7938881e+02, 4.5576455e+00 );
expectedForces[351] = Vec3( -1.0117388e+03, -3.2686610e+02, 2.9733049e+02 );
expectedForces[352] = Vec3( -2.3946369e+02, 4.9753786e+02, 7.2681440e+02 );
expectedForces[353] = Vec3( 3.9085837e+01, 7.4391931e+00, 3.4179196e+00 );
expectedForces[354] = Vec3( 1.0462977e+03, 4.3639578e+02, -5.7349371e+02 );
expectedForces[355] = Vec3( 1.2715333e+02, -5.7907885e+02, 5.7463165e+02 );
expectedForces[356] = Vec3( -1.5968981e+02, 2.2295605e+01, 6.3554487e+01 );
expectedForces[357] = Vec3( -1.9666111e+02, -2.0286725e+02, -8.3590992e+01 );
expectedForces[358] = Vec3( 5.9985006e+00, 2.9764307e+01, 3.1304672e+01 );
expectedForces[359] = Vec3( 1.0409792e+02, 4.3974987e+02, -9.1530162e+02 );
expectedForces[360] = Vec3( 2.9538724e+02, 1.4353710e+02, 2.1558768e+02 );
expectedForces[361] = Vec3( -3.7974445e+02, -9.0749144e+01, 1.4531502e+02 );
expectedForces[362] = Vec3( 3.7089093e+02, 2.2523397e+02, -2.9760698e+02 );
expectedForces[363] = Vec3( -7.6884906e+01, -2.7486958e+02, 3.5671043e+02 );
expectedForces[364] = Vec3( 4.3400097e+02, 2.2275226e+02, 5.9201087e+01 );
expectedForces[365] = Vec3( 2.1177620e+02, -6.4990517e+02, -1.8431623e+02 );
expectedForces[366] = Vec3( -8.2234148e+01, 4.9900036e+02, 3.0906858e+02 );
expectedForces[367] = Vec3( -1.4784097e+02, 1.3442463e+02, -2.6811487e+02 );
expectedForces[368] = Vec3( 2.2289541e+02, -4.1933983e+02, 1.3646246e+01 );
expectedForces[369] = Vec3( -2.1199481e+02, 6.2103281e+01, 1.6049768e+02 );
expectedForces[370] = Vec3( -2.9429845e+01, -1.3944740e+01, 1.6000003e+01 );
expectedForces[371] = Vec3( -1.5093250e+02, -1.9541345e+02, -1.5879844e+02 );
expectedForces[372] = Vec3( 2.2218133e+02, 7.5740668e+01, -7.0754853e+02 );
expectedForces[373] = Vec3( -4.7529615e+02, -3.5259490e+02, 3.8025744e+02 );
expectedForces[374] = Vec3( 4.9308495e+01, 1.2206152e+02, 4.2704595e+01 );
expectedForces[375] = Vec3( -3.6408113e+02, 9.5905960e+02, 3.3861668e+02 );
expectedForces[376] = Vec3( 1.5324093e+02, -1.4375341e+02, -9.1369900e+01 );
expectedForces[377] = Vec3( -3.5343609e+02, -4.4662438e+02, 3.1741831e+02 );
expectedForces[378] = Vec3( -8.2721281e+02, -6.4969313e+01, 4.1869320e+02 );
expectedForces[379] = Vec3( -8.7419096e+00, -4.6278343e+01, -3.0259942e+01 );
expectedForces[380] = Vec3( 1.6814871e+01, 4.5462601e+01, -3.5204538e+01 );
expectedForces[381] = Vec3( 1.9043143e+02, 5.1101135e+02, 2.9970918e+02 );
expectedForces[382] = Vec3( -4.3547560e+02, -7.7495770e+01, -8.2311440e+01 );
expectedForces[383] = Vec3( 1.3206505e+02, 4.0993476e+01, 1.5150623e+01 );
expectedForces[384] = Vec3( 4.6163268e+01, -2.7722119e+01, -2.2996255e+02 );
expectedForces[385] = Vec3( -4.7033552e+01, 1.5721545e+02, -9.2562636e+01 );
expectedForces[386] = Vec3( -2.4164903e+02, -1.4771464e+02, -5.1675638e+01 );
expectedForces[387] = Vec3( 1.3445564e+03, 3.5387081e+02, -3.7402713e+02 );
expectedForces[388] = Vec3( -2.6290280e+02, 2.5025510e+02, 3.0570707e+01 );
expectedForces[389] = Vec3( -4.4624214e+02, -2.4919412e+02, 1.1336564e+03 );
expectedForces[390] = Vec3( 3.1188483e+02, 6.4836125e+02, 4.5477683e+01 );
expectedForces[391] = Vec3( 2.5570674e+02, -2.7101115e+02, -1.2579817e+02 );
expectedForces[392] = Vec3( -3.4941759e+02, -3.2508734e+01, -5.6131515e+01 );
expectedForces[393] = Vec3( -1.2734301e+02, -2.0417657e+02, 5.7738004e+02 );
expectedForces[394] = Vec3( 5.0435795e+01, -9.5203527e+01, -4.1237509e+00 );
expectedForces[395] = Vec3( -6.8258463e+01, 1.7475914e+02, -1.6422294e+02 );
expectedForces[396] = Vec3( 2.6455575e+02, 2.6880230e+02, -1.6607620e+01 );
expectedForces[397] = Vec3( -3.5968167e+02, 6.6092937e+01, 1.5915445e+02 );
expectedForces[398] = Vec3( 8.4092494e-01, -5.9896731e+01, -2.1856007e+01 );
expectedForces[399] = Vec3( -1.9237984e+02, -1.6506355e+02, 1.3370845e+02 );
expectedForces[400] = Vec3( 4.7023043e+02, 1.2931257e+02, -1.7013618e+02 );
expectedForces[401] = Vec3( 9.4928843e+01, -3.1613892e+02, -4.6973091e+02 );
expectedForces[402] = Vec3( -2.9180818e+02, 6.5496755e+02, -2.9430870e+02 );
expectedForces[403] = Vec3( 1.6670668e+02, -2.4693913e+02, -8.8775735e+01 );
expectedForces[404] = Vec3( -1.4218604e+02, 2.3173349e+02, 3.9869740e+02 );
expectedForces[405] = Vec3( 4.3469431e+02, -2.4686568e+02, -2.6838523e+02 );
expectedForces[406] = Vec3( 1.0671130e+02, 3.9710106e+02, 2.6478100e+02 );
expectedForces[407] = Vec3( -4.4281099e+02, -3.2746126e+01, -2.0719929e+02 );
expectedForces[408] = Vec3( 1.1864952e+01, -1.5901568e+02, 1.1865945e+01 );
expectedForces[409] = Vec3( -6.0546863e+01, -1.3488005e+02, -2.9223986e+02 );
expectedForces[410] = Vec3( 2.5845942e+01, 1.7545933e+02, -1.4590654e+02 );
expectedForces[411] = Vec3( -3.0776460e+02, 2.7351986e+02, -2.0386483e+02 );
expectedForces[412] = Vec3( 1.7301558e+02, 8.3012339e+01, 7.6018513e+02 );
expectedForces[413] = Vec3( 1.2893147e+02, -3.9937475e+00, 1.4197628e+01 );
expectedForces[414] = Vec3( -3.9803615e+02, -4.4825663e+02, 2.8616211e+01 );
expectedForces[415] = Vec3( -2.3586809e+02, -8.9306136e+01, 7.5265669e+02 );
expectedForces[416] = Vec3( 8.3814512e+02, -9.5563706e+00, 2.8738759e+02 );
expectedForces[417] = Vec3( -3.8269399e+02, -2.3650170e+02, 1.7330415e+01 );
expectedForces[418] = Vec3( 7.2310675e+00, 2.4731653e+01, 1.9491126e+01 );
expectedForces[419] = Vec3( 8.4485111e+01, 9.0560261e+01, -1.4261777e+01 );
expectedForces[420] = Vec3( 2.1829925e+02, -8.3951651e+01, -7.8910117e+02 );
expectedForces[421] = Vec3( -2.4228018e+02, -5.7097512e+01, 2.6447829e+02 );
expectedForces[422] = Vec3( 6.9666665e+01, -4.7313678e+02, 4.5559673e+02 );
expectedForces[423] = Vec3( 1.0108369e+02, 4.6568610e+02, 2.5612541e+02 );
expectedForces[424] = Vec3( 7.2334238e+01, -1.5660040e+02, -2.6278686e+02 );
expectedForces[425] = Vec3( 1.0749954e+03, 2.4395658e+02, -8.7308262e+01 );
expectedForces[426] = Vec3( 5.4983082e+02, 5.6528577e+02, -3.0489991e+02 );
expectedForces[427] = Vec3( -2.1210132e+02, -1.5871954e+02, -1.6936452e+02 );
expectedForces[428] = Vec3( -9.5473983e+01, 7.4879276e+01, 5.5720204e+01 );
expectedForces[429] = Vec3( 5.6417182e+02, -1.3478250e+02, -4.8006673e+01 );
expectedForces[430] = Vec3( -1.0055266e+02, -8.3811289e+01, 6.5259748e+01 );
expectedForces[431] = Vec3( 3.0553989e+01, 4.0927300e+02, 6.2242246e+02 );
expectedForces[432] = Vec3( -6.0956353e+02, 9.0301312e+02, -1.4063582e+01 );
expectedForces[433] = Vec3( 3.2774559e+02, -1.0849473e+02, -8.8877712e+01 );
expectedForces[434] = Vec3( 2.1371643e+02, -7.2067980e+01, 2.4803863e+02 );
expectedForces[435] = Vec3( -9.0636479e+01, 1.0673514e+03, 1.3005625e+02 );
expectedForces[436] = Vec3( -3.5058624e+02, -1.4968284e+02, 1.4340635e+02 );
expectedForces[437] = Vec3( 3.4640813e+01, -4.8035225e+01, 4.4066226e+01 );
expectedForces[438] = Vec3( -2.3414523e+02, -9.1359130e+01, 2.8535427e+02 );
expectedForces[439] = Vec3( -2.7156547e+02, -6.3426763e+01, 1.6968017e+01 );
expectedForces[440] = Vec3( -2.8751166e+00, 4.3192169e+00, -2.1401359e+00 );
expectedForces[441] = Vec3( -2.0241419e+01, 4.2856138e+02, 7.3204868e+01 );
expectedForces[442] = Vec3( -4.2166169e+01, -2.2454013e+01, -5.4998450e+01 );
expectedForces[443] = Vec3( 2.6442026e+02, -1.1670567e+02, 2.8879291e+02 );
expectedForces[444] = Vec3( -4.9762729e+02, 4.7320314e+02, 3.2506251e+02 );
expectedForces[445] = Vec3( -3.0994232e+02, 3.6728867e+02, -6.8793662e+02 );
expectedForces[446] = Vec3( -5.6328374e+00, -2.3284824e+00, 1.9650486e+01 );
expectedForces[447] = Vec3( 4.0145354e+02, 7.0143762e+02, 1.3039041e+02 );
expectedForces[448] = Vec3( 1.3270713e+02, -3.3050447e+02, 2.8630784e+02 );
expectedForces[449] = Vec3( -3.8904836e+02, -4.6125118e+01, -3.8815388e+02 );
expectedForces[450] = Vec3( 4.6293066e+02, -2.4970158e+02, -5.7231818e+01 );
expectedForces[451] = Vec3( -4.7707142e+00, 1.7120822e-01, 4.5081299e+00 );
expectedForces[452] = Vec3( 3.5968818e+01, -1.1892248e+01, 1.2184792e+02 );
expectedForces[453] = Vec3( 4.4939172e+02, 4.8377647e+02, 3.0529778e+02 );
expectedForces[454] = Vec3( -2.9071570e+02, -9.0611613e+01, -2.5190431e+02 );
expectedForces[455] = Vec3( -1.4344537e+02, -1.3061997e+03, 3.8343947e+02 );
expectedForces[456] = Vec3( 4.1580940e+02, -3.6864043e+02, 6.6384066e+02 );
expectedForces[457] = Vec3( -3.4869949e+02, 3.3262427e+02, -8.3156358e+01 );
expectedForces[458] = Vec3( -5.8565457e+00, -5.1879987e+02, -7.2717213e+02 );
expectedForces[459] = Vec3( -1.0514593e+02, -2.6844396e+02, 3.0849659e+02 );
expectedForces[460] = Vec3( -1.2562153e+02, 6.5438031e+01, -2.3521687e+02 );
expectedForces[461] = Vec3( 8.3330016e+02, -6.7961048e+02, -7.2442064e+02 );
expectedForces[462] = Vec3( -1.3328298e+02, 1.6143544e+02, -3.2000493e+02 );
expectedForces[463] = Vec3( -1.1035002e+02, -8.6040775e+01, 2.0953986e+02 );
expectedForces[464] = Vec3( -2.7702219e+02, -1.2156319e+02, -3.8897654e+02 );
expectedForces[465] = Vec3( 3.6277432e+02, -7.0422679e+02, -8.2487472e+02 );
expectedForces[466] = Vec3( -2.3947587e+02, -4.3625964e+00, 4.8716989e+01 );
expectedForces[467] = Vec3( -2.6210552e+02, 9.9730213e+01, -2.4465307e+02 );
expectedForces[468] = Vec3( -4.1344138e+01, -3.8636310e+01, -1.0720610e+01 );
expectedForces[469] = Vec3( 2.3928584e+01, -1.3030908e+01, -1.7631168e+01 );
expectedForces[470] = Vec3( -1.1873594e+02, -3.3905287e+00, -8.4575994e+01 );
expectedForces[471] = Vec3( 4.3384846e+02, -4.8660929e+02, -2.4015737e+02 );
expectedForces[472] = Vec3( 3.8974922e+01, 2.4401913e+02, -1.2060132e+02 );
expectedForces[473] = Vec3( -4.2239647e+02, -8.6924630e+01, 5.7884013e+02 );
expectedForces[474] = Vec3( 1.7222431e+02, -1.9292167e+01, 4.4184770e+01 );
expectedForces[475] = Vec3( -4.8871102e+01, 1.8185057e+02, -1.3144294e+02 );
expectedForces[476] = Vec3( -1.1467881e+02, -1.8387284e+02, -2.6935761e+01 );
expectedForces[477] = Vec3( 4.4415601e+02, -8.6415426e+02, -2.2765803e+02 );
expectedForces[478] = Vec3( 2.0893474e+02, 1.3529112e+02, 2.4108004e+02 );
expectedForces[479] = Vec3( -1.2802570e+01, -4.7089261e+00, -7.0024810e+00 );
expectedForces[480] = Vec3( -1.0878354e+02, 4.5030357e+02, -3.9086153e+02 );
expectedForces[481] = Vec3( -3.7659745e+01, -4.9295745e+01, -6.0028516e+01 );
expectedForces[482] = Vec3( 1.8851809e+02, -1.6863914e+02, 1.2031505e+02 );
expectedForces[483] = Vec3( 2.2040686e+02, -1.1953187e+03, 2.9106238e+02 );
expectedForces[484] = Vec3( -1.1642847e+01, 5.6739977e+01, 3.7532413e+00 );
expectedForces[485] = Vec3( 3.5013234e+00, 2.8236323e+01, -1.1738866e+01 );
expectedForces[486] = Vec3( -2.0051506e+03, -5.3138994e+02, 4.0428126e+02 );
expectedForces[487] = Vec3( 1.6887843e+02, 1.1687735e+02, -9.6232177e+01 );
expectedForces[488] = Vec3( 2.5030722e+02, -3.6662537e+02, -5.8595505e+01 );
expectedForces[489] = Vec3( -1.5924273e+01, -2.1761920e+02, -3.4885425e+01 );
expectedForces[490] = Vec3( 1.0423157e+02, 4.0767827e+01, 1.4036192e+02 );
expectedForces[491] = Vec3( 5.0090776e+02, -5.0455702e+01, -4.2524815e+02 );
expectedForces[492] = Vec3( 3.8037844e+02, 5.7460724e+02, 2.1243310e+02 );
expectedForces[493] = Vec3( -1.1487653e+02, 3.3550952e+01, -5.7050397e+01 );
expectedForces[494] = Vec3( 1.8425697e+02, -2.7223857e+02, -2.9384020e+01 );
expectedForces[495] = Vec3( -1.1115514e+02, -4.4519957e+02, -3.3628896e+02 );
expectedForces[496] = Vec3( 3.8865823e+02, -2.1372852e+02, -7.8979988e+02 );
expectedForces[497] = Vec3( -3.1740258e+02, 4.4824683e+02, -5.0382680e+02 );
expectedForces[498] = Vec3( 1.5521684e+02, -1.5278429e+02, -1.8418006e+02 );
expectedForces[499] = Vec3( -2.2213191e+01, 7.1015095e+00, 1.0308820e+01 );
expectedForces[500] = Vec3( 3.0011560e+01, 2.4584541e+02, -5.3231694e+02 );
expectedForces[501] = Vec3( -8.4865171e+02, -2.0279022e+02, -6.8435095e+02 );
expectedForces[502] = Vec3( 7.0477549e+00, 2.7626774e+01, -1.6246047e+01 );
expectedForces[503] = Vec3( -7.1309648e+01, -1.6054218e+02, -3.1621746e+01 );
expectedForces[504] = Vec3( 3.6317856e+02, 1.9055487e+02, 3.9196046e+01 );
expectedForces[505] = Vec3( 1.4643265e+02, -1.2295335e+03, -2.2268806e+01 );
expectedForces[506] = Vec3( -3.6638240e+02, -6.5310612e+00, -6.8077013e+02 );
expectedForces[507] = Vec3( 1.9107813e+02, -6.2176534e+02, 5.1826941e+02 );
expectedForces[508] = Vec3( 1.7226933e+02, -3.8939126e+02, -7.4174355e+02 );
expectedForces[509] = Vec3( 1.3541890e+02, 4.1350561e+02, -2.6155396e+02 );
expectedForces[510] = Vec3( 1.6452609e+02, -4.1963597e+02, 1.6322800e+02 );
expectedForces[511] = Vec3( 9.1248387e+01, -1.3380408e+01, -5.1326806e+02 );
expectedForces[512] = Vec3( 1.2420564e+02, 8.9492432e+02, 2.8660661e+02 );
expectedForces[513] = Vec3( 4.5609859e+02, 3.4252036e+01, -2.3830457e+02 );
expectedForces[514] = Vec3( -8.8282131e+01, -1.4512876e+02, -4.5703642e+01 );
expectedForces[515] = Vec3( -6.9194714e+01, 5.5053415e+02, -3.9527911e+02 );
expectedForces[516] = Vec3( -1.5570798e+02, 4.1650792e-02, 3.0224667e+02 );
expectedForces[517] = Vec3( 9.2007640e+01, 3.6378499e+02, -2.2069415e+01 );
expectedForces[518] = Vec3( 2.7996922e+02, -2.0932322e+02, 6.2987796e+01 );
expectedForces[519] = Vec3( -7.4985282e+01, 1.3508916e+02, 1.1453750e+02 );
expectedForces[520] = Vec3( 1.2149786e+01, 4.2161047e+02, -2.9521571e+02 );
expectedForces[521] = Vec3( 1.9419524e+01, -8.6619683e+01, -9.4040609e+01 );
expectedForces[522] = Vec3( 3.5495800e+01, 6.4028894e+01, 1.2320699e+02 );
expectedForces[523] = Vec3( -5.6501302e+02, -1.2497462e+02, 8.1633096e+02 );
expectedForces[524] = Vec3( -3.1775230e+02, 1.6467221e+02, -4.8242287e+01 );
expectedForces[525] = Vec3( -1.8325245e+02, -1.0751941e+02, 6.2172117e+02 );
expectedForces[526] = Vec3( 1.8164299e+00, 8.0654784e-01, -1.4484741e+01 );
expectedForces[527] = Vec3( 2.6686986e+00, 1.5933475e+01, -6.8843007e+01 );
expectedForces[528] = Vec3( -1.3208642e+02, -1.2281791e+02, 7.8417959e+01 );
expectedForces[529] = Vec3( -4.8078193e+01, -1.5140963e+02, 8.3605002e+01 );
expectedForces[530] = Vec3( 8.5925332e+01, 1.9959621e+01, -5.9034655e+01 );
expectedForces[531] = Vec3( -3.1311626e+00, -3.4009931e+01, -1.5895685e+02 );
expectedForces[532] = Vec3( -9.9694666e+01, 1.0296874e+00, 1.0482739e+02 );
expectedForces[533] = Vec3( 2.8954747e+02, 1.2018666e+02, 2.2155006e+02 );
expectedForces[534] = Vec3( 3.2588176e+02, 3.6622498e+01, 3.5801460e+02 );
expectedForces[535] = Vec3( -6.5985617e+01, -3.5501709e+02, 6.8149810e+01 );
expectedForces[536] = Vec3( -4.7632753e+02, 2.7936656e+02, 1.5548558e+02 );
expectedForces[537] = Vec3( 4.7724904e+02, 2.1647106e+02, 1.2003317e+02 );
expectedForces[538] = Vec3( -1.6225405e+02, 1.4264998e+02, -1.0113321e+02 );
expectedForces[539] = Vec3( -3.2540487e+01, -7.5643223e+01, 1.6054148e+01 );
expectedForces[540] = Vec3( 4.3311991e+02, 5.8082595e+02, 1.9354276e+02 );
expectedForces[541] = Vec3( -3.4924430e+02, -7.0056069e+01, 1.0274560e+02 );
expectedForces[542] = Vec3( 1.9441645e+02, -2.0017354e+02, -2.3280717e+02 );
expectedForces[543] = Vec3( -4.1530380e+01, -5.6394351e+02, 2.4472509e+02 );
expectedForces[544] = Vec3( -1.6193396e+01, -8.0431396e+01, -2.9094018e+02 );
expectedForces[545] = Vec3( -1.9414773e+01, 4.6180982e+01, 3.3123072e+01 );
expectedForces[546] = Vec3( -3.9314039e+02, -3.9874866e+02, 4.5308571e+02 );
expectedForces[547] = Vec3( -7.1897482e+01, -1.1940445e+02, -2.7405931e+02 );
expectedForces[548] = Vec3( 3.0646396e+02, 6.1235747e+01, -1.5253270e+02 );
expectedForces[549] = Vec3( -3.2480464e+02, 4.3056561e+02, 3.2532485e+01 );
expectedForces[550] = Vec3( 1.2818655e+02, 7.4294994e-01, -5.7650521e+00 );
expectedForces[551] = Vec3( -1.7481437e+02, -2.6203225e+02, -9.6793481e+01 );
expectedForces[552] = Vec3( 1.9259110e+02, 3.0171883e+02, 5.2403235e+02 );
expectedForces[553] = Vec3( -7.8132123e+01, -7.6569340e+00, -1.1140240e+02 );
expectedForces[554] = Vec3( -5.2504673e+02, -4.3700574e+02, 4.3321261e+02 );
expectedForces[555] = Vec3( -9.9785283e+02, 2.7139143e+02, -4.1723547e+02 );
expectedForces[556] = Vec3( 2.7115933e+02, -8.7444541e+01, 1.0745103e+02 );
expectedForces[557] = Vec3( 1.4348018e+02, 1.4013343e+02, -4.0305733e+02 );
expectedForces[558] = Vec3( 4.9491010e+02, 4.3040089e+02, -3.5558583e+02 );
expectedForces[559] = Vec3( -1.8510736e+02, 6.7129731e+01, -2.1324364e+02 );
expectedForces[560] = Vec3( 8.4478090e+01, 4.0986269e+01, 4.1401094e+02 );
expectedForces[561] = Vec3( 4.4188419e+01, -8.6520108e+02, 6.8555821e+02 );
expectedForces[562] = Vec3( -4.5036974e+02, 2.2379481e+02, 6.2457971e+01 );
expectedForces[563] = Vec3( 2.4325836e+02, 6.9725116e+01, 3.6266296e+01 );
expectedForces[564] = Vec3( 1.5611925e+02, -2.4471023e+02, 4.7857332e+02 );
expectedForces[565] = Vec3( -3.5692822e+02, -2.7248961e+02, -1.8165146e+02 );
expectedForces[566] = Vec3( 4.3093388e+02, 1.6944839e+02, -4.4177741e+02 );
expectedForces[567] = Vec3( 5.2118711e+02, -1.5252783e+02, -1.6964047e+02 );
expectedForces[568] = Vec3( 1.3899083e+03, 3.8363654e+02, -6.4623177e+02 );
expectedForces[569] = Vec3( -1.4984858e+02, 4.5097170e+01, -5.0257768e+01 );
expectedForces[570] = Vec3( -8.1979709e+01, -4.1632909e+01, -5.1367825e+02 );
expectedForces[571] = Vec3( -7.8645235e+00, 1.8105470e+01, 9.2902759e+01 );
expectedForces[572] = Vec3( 1.2725548e+02, 1.3926229e+02, -4.3752260e+01 );
expectedForces[573] = Vec3( -2.7817289e+01, -8.0900345e+01, -4.3178498e+02 );
expectedForces[574] = Vec3( 2.2115263e+02, -7.8807799e+01, 8.8367391e+01 );
expectedForces[575] = Vec3( -1.2756938e+02, 4.2170937e+02, -6.8418245e+01 );
expectedForces[576] = Vec3( 8.8370341e+01, -1.4671130e+02, -5.6211071e+02 );
expectedForces[577] = Vec3( 6.7701453e+02, 2.1228010e+02, 2.3047236e+02 );
expectedForces[578] = Vec3( -1.2694819e+02, -7.2734890e+00, 1.1007893e+02 );
expectedForces[579] = Vec3( -6.8945756e+02, 1.7359485e+02, -2.5607776e+02 );
expectedForces[580] = Vec3( 6.7323923e+00, 3.1574487e+02, 5.9741152e+02 );
expectedForces[581] = Vec3( 2.1214031e+02, -4.7565197e+01, -9.6896159e+01 );
expectedForces[582] = Vec3( -3.4876562e+02, 5.8335489e+01, -1.7058451e+02 );
expectedForces[583] = Vec3( -1.6516914e+02, -3.8913162e+02, 5.8832025e+02 );
expectedForces[584] = Vec3( 4.7753612e+01, -6.6792213e+01, -4.6492749e+01 );
expectedForces[585] = Vec3( -4.7166578e+02, 7.1811831e+02, 7.0620222e+02 );
expectedForces[586] = Vec3( -3.0570577e+02, -1.7681907e+02, -2.1227370e+02 );
expectedForces[587] = Vec3( 1.8122997e+02, -6.8318737e+01, -3.4853368e+02 );
expectedForces[588] = Vec3( 7.5752093e+01, 3.9702196e+02, -9.0196404e+02 );
expectedForces[589] = Vec3( 5.1185528e+02, -7.7747186e+02, -3.3969581e+02 );
expectedForces[590] = Vec3( -3.1187606e+01, 5.9593198e+01, 7.7918649e+01 );
expectedForces[591] = Vec3( 2.2741676e+02, 2.1705631e+02, 3.9920149e+02 );
expectedForces[592] = Vec3( 7.0516894e+01, 3.3389665e+02, -6.8443760e+00 );
expectedForces[593] = Vec3( -9.9645406e+02, 2.8574127e+02, -8.0946834e+02 );
expectedForces[594] = Vec3( 1.0930460e+02, 1.5869363e+03, -4.0704089e+02 );
expectedForces[595] = Vec3( -3.0341438e+02, -5.7494385e+00, 2.9655509e+02 );
expectedForces[596] = Vec3( 8.7955203e+01, -7.6811348e+01, -6.9558652e+01 );
expectedForces[597] = Vec3( -9.4378353e+01, 3.6253070e+02, 9.0703343e-01 );
expectedForces[598] = Vec3( -4.7595525e+01, -6.9148379e+02, -4.6737971e+02 );
expectedForces[599] = Vec3( 2.2339987e+02, -2.5503335e+02, 2.8552040e+02 );
expectedForces[600] = Vec3( 1.0309072e+02, -2.1298204e+02, -4.3393283e+02 );
expectedForces[601] = Vec3( -2.4581477e+02, 2.5126386e+02, -1.8679710e+02 );
expectedForces[602] = Vec3( 7.7926618e+00, -2.4947558e+01, 1.5962011e+02 );
expectedForces[603] = Vec3( 7.0099476e+02, 5.9496129e+01, 2.0314640e+02 );
expectedForces[604] = Vec3( -5.2583810e+01, 3.1237489e+01, -4.0902937e+00 );
expectedForces[605] = Vec3( -5.4435871e+01, -7.7056693e+01, -1.5137215e+01 );
expectedForces[606] = Vec3( -7.8684074e+02, 8.1673860e+02, 5.0192222e+02 );
expectedForces[607] = Vec3( 2.9859285e+02, 1.9661708e+02, -1.9940993e+02 );
expectedForces[608] = Vec3( -9.9358476e-01, -3.4789219e+02, 1.7693106e+02 );
expectedForces[609] = Vec3( 6.7880927e+02, 7.2768533e+01, 1.1973248e+03 );
expectedForces[610] = Vec3( -1.2072838e+00, 1.1770157e+02, -8.6765918e+01 );
expectedForces[611] = Vec3( -4.3236695e+02, -2.8583002e+02, 1.3459508e+02 );
expectedForces[612] = Vec3( -6.1894609e+01, 4.4705141e+02, -2.3264215e+02 );
expectedForces[613] = Vec3( -2.6948720e+01, -2.7688230e+01, 4.6300601e+01 );
expectedForces[614] = Vec3( 4.3954815e+01, 6.1244278e+01, 1.0727211e+02 );
expectedForces[615] = Vec3( -2.2049132e+02, -9.7233594e+01, 8.3807949e+01 );
expectedForces[616] = Vec3( 2.8631226e+02, -1.3478640e+02, -5.0675977e+02 );
expectedForces[617] = Vec3( -1.1458029e+01, 6.3762007e+01, -4.9643140e+01 );
expectedForces[618] = Vec3( 7.7363305e+01, 1.1936816e+02, 3.9692323e+01 );
expectedForces[619] = Vec3( -8.4199858e+01, 2.3567494e+02, 7.2885200e+01 );
expectedForces[620] = Vec3( -7.4500104e+00, 3.5567340e+00, -2.2676267e+01 );
expectedForces[621] = Vec3( -7.9200057e+02, 3.2245192e+01, 1.1829644e+01 );
expectedForces[622] = Vec3( 3.9959336e+02, 2.2447865e+02, -3.1413233e+02 );
expectedForces[623] = Vec3( 1.5810527e+02, -2.2341997e+02, 2.3388212e+02 );
expectedForces[624] = Vec3( -2.9248657e+02, -1.0806250e+03, -6.1268035e+01 );
expectedForces[625] = Vec3( 6.5061442e+02, 1.2244756e+02, -1.1976147e+02 );
expectedForces[626] = Vec3( -1.7787710e+02, 3.7279354e+02, -3.7911745e+02 );
expectedForces[627] = Vec3( 3.7145927e+02, -2.5203732e+02, -2.2889342e+02 );
expectedForces[628] = Vec3( 1.9440281e+02, -2.3076142e+02, 7.2945279e+01 );
expectedForces[629] = Vec3( -2.3603693e+02, -1.1987203e+02, -1.2000208e+02 );
expectedForces[630] = Vec3( -8.4811726e+01, -6.4500846e+02, -5.1257210e+02 );
expectedForces[631] = Vec3( -1.6183393e+01, 1.3980655e+01, -2.3189702e+00 );
expectedForces[632] = Vec3( 1.3526098e+02, 1.3800365e+02, -9.4360476e+01 );
expectedForces[633] = Vec3( 2.0983514e+01, 5.1156494e+02, -4.3526557e+01 );
expectedForces[634] = Vec3( -2.8666500e+02, -5.8235691e+02, -8.7425194e+01 );
expectedForces[635] = Vec3( -1.7183604e+02, 1.0002944e+01, 6.5855812e+02 );
expectedForces[636] = Vec3( -2.1735465e+02, 9.4664675e+02, 8.9132890e+02 );
expectedForces[637] = Vec3( 6.3759184e+01, -5.2436201e+02, 1.2455578e+02 );
expectedForces[638] = Vec3( 3.2176621e+02, 1.8182348e+02, -4.4863340e+02 );
expectedForces[639] = Vec3( -8.4308252e+02, -1.6268681e+02, 5.8113352e+02 );
expectedForces[640] = Vec3( 6.1223389e+01, 3.6767423e+02, 5.9071999e+02 );
expectedForces[641] = Vec3( 2.2546928e+02, -2.2022805e+02, 8.3027103e+01 );
expectedForces[642] = Vec3( -4.0385190e+02, 2.0141033e+02, 2.7296512e+01 );
expectedForces[643] = Vec3( 8.4204485e+01, -7.1102294e+01, 5.7642677e+01 );
expectedForces[644] = Vec3( 6.1859901e+01, 1.4828523e+02, -2.6764016e+02 );
expectedForces[645] = Vec3( -6.7249932e+02, -8.4613525e+01, -3.9792609e+02 );
expectedForces[646] = Vec3( 9.9116485e+01, -3.7714583e+01, -5.3966332e+01 );
expectedForces[647] = Vec3( 2.0868628e+02, 2.9747206e+02, 3.3931416e+02 );
// tolerance is higher here due to interpolation used in setting tapering coefficients;
// if tapering turned off, then absolute difference < 2.0e-05
double tolerance = 5.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
// test sigma/epsilon rules for dispersion correction
if( includeVdwDispersionCorrection ){
std::vector<std::string> sigmaRules;
std::vector<std::string> epsilonRules;
std::vector<double> expectedEnergies;
sigmaRules.push_back( "ARITHMETIC" );
epsilonRules.push_back( "ARITHMETIC" );
expectedEnergies.push_back( 6.2137988e+03 );
sigmaRules.push_back( "GEOMETRIC" );
epsilonRules.push_back( "GEOMETRIC" );
expectedEnergies.push_back( 3.6358216e+03 );
sigmaRules.push_back( "CUBIC-MEAN" );
epsilonRules.push_back( "HARMONIC" );
expectedEnergies.push_back( 3.2774624e+03 );
for( unsigned int ii = 0; ii < sigmaRules.size(); ii++ ){
setupAndGetForcesEnergyVdwWater( sigmaRules[ii], epsilonRules[ii], cutoff, boxDimension, includeVdwDispersionCorrection, forces, energy, log );
testName = "testVdwWaterWithDispersionCorrection_" + sigmaRules[ii] + '_' + epsilonRules[ii];
ASSERT_EQUAL_TOL_MOD( expectedEnergies[ii], energy, tolerance, testName );
}
}
}
int main( int numberOfArguments, char* argv[] ) {
try {
......@@ -551,6 +1993,17 @@ int main( int numberOfArguments, char* argv[] ) {
testVdwPBC( log );
// tests based on box of water
int includeVdwDispersionCorrection = 0;
testVdwWater( includeVdwDispersionCorrection, log );
// includes tests for various combinations of sigma/epsilon rules
// when computing vdw dispersion correction
includeVdwDispersionCorrection = 1;
testVdwWater( includeVdwDispersionCorrection, log );
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
......
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
View file @ 5209c1cd
......@@ -618,6 +618,10 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getSystemMultipoleMoments(ContextI
ReferenceCalcAmoebaVdwForceKernel::ReferenceCalcAmoebaVdwForceKernel(std::string name, const Platform& platform, System& system) :
CalcAmoebaVdwForceKernel(name, platform), system(system) {
useNeighborList = 0;
usePBC = 0;
cutoff = 1.0e+10;
}
ReferenceCalcAmoebaVdwForceKernel::~ReferenceCalcAmoebaVdwForceKernel() {
......@@ -656,13 +660,26 @@ void ReferenceCalcAmoebaVdwForceKernel::initialize(const System& system, const A
}
sigmaCombiningRule = force.getSigmaCombiningRule();
epsilonCombiningRule = force.getEpsilonCombiningRule();
useNeighborList = force.getUseNeighborList();
usePBC = force.getPBC();
cutoff = force.getCutoff();
}
double ReferenceCalcAmoebaVdwForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
vector<RealVec>& posData = extractPositions(context);
vector<RealVec>& forceData = extractForces(context);
AmoebaReferenceVdwForce vdwForce( sigmaCombiningRule, epsilonCombiningRule, AmoebaReferenceVdwForce::NoCutoff );
AmoebaReferenceVdwForce vdwForce( sigmaCombiningRule, epsilonCombiningRule );
if( useNeighborList ){
vdwForce.setCutoff( cutoff );
if( usePBC ){
vdwForce.setNonbondedMethod( AmoebaReferenceVdwForce::CutoffPeriodic);
} else {
vdwForce.setNonbondedMethod( AmoebaReferenceVdwForce::CutoffNonPeriodic);
}
} else {
vdwForce.setNonbondedMethod( AmoebaReferenceVdwForce::NoCutoff );
}
RealOpenMM energy = vdwForce.calculateForceAndEnergy( numParticles, posData, indexIVs, indexClasses, sigmas, epsilons, reductions, allExclusions, forceData);
return static_cast<double>(energy);
}
......
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
View file @ 5209c1cd
......@@ -29,6 +29,7 @@
#include "openmm/System.h"
#include "openmm/amoebaKernels.h"
#include "SimTKReference/ReferenceNeighborList.h"
#include "SimTKUtilities/SimTKOpenMMRealType.h"
namespace OpenMM {
......@@ -430,33 +431,6 @@ private:
System& system;
};
// /**
// * This kernel is invoked by AmoebaMultipoleForce to calculate the forces acting on the system and the energy of the system.
// */
// class ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel : public CalcAmoebaGeneralizedKirkwoodForceKernel {
// public:
// ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel(std::string name, const Platform& platform, System& system);
// ~ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel();
// /**
// * Initialize the kernel.
// *
// * @param system the System this kernel will be applied to
// * @param force the AmoebaMultipoleForce this kernel will be used for
// */
// void initialize(const System& system, const AmoebaGeneralizedKirkwoodForce& force);
// /**
// * Execute the kernel to calculate the forces and/or energy.
// *
// * @param context the context in which to execute this kernel
// * @param includeForces true if forces should be calculated
// * @param includeEnergy true if the energy should be calculated
// * @return the potential energy due to the force
// */
// double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
// private:
// System& system;
// };
/**
* This kernel is invoked to calculate the vdw forces acting on the system and the energy of the system.
*/
......@@ -482,6 +456,9 @@ public:
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
private:
int numParticles;
int useNeighborList;
int usePBC;
double cutoff;
std::vector<int> indexIVs;
std::vector<int> indexClasses;
std::vector< std::vector<int> > allExclusions;
......@@ -491,6 +468,7 @@ private:
std::string sigmaCombiningRule;
std::string epsilonCombiningRule;
System& system;
NeighborList* neighborList;
};
/**
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceVdwForce.cpp
View file @ 5209c1cd
......@@ -32,12 +32,12 @@ using OpenMM::RealVec;
AmoebaReferenceVdwForce::AmoebaReferenceVdwForce( ) : _nonbondedMethod(NoCutoff) {
_cutoff = 1.0e+10;
setSigmaCombiningRule( "ARITHMETIC" );
setEpsilonCombiningRule( "GEOMETRIC" );
}
AmoebaReferenceVdwForce::AmoebaReferenceVdwForce( const std::string& sigmaCombiningRule, const std::string& epsilonCombiningRule, NonbondedMethod nonbondedMethod ) :
_nonbondedMethod(nonbondedMethod) {
AmoebaReferenceVdwForce::AmoebaReferenceVdwForce( const std::string& sigmaCombiningRule, const std::string& epsilonCombiningRule ) : _nonbondedMethod(NoCutoff) {
setSigmaCombiningRule( sigmaCombiningRule );
setEpsilonCombiningRule( epsilonCombiningRule );
......@@ -51,6 +51,14 @@ void AmoebaReferenceVdwForce::setNonbondedMethod( AmoebaReferenceVdwForce::Nonbo
_nonbondedMethod = nonbondedMethod;
}
void AmoebaReferenceVdwForce::setCutoff( double cutoff ){
_cutoff = cutoff;
}
double AmoebaReferenceVdwForce::getCutoff( void ) const {
return _cutoff;
}
void AmoebaReferenceVdwForce::setSigmaCombiningRule( const std::string& sigmaCombiningRule ){
_sigmaCombiningRule = sigmaCombiningRule;
......@@ -116,7 +124,7 @@ RealOpenMM AmoebaReferenceVdwForce::arithmeticEpsilonCombiningRule( RealOpenMM e
}
RealOpenMM AmoebaReferenceVdwForce::geometricEpsilonCombiningRule( RealOpenMM epsilonI, RealOpenMM epsilonJ ) const {
return 2.0*SQRT(epsilonI*epsilonJ);
return SQRT(epsilonI*epsilonJ);
}
RealOpenMM AmoebaReferenceVdwForce::harmonicEpsilonCombiningRule( RealOpenMM epsilonI, RealOpenMM epsilonJ ) const {
......@@ -199,7 +207,7 @@ RealOpenMM AmoebaReferenceVdwForce::calculatePairIxn( RealOpenMM combindedSigma,
}
RealOpenMM AmoebaReferenceVdwForce::calculateNoCutoffForceAndEnergy( int numParticles,
RealOpenMM AmoebaReferenceVdwForce::calculateForceAndEnergyNoCutoff( int numParticles,
const vector<RealVec>& particlePositions,
const std::vector<int>& indexIVs,
const std::vector<int>& indexClasses,
......@@ -211,7 +219,88 @@ RealOpenMM AmoebaReferenceVdwForce::calculateNoCutoffForceAndEnergy( int numPart
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "AmoebaReferenceVdwForce::calculateNoCutoffForceAndEnergy";
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0;
// ---------------------------------------------------------------------------------------
// set reduced coordinates
std::vector<Vec3> reducedPositions;
reducedPositions.resize(numParticles);
for( unsigned int ii = 0; ii < static_cast<unsigned int>(numParticles); ii++ ){
if( reductions[ii] != zero ){
int reductionIndex = indexIVs[ii];
reducedPositions[ii] = Vec3( reductions[ii]*( particlePositions[ii][0] - particlePositions[reductionIndex][0] ) + particlePositions[reductionIndex][0],
reductions[ii]*( particlePositions[ii][1] - particlePositions[reductionIndex][1] ) + particlePositions[reductionIndex][1],
reductions[ii]*( particlePositions[ii][2] - particlePositions[reductionIndex][2] ) + particlePositions[reductionIndex][2] );
} else {
reducedPositions[ii] = Vec3( particlePositions[ii][0], particlePositions[ii][1], particlePositions[ii][2] );
}
}
// loop over all ixns
// (1) initialize exclusion vector
RealOpenMM energy = zero;
std::vector<unsigned int> exclusions(numParticles, 0);
for( unsigned int ii = 0; ii < static_cast<unsigned int>(numParticles); ii++ ){
RealOpenMM sigmaI = sigmas[ii];
RealOpenMM epsilonI = epsilons[ii];
for( unsigned int jj = 0; jj < allExclusions[ii].size(); jj++ ){
exclusions[allExclusions[ii][jj]] = 1;
}
for( unsigned int jj = ii+1; jj < static_cast<unsigned int>(numParticles); jj++ ){
if( exclusions[jj] == 0 ){
RealOpenMM combindedSigma = (this->*_combineSigmas)(sigmaI, sigmas[jj] );
RealOpenMM combindedEpsilon = (this->*_combineEpsilons)(epsilonI, epsilons[jj] );
Vec3 force;
energy += calculatePairIxn( combindedSigma, combindedEpsilon,
reducedPositions[ii], reducedPositions[jj],
force );
if( indexIVs[ii] == ii ){
forces[ii][0] -= force[0];
forces[ii][1] -= force[1];
forces[ii][2] -= force[2];
} else {
addReducedForce( ii, indexIVs[ii], reductions[ii], -one, force, forces );
}
if( indexIVs[jj] == jj ){
forces[jj][0] += force[0];
forces[jj][1] += force[1];
forces[jj][2] += force[2];
} else {
addReducedForce( jj, indexIVs[jj], reductions[jj], one, force, forces );
}
}
}
for( unsigned int jj = 0; jj < allExclusions[ii].size(); jj++ ){
exclusions[allExclusions[ii][jj]] = 0;
}
}
return energy;
}
RealOpenMM AmoebaReferenceVdwForce::calculateForceAndEnergyApplyCutoff( int numParticles,
const vector<RealVec>& particlePositions,
const std::vector<int>& indexIVs,
const std::vector<int>& indexClasses,
const std::vector<RealOpenMM>& sigmas,
const std::vector<RealOpenMM>& epsilons,
const std::vector<RealOpenMM>& reductions,
const std::vector< std::vector<int> >& allExclusions,
vector<RealVec>& forces ) const {
// ---------------------------------------------------------------------------------------
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
......@@ -295,11 +384,24 @@ RealOpenMM AmoebaReferenceVdwForce::calculateForceAndEnergy( int numParticles,
vector<RealVec>& forces ) const {
if( getNonbondedMethod() == NoCutoff || 1 ){
return calculateNoCutoffForceAndEnergy( numParticles, particlePositions,
if( getNonbondedMethod() == NoCutoff ){
return calculateForceAndEnergyNoCutoff( numParticles, particlePositions,
indexIVs, indexClasses, sigmas, epsilons,
reductions, allExclusions, forces );
} else {
return calculateForceAndEnergyApplyCutoff( numParticles, particlePositions,
indexIVs, indexClasses, sigmas, epsilons,
reductions, allExclusions, forces );
}
}
/*
double cutoff = force.getCutoff();
double taperCutoff = cutoff*0.9;
replacements["CUTOFF_DISTANCE"] = cu.doubleToString(force.getCutoff());
replacements["TAPER_CUTOFF"] = cu.doubleToString(taperCutoff);
replacements["TAPER_C3"] = cu.doubleToString(10/pow(taperCutoff-cutoff, 3.0));
replacements["TAPER_C4"] = cu.doubleToString(15/pow(taperCutoff-cutoff, 4.0));
replacements["TAPER_C5"] = cu.doubleToString(6/pow(taperCutoff-cutoff, 5.0));
*/
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceVdwForce.h
View file @ 5209c1cd
......@@ -79,8 +79,7 @@ public:
--------------------------------------------------------------------------------------- */
AmoebaReferenceVdwForce( const std::string& sigmaCombiningRule,
const std::string& epsilonCombiningRule,
NonbondedMethod nonbondedMethod );
const std::string& epsilonCombiningRule );
/**---------------------------------------------------------------------------------------
......@@ -110,6 +109,26 @@ public:
void setNonbondedMethod( NonbondedMethod nonbondedMethod );
/**---------------------------------------------------------------------------------------
Get cutoff
@return cutoff
--------------------------------------------------------------------------------------- */
double getCutoff( void ) const;
/**---------------------------------------------------------------------------------------
Set cutof
@param cutoff
--------------------------------------------------------------------------------------- */
void setCutoff( double cutoff );
/**---------------------------------------------------------------------------------------
Set sigma combining rule
......@@ -181,6 +200,7 @@ private:
std::string _sigmaCombiningRule;
std::string _epsilonCombiningRule;
NonbondedMethod _nonbondedMethod;
double _cutoff;
CombiningFunction _combineSigmas;
RealOpenMM arithmeticSigmaCombiningRule( RealOpenMM sigmaI, RealOpenMM sigmaJ ) const;
......@@ -246,7 +266,33 @@ private:
--------------------------------------------------------------------------------------- */
RealOpenMM calculateNoCutoffForceAndEnergy( int numParticles, const std::vector<OpenMM::RealVec>& particlePositions,
RealOpenMM calculateForceAndEnergyNoCutoff( int numParticles, const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<int>& indexIVs,
const std::vector<int>& indexClasses,
const std::vector<RealOpenMM>& sigmas, const std::vector<RealOpenMM>& epsilons,
const std::vector<RealOpenMM>& reductions,
const std::vector< std::vector<int> >& vdwExclusions,
std::vector<OpenMM::RealVec>& forces ) const;
/**---------------------------------------------------------------------------------------
Calculate Vdw ixns w/ cutoff
@param numParticles number of particles
@param particlePositions Cartesian coordinates of particles
@param indexIVs position index for associated reducing particle
@param indexClasses class index for combining sigmas/epsilons (not currently used)
@param sigmas particle sigmas
@param epsilons particle epsilons
@param reductions particle reduction factors
@param vdwExclusions particle exclusions
@param forces add forces to this vector
@return energy
--------------------------------------------------------------------------------------- */
RealOpenMM calculateForceAndEnergyApplyCutoff( int numParticles, const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<int>& indexIVs,
const std::vector<int>& indexClasses,
const std::vector<RealOpenMM>& sigmas, const std::vector<RealOpenMM>& epsilons,
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaVdwForce.cpp
View file @ 5209c1cd
/* -------------------------------------------------------------------------- *
* OpenMM *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
......@@ -41,6 +41,13 @@
#include "openmm/LangevinIntegrator.h"
#include <iostream>
#include <vector>
#include <stdlib.h>
#include <stdio.h>
#define ASSERT_EQUAL_TOL_MOD(expected, found, tol, testname) {double _scale_ = std::abs(expected) > 1.0 ? std::abs(expected) : 1.0; if (!(std::abs((expected)-(found))/_scale_ <= (tol))) {std::stringstream details; details << testname << " Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_EQUAL_VEC_MOD(expected, found, tol,testname) {ASSERT_EQUAL_TOL_MOD((expected)[0], (found)[0], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[1], (found)[1], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[2], (found)[2], (tol),(testname));};
using namespace OpenMM;
const double TOL = 1e-4;
......@@ -55,22 +62,20 @@ void testVdw( FILE* log ) {
std::string epsilonCombiningRule = std::string("HHG");
amoebaVdwForce->setEpsilonCombiningRule( epsilonCombiningRule );
int classIndex = 0;
for( int ii = 0; ii < numberOfParticles; ii++ ){
int indexIV, indexClass;
int indexIV;
double mass, sigma, epsilon, reduction;
std::vector< int > exclusions;
if( ii == 0 || ii == 3 ){
mass = 16.0;
indexIV = ii;
indexClass = 70;
sigma = 1.70250E+00;
epsilon = 1.10000E-01;
reduction = 0.0;
} else {
mass = 1.0;
indexIV = ii < 3 ? 0 : 3;
indexClass = 71;
sigma = 1.32750E+00;
epsilon = 1.35000E-02;
reduction = 0.91;
......@@ -88,7 +93,7 @@ void testVdw( FILE* log ) {
exclusions.push_back ( 5 );
}
system.addParticle(mass);
amoebaVdwForce->addParticle( indexIV, indexClass, sigma, epsilon, reduction );
amoebaVdwForce->addParticle( indexIV, classIndex, sigma, epsilon, reduction );
amoebaVdwForce->setParticleExclusions( ii, exclusions );
}
LangevinIntegrator integrator(0.0, 0.1, 0.01);
......@@ -120,19 +125,38 @@ void testVdw( FILE* log ) {
expectedEnergy = 0.740688488E+03;
system.addForce(amoebaVdwForce);
std::string platformName = "Reference";
std::string platformName;
#define AngstromToNm 0.1
#define CalToJoule 4.184
for( int ii = 0; ii < numberOfParticles; ii++ ){
positions[ii][0] *= AngstromToNm;
positions[ii][1] *= AngstromToNm;
positions[ii][2] *= AngstromToNm;
}
for( int ii = 0; ii < amoebaVdwForce->getNumParticles(); ii++ ){
int indexIV;
int classIndex;
double sigma, epsilon, reduction;
amoebaVdwForce->getParticleParameters( ii, indexIV, classIndex, sigma, epsilon, reduction );
sigma *= AngstromToNm;
epsilon *= CalToJoule;
amoebaVdwForce->setParticleParameters( ii, indexIV, classIndex, sigma, epsilon, reduction );
}
platformName = "Reference";
Context context(system, integrator, Platform::getPlatformByName( platformName ) );
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
const double conversion = -1.0;
const double conversion = -AngstromToNm/CalToJoule;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
forces[ii][0] *= conversion;
forces[ii][1] *= conversion;
forces[ii][2] *= conversion;
}
expectedEnergy *= CalToJoule;
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaVdwForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
......@@ -151,29 +175,386 @@ void testVdw( FILE* log ) {
ASSERT_EQUAL_TOL( expectedEnergy, state.getPotentialEnergy(), tolerance );
}
void setupAndGetForcesEnergyVdwAmmonia( const std::string& sigmaCombiningRule, const std::string& epsilonCombiningRule, double cutoff,
double boxDimension, std::vector<Vec3>& forces, double& energy, FILE* log ){
// beginning of Vdw setup
System system;
AmoebaVdwForce* amoebaVdwForce = new AmoebaVdwForce();;
int numberOfParticles = 8;
amoebaVdwForce->setSigmaCombiningRule( sigmaCombiningRule );
amoebaVdwForce->setEpsilonCombiningRule( epsilonCombiningRule );
amoebaVdwForce->setUseNeighborList( 1 );
amoebaVdwForce->setCutoff( cutoff );
if( boxDimension > 0.0 ){
Vec3 a( boxDimension, 0.0, 0.0 );
Vec3 b( 0.0, boxDimension, 0.0 );
Vec3 c( 0.0, 0.0, boxDimension );
system.setDefaultPeriodicBoxVectors( a, b, c );
amoebaVdwForce->setPBC( 1 );
} else {
amoebaVdwForce->setPBC( 0 );
}
// addParticle: ivIndex, radius, epsilon, reductionFactor
int classIndex = 0;
system.addParticle( 1.4007000e+01 );
amoebaVdwForce->addParticle( 0, classIndex, 1.8550000e-01, 4.3932000e-01, 0.0000000e+00 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( 0, classIndex, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( 0, classIndex, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( 0, classIndex, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01 );
system.addParticle( 1.4007000e+01 );
amoebaVdwForce->addParticle( 4, classIndex, 1.8550000e-01, 4.3932000e-01, 0.0000000e+00 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( 4, classIndex, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( 4, classIndex, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01 );
system.addParticle( 1.0080000e+00 );
amoebaVdwForce->addParticle( 4, classIndex, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01 );
// ParticleExclusions
std::vector< int > exclusions;
exclusions.resize(0);
exclusions.push_back( 0 );
exclusions.push_back( 1 );
exclusions.push_back( 2 );
exclusions.push_back( 3 );
amoebaVdwForce->setParticleExclusions( 0, exclusions );
exclusions.resize(0);
exclusions.push_back( 1 );
exclusions.push_back( 0 );
exclusions.push_back( 2 );
exclusions.push_back( 3 );
amoebaVdwForce->setParticleExclusions( 1, exclusions );
exclusions.resize(0);
exclusions.push_back( 2 );
exclusions.push_back( 0 );
exclusions.push_back( 1 );
exclusions.push_back( 3 );
amoebaVdwForce->setParticleExclusions( 2, exclusions );
exclusions.resize(0);
exclusions.push_back( 3 );
exclusions.push_back( 0 );
exclusions.push_back( 1 );
exclusions.push_back( 2 );
amoebaVdwForce->setParticleExclusions( 3, exclusions );
exclusions.resize(0);
exclusions.push_back( 4 );
exclusions.push_back( 5 );
exclusions.push_back( 6 );
exclusions.push_back( 7 );
amoebaVdwForce->setParticleExclusions( 4, exclusions );
exclusions.resize(0);
exclusions.push_back( 5 );
exclusions.push_back( 4 );
exclusions.push_back( 6 );
exclusions.push_back( 7 );
amoebaVdwForce->setParticleExclusions( 5, exclusions );
exclusions.resize(0);
exclusions.push_back( 6 );
exclusions.push_back( 4 );
exclusions.push_back( 5 );
exclusions.push_back( 7 );
amoebaVdwForce->setParticleExclusions( 6, exclusions );
exclusions.resize(0);
exclusions.push_back( 7 );
exclusions.push_back( 4 );
exclusions.push_back( 5 );
exclusions.push_back( 6 );
amoebaVdwForce->setParticleExclusions( 7, exclusions );
// end of Vdw setup
std::vector<Vec3> positions(numberOfParticles);
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 );
system.addForce(amoebaVdwForce);
std::string platformName;
platformName = "Reference";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName( platformName ) );
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
forces = state.getForces();
energy = state.getPotentialEnergy();
}
void compareForcesEnergy( std::string& testName, double expectedEnergy, double energy,
std::vector<Vec3>& expectedForces,
std::vector<Vec3>& forces, double tolerance, FILE* log ) {
#define AMOEBA_DEBUG
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e\n", testName.c_str(), expectedEnergy, energy );
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_MOD( expectedForces[ii], forces[ii], tolerance, testName );
}
ASSERT_EQUAL_TOL_MOD( expectedEnergy, energy, tolerance, testName );
}
// test VDW w/ sigmaRule=CubicMean and epsilonRule=HHG
void testVdwAmmoniaCubicMeanHhg( FILE* log ) {
std::string testName = "testVdwAmmoniaCubicMeanHhg";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia( "CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 4.8012258e+00;
expectedForces[0] = Vec3( 2.9265247e+02, -1.4507808e-02, -6.9562123e+00 );
expectedForces[1] = Vec3( -2.2451693e+00, 4.8143073e-01, -2.0041494e-01 );
expectedForces[2] = Vec3( -2.2440698e+00, -4.7905450e-01, -2.0125284e-01 );
expectedForces[3] = Vec3( -1.0840394e+00, -5.8531253e-04, 2.6934135e-01 );
expectedForces[4] = Vec3( -5.6305662e+01, 1.4733908e-03, -1.8083306e-01 );
expectedForces[5] = Vec3( 1.6750145e+00, -3.2448374e-01, -1.8030914e-01 );
expectedForces[6] = Vec3( -2.3412420e+02, 1.0754069e-02, 7.6287492e+00 );
expectedForces[7] = Vec3( 1.6756544e+00, 3.2497316e-01, -1.7906832e-01 );
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test VDW w/ sigmaRule=Arithmetic and epsilonRule=Arithmetic
void testVdwAmmoniaArithmeticArithmetic( FILE* log ) {
std::string testName = "testVdwAmmoniaArithmeticArithmetic";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia( "ARITHMETIC", "ARITHMETIC", cutoff, boxDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 4.2252403e+00;
expectedForces[0] = Vec3( 3.0603839e+02, -1.5550310e-02, -7.2661707e+00 );
expectedForces[1] = Vec3( -2.7801357e+00, 5.8805051e-01, -2.5907269e-01 );
expectedForces[2] = Vec3( -2.7753968e+00, -5.8440732e-01, -2.5969111e-01 );
expectedForces[3] = Vec3( -2.2496416e+00, -1.1797440e-03, 5.5501757e-01 );
expectedForces[4] = Vec3( -5.5077629e+01, 8.3417114e-04, -3.3668921e-01 );
expectedForces[5] = Vec3( 2.3752452e+00, -4.6788669e-01, -2.4907764e-01 );
expectedForces[6] = Vec3( -2.4790697e+02, 1.1419770e-02, 8.0629999e+00 );
expectedForces[7] = Vec3( 2.3761408e+00, 4.6871961e-01, -2.4731607e-01 );
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test VDW w/ sigmaRule=Geometric and epsilonRule=Geometric
void testVdwAmmoniaGeometricGeometric( FILE* log ) {
std::string testName = "testVdwAmmoniaGeometricGeometric";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia( "GEOMETRIC", "GEOMETRIC", cutoff, boxDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 2.5249914e+00;
expectedForces[0] = Vec3( 2.1169631e+02, -1.0710925e-02, -4.3728025e+00 );
expectedForces[1] = Vec3( -2.2585621e+00, 4.8409995e-01, -2.0188344e-01 );
expectedForces[2] = Vec3( -2.2551351e+00, -4.8124855e-01, -2.0246986e-01 );
expectedForces[3] = Vec3( -1.7178028e+00, -9.0851787e-04, 4.2466975e-01 );
expectedForces[4] = Vec3( -4.8302147e+01, 9.6603376e-04, -5.7972068e-01 );
expectedForces[5] = Vec3( 1.8100634e+00, -3.5214093e-01, -1.9357207e-01 );
expectedForces[6] = Vec3( -1.6078365e+02, 7.2117601e-03, 5.3180261e+00 );
expectedForces[7] = Vec3( 1.8109211e+00, 3.5273117e-01, -1.9224723e-01 );
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
void testVdwAmmoniaCubicMeanHarmonic( FILE* log ) {
std::string testName = "testVdwAmmoniaCubicMeanHarmonic";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia( "CUBIC-MEAN", "HARMONIC", cutoff, boxDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 4.1369069e+00;
expectedForces[0] = Vec3( 2.5854436e+02, -1.2779529e-02, -5.9041148e+00 );
expectedForces[1] = Vec3( -2.0832419e+00, 4.4915831e-01, -1.8266000e-01 );
expectedForces[2] = Vec3( -2.0823991e+00, -4.4699804e-01, -1.8347141e-01 );
expectedForces[3] = Vec3( -9.5914714e-01, -5.2162026e-04, 2.3873165e-01 );
expectedForces[4] = Vec3( -5.3724787e+01, 1.4838241e-03, -2.8089191e-01 );
expectedForces[5] = Vec3( 1.5074325e+00, -2.9016397e-01, -1.6385118e-01 );
expectedForces[6] = Vec3( -2.0271029e+02, 9.2367947e-03, 6.6389988e+00 );
expectedForces[7] = Vec3( 1.5080748e+00, 2.9058422e-01, -1.6274118e-01 );
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test w/ cutoff=0.25 nm; single ixn between two particles (0 and 6); force nonzero on
// particle 4 due to reduction applied to NH
// the distance between 0 and 6 is ~ 0.235 so the ixn is in the tapered region
void testVdwTaper( FILE* log ) {
std::string testName = "testVdwTaper";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 0.25;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia( "CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 3.5478444e+00;
expectedForces[0] = Vec3( 5.6710779e+02, -2.7391004e-02, -1.7867730e+01 );
expectedForces[1] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00 );
expectedForces[2] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00 );
expectedForces[3] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00 );
expectedForces[4] = Vec3( -5.1039701e+01, 2.4651903e-03, 1.6080957e+00 );
expectedForces[5] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00 );
expectedForces[6] = Vec3( -5.1606809e+02, 2.4925813e-02, 1.6259634e+01 );
expectedForces[7] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00 );
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test PBC
void testVdwPBC( FILE* log ) {
std::string testName = "testVdwPBC";
int numberOfParticles = 8;
double boxDimension = 0.6;
double cutoff = 0.25;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia( "CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 8.4385405e+00;
expectedForces[0] = Vec3( 5.1453069e+02, 4.9751912e-01, -1.2759570e+01 );
expectedForces[1] = Vec3( -2.5622586e+02, -4.6524265e+01, 2.4281465e+01 );
expectedForces[2] = Vec3( -2.7538705e+02, 5.1831690e+01, 2.7367710e+01 );
expectedForces[3] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00 );
expectedForces[4] = Vec3( 3.0883034e+02, -5.8876974e+00, -5.8286122e+01 );
expectedForces[5] = Vec3( 1.1319359e+02, -3.2047069e-01, 1.6181231e+00 );
expectedForces[6] = Vec3( -5.1606809e+02, 2.4925813e-02, 1.6259634e+01 );
expectedForces[7] = Vec3( 1.1112638e+02, 3.7829857e-01, 1.5187587e+00 );
// tolerance is higher here due to interpolation used in setting tapering coefficients;
// if tapering turned off, then absolute difference < 2.0e-05
double tolerance = 5.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaVdwForce running test..." << std::endl;
Platform::loadPluginsFromDirectory( Platform::getDefaultPluginsDirectory() );
FILE* log = NULL;
//FILE* log = stderr;
//FILE* log = fopen( "AmoebaVdwForce1.log", "w" );;
log = stderr;
testVdw( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
// tests using two ammonia molecules
// test VDW w/ sigmaRule=CubicMean and epsilonRule=HHG
testVdwAmmoniaCubicMeanHhg( log );
// test VDW w/ sigmaRule=Arithmetic and epsilonRule=Arithmetic
testVdwAmmoniaArithmeticArithmetic( log );
// test VDW w/ sigmaRule=Geometric and epsilonRule=Geometric
testVdwAmmoniaGeometricGeometric( log );
// test VDW w/ sigmaRule=CubicMean and epsilonRule=Harmonic
testVdwAmmoniaCubicMeanHarmonic( log );
// test w/ cutoff=0.25 nm; single ixn between two particles (0 and 6); force nonzero on
// particle 4 due to reduction applied to NH
// the distance between 0 and 6 is ~ 0.235 so the ixn is in the tapered region
testVdwTaper( log );
// test PBC
testVdwPBC( log );
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
//std::cout << "PASS - Test succeeded." << std::endl;
std::cout << "Done" << std::endl;
return 0;
}
wrappers/python/simtk/openmm/app/forcefield.py
View file @ 5209c1cd
......@@ -2793,6 +2793,11 @@ class AmoebaVdwGenerator:
else:
force.setCutoff(nonbondedCutoff)
# dispersion correction
if ('useDispersionCorrection' in args):
force.setUseDispersionCorrection(int(args['useDispersionCorrection']))
if (nonbondedMethod == PME):
force.setPBC(1)
force.setUseNeighborList(1)
......
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