Skip to content

GitLab

Commit 85eeb490 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Added AMOEBA PME for Reference platoform

parent bcd378a5
Show whitespace changes
Inline Side-by-side
Showing with 7225 additions and 1093 deletions
platforms/reference/src/SimTKUtilities/SimTKOpenMMRealType.h
View file @ 85eeb490
...@@ -53,6 +53,8 @@ ...@@ -53,6 +53,8 @@
#define ATAN atanf #define ATAN atanf
#define TANH tanhf #define TANH tanhf
#define FLOOR floorf
#define ATOF atoff #define ATOF atoff
#define PI_M 3.141592653589f #define PI_M 3.141592653589f
...@@ -83,6 +85,8 @@ ...@@ -83,6 +85,8 @@
#define ATAN atan #define ATAN atan
#define TANH tanh #define TANH tanh
#define FLOOR floor
#define ATOF atof #define ATOF atof
#define PI_M 3.141592653589 #define PI_M 3.141592653589
......
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
View file @ 85eeb490
...@@ -311,7 +311,6 @@ public: ...@@ -311,7 +311,6 @@ public:
void getElectrostaticPotential(const std::vector< Vec3 >& inputGrid, void getElectrostaticPotential(const std::vector< Vec3 >& inputGrid,
Context& context, std::vector< double >& outputElectrostaticPotential); Context& context, std::vector< double >& outputElectrostaticPotential);
/** /**
* Get the system multipole moments. * Get the system multipole moments.
* *
...@@ -328,8 +327,7 @@ public: ...@@ -328,8 +327,7 @@ public:
quadrupole_yx, quadrupole_yy, quadrupole_yz, quadrupole_yx, quadrupole_yy, quadrupole_yz,
quadrupole_zx, quadrupole_zy, quadrupole_zz) quadrupole_zx, quadrupole_zy, quadrupole_zz)
*/ */
void getSystemMultipoleMoments(Context& context, std::vector< double >& outputMultipoleMoments);
void getSystemMultipoleMoments(Context& context, std::vector< double >& outputMultipoleMonents);
protected: protected:
ForceImpl* createImpl(); ForceImpl* createImpl();
......
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
View file @ 85eeb490
...@@ -32,7 +32,6 @@ ...@@ -32,7 +32,6 @@
#include "AmoebaReferenceStretchBendForce.h" #include "AmoebaReferenceStretchBendForce.h"
#include "AmoebaReferenceOutOfPlaneBendForce.h" #include "AmoebaReferenceOutOfPlaneBendForce.h"
#include "AmoebaReferenceTorsionTorsionForce.h" #include "AmoebaReferenceTorsionTorsionForce.h"
#include "AmoebaReferenceMultipoleForce.h"
#include "AmoebaReferenceVdwForce.h" #include "AmoebaReferenceVdwForce.h"
#include "AmoebaReferenceWcaDispersionForce.h" #include "AmoebaReferenceWcaDispersionForce.h"
#include "AmoebaReferenceGeneralizedKirkwoodForce.h" #include "AmoebaReferenceGeneralizedKirkwoodForce.h"
...@@ -44,6 +43,8 @@ ...@@ -44,6 +43,8 @@
#include "openmm/internal/AmoebaMultipoleForceImpl.h" #include "openmm/internal/AmoebaMultipoleForceImpl.h"
#include "openmm/internal/AmoebaVdwForceImpl.h" #include "openmm/internal/AmoebaVdwForceImpl.h"
#include "openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h" #include "openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h"
#include "openmm/NonbondedForce.h"
#include "openmm/internal/NonbondedForceImpl.h"
#include <cmath> #include <cmath>
#ifdef _MSC_VER #ifdef _MSC_VER
...@@ -377,7 +378,8 @@ double ReferenceCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& contex ...@@ -377,7 +378,8 @@ double ReferenceCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& contex
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
ReferenceCalcAmoebaMultipoleForceKernel::ReferenceCalcAmoebaMultipoleForceKernel(std::string name, const Platform& platform, System& system) : ReferenceCalcAmoebaMultipoleForceKernel::ReferenceCalcAmoebaMultipoleForceKernel(std::string name, const Platform& platform, System& system) :
CalcAmoebaMultipoleForceKernel(name, platform), system(system) { CalcAmoebaMultipoleForceKernel(name, platform), system(system), numMultipoles(0), mutualInducedMaxIterations(60), mutualInducedTargetEpsilon(1.0e-03),
usePme(false),alphaEwald(0.0), cutoffDistance(1.0) {
} }
...@@ -448,21 +450,44 @@ void ReferenceCalcAmoebaMultipoleForceKernel::initialize(const System& system, c ...@@ -448,21 +450,44 @@ void ReferenceCalcAmoebaMultipoleForceKernel::initialize(const System& system, c
} }
polarizationType = force.getPolarizationType();
if( polarizationType == AmoebaMultipoleForce::Mutual ){
mutualInducedMaxIterations = force.getMutualInducedMaxIterations(); mutualInducedMaxIterations = force.getMutualInducedMaxIterations();
mutualInducedTargetEpsilon = force.getMutualInducedTargetEpsilon(); mutualInducedTargetEpsilon = force.getMutualInducedTargetEpsilon();
nonbondedMethod = static_cast<int>(force.getNonbondedMethod());
if( nonbondedMethod != 0 && nonbondedMethod != 1 ){
throw OpenMMException("AmoebaMultipoleForce nonbonded method not recognized.\n");
} }
polarizationType = force.getPolarizationType();
// PME
nonbondedMethod = force.getNonbondedMethod();
if( nonbondedMethod == AmoebaMultipoleForce::PME ){
usePme = true;
alphaEwald = force.getAEwald();
cutoffDistance = force.getCutoffDistance();
force.getPmeGridDimensions(pmeGridDimension);
if (pmeGridDimension[0] == 0 || alphaEwald == 0.0) {
NonbondedForce nb;
nb.setEwaldErrorTolerance(force.getEwaldErrorTolerance());
nb.setCutoffDistance(force.getCutoffDistance());
int gridSizeX, gridSizeY, gridSizeZ;
NonbondedForceImpl::calcPMEParameters(system, nb, alphaEwald, gridSizeX, gridSizeY, gridSizeZ);
pmeGridDimension[0] = gridSizeX;
pmeGridDimension[1] = gridSizeY;
pmeGridDimension[2] = gridSizeZ;
}
} else {
usePme = false;
}
return;
} }
double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) { AmoebaReferenceMultipoleForce* ReferenceCalcAmoebaMultipoleForceKernel::setupAmoebaReferenceMultipoleForce(ContextImpl& context )
{
vector<RealVec>& posData = extractPositions(context); // amoebaReferenceMultipoleForce is set to AmoebaReferenceGeneralizedKirkwoodForce if AmoebaGeneralizedKirkwoodForce is present
vector<RealVec>& forceData = extractForces(context); // amoebaReferenceMultipoleForce is set to AmoebaReferencePmeMultipoleForce if 'usePme' is set
// amoebaReferenceMultipoleForce is set to AmoebaReferenceMultipoleForce otherwise
// check if AmoebaGeneralizedKirkwoodForce is present
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel* gkKernel = NULL; ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel* gkKernel = NULL;
for (unsigned int ii = 0; ii < context.getForceImpls().size() && gkKernel == NULL; ii++) { for (unsigned int ii = 0; ii < context.getForceImpls().size() && gkKernel == NULL; ii++) {
...@@ -500,29 +525,55 @@ double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bo ...@@ -500,29 +525,55 @@ double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bo
// calculate Grycuk Born radii // calculate Grycuk Born radii
vector<RealVec>& posData = extractPositions(context);
amoebaReferenceGeneralizedKirkwoodForce->calculateGrycukBornRadii( posData ); amoebaReferenceGeneralizedKirkwoodForce->calculateGrycukBornRadii( posData );
amoebaReferenceMultipoleForce = new AmoebaReferenceGeneralizedKirkwoodMultipoleForce( amoebaReferenceGeneralizedKirkwoodForce ); amoebaReferenceMultipoleForce = new AmoebaReferenceGeneralizedKirkwoodMultipoleForce( amoebaReferenceGeneralizedKirkwoodForce );
} else if( usePme ) {
AmoebaReferencePmeMultipoleForce* amoebaReferencePmeMultipoleForce = new AmoebaReferencePmeMultipoleForce( );
amoebaReferencePmeMultipoleForce->setAlphaEwald( alphaEwald );
amoebaReferencePmeMultipoleForce->setCutoffDistance( cutoffDistance );
amoebaReferencePmeMultipoleForce->setPmeGridDimensions( pmeGridDimension );
RealVec& box = extractBoxSize(context);
double minAllowedSize = 1.999999*cutoffDistance;
if (box[0] < minAllowedSize || box[1] < minAllowedSize || box[2] < minAllowedSize){
throw OpenMMException("The periodic box size has decreased to less than twice the nonbonded cutoff.");
}
amoebaReferencePmeMultipoleForce->setPeriodicBoxSize(box);
amoebaReferenceMultipoleForce = static_cast<AmoebaReferenceMultipoleForce*>(amoebaReferencePmeMultipoleForce);
} else { } else {
amoebaReferenceMultipoleForce = new AmoebaReferenceMultipoleForce( AmoebaReferenceMultipoleForce::NoCutoff ); amoebaReferenceMultipoleForce = new AmoebaReferenceMultipoleForce( AmoebaReferenceMultipoleForce::NoCutoff );
} }
// set polarization type
if( polarizationType == AmoebaMultipoleForce::Mutual ){
amoebaReferenceMultipoleForce->setPolarizationType( AmoebaReferenceMultipoleForce::Mutual );
amoebaReferenceMultipoleForce->setMutualInducedDipoleTargetEpsilon( mutualInducedTargetEpsilon ); amoebaReferenceMultipoleForce->setMutualInducedDipoleTargetEpsilon( mutualInducedTargetEpsilon );
amoebaReferenceMultipoleForce->setMaximumMutualInducedDipoleIterations( mutualInducedMaxIterations ); amoebaReferenceMultipoleForce->setMaximumMutualInducedDipoleIterations( mutualInducedMaxIterations );
AmoebaReferenceMultipoleForce::PolarizationType refPolarizationType;
if( polarizationType == AmoebaMultipoleForce::Mutual ){
refPolarizationType = AmoebaReferenceMultipoleForce::Mutual;
} else if( polarizationType == AmoebaMultipoleForce::Direct ){ } else if( polarizationType == AmoebaMultipoleForce::Direct ){
refPolarizationType = AmoebaReferenceMultipoleForce::Direct; amoebaReferenceMultipoleForce->setPolarizationType( AmoebaReferenceMultipoleForce::Direct );
} else { } else {
throw OpenMMException("Polarization type not recognzied." ); throw OpenMMException("Polarization type not recognzied." );
} }
return amoebaReferenceMultipoleForce;
}
double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
AmoebaReferenceMultipoleForce* amoebaReferenceMultipoleForce = setupAmoebaReferenceMultipoleForce( context );
vector<RealVec>& posData = extractPositions(context);
vector<RealVec>& forceData = extractForces(context);
RealOpenMM energy = amoebaReferenceMultipoleForce->calculateForceAndEnergy( posData, charges, dipoles, quadrupoles, tholes, RealOpenMM energy = amoebaReferenceMultipoleForce->calculateForceAndEnergy( posData, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes, dampingFactors, polarity, axisTypes,
multipoleAtomZs, multipoleAtomXs, multipoleAtomYs, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
multipoleAtomCovalentInfo, refPolarizationType, forceData); multipoleAtomCovalentInfo, forceData);
delete amoebaReferenceMultipoleForce; delete amoebaReferenceMultipoleForce;
...@@ -531,10 +582,48 @@ double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bo ...@@ -531,10 +582,48 @@ double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bo
void ReferenceCalcAmoebaMultipoleForceKernel::getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid, void ReferenceCalcAmoebaMultipoleForceKernel::getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
std::vector< double >& outputElectrostaticPotential ){ std::vector< double >& outputElectrostaticPotential ){
AmoebaReferenceMultipoleForce* amoebaReferenceMultipoleForce = setupAmoebaReferenceMultipoleForce( context );
vector<RealVec>& posData = extractPositions(context);
vector<RealVec> grid( inputGrid.size() );
vector<RealOpenMM> potential( inputGrid.size() );
for( unsigned int ii = 0; ii < inputGrid.size(); ii++ ){
grid[ii] = inputGrid[ii];
}
amoebaReferenceMultipoleForce->calculateElectrostaticPotential( posData, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes,
multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
multipoleAtomCovalentInfo, grid, potential );
outputElectrostaticPotential.resize( inputGrid.size() );
for( unsigned int ii = 0; ii < inputGrid.size(); ii++ ){
outputElectrostaticPotential[ii] = potential[ii];
}
delete amoebaReferenceMultipoleForce;
return; return;
} }
void ReferenceCalcAmoebaMultipoleForceKernel::getSystemMultipoleMoments(ContextImpl& context, std::vector< double >& outputMultipoleMonents){ void ReferenceCalcAmoebaMultipoleForceKernel::getSystemMultipoleMoments(ContextImpl& context, std::vector< double >& outputMultipoleMoments){
// retrieve masses
System& system = context.getSystem();
vector<RealOpenMM> masses;
for (int i = 0; i < system.getNumParticles(); ++i) {
masses.push_back( static_cast<RealOpenMM>(system.getParticleMass(i)) );
}
AmoebaReferenceMultipoleForce* amoebaReferenceMultipoleForce = setupAmoebaReferenceMultipoleForce( context );
vector<RealVec>& posData = extractPositions(context);
amoebaReferenceMultipoleForce->calculateAmoebaSystemMultipoleMoments( masses, posData, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes,
multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
multipoleAtomCovalentInfo, outputMultipoleMoments );
delete amoebaReferenceMultipoleForce;
return; return;
} }
...@@ -654,7 +743,6 @@ ReferenceCalcAmoebaVdwForceKernel::ReferenceCalcAmoebaVdwForceKernel(std::string ...@@ -654,7 +743,6 @@ ReferenceCalcAmoebaVdwForceKernel::ReferenceCalcAmoebaVdwForceKernel(std::string
usePBC = 0; usePBC = 0;
cutoff = 1.0e+10; cutoff = 1.0e+10;
neighborList = NULL; neighborList = NULL;
} }
ReferenceCalcAmoebaVdwForceKernel::~ReferenceCalcAmoebaVdwForceKernel() { ReferenceCalcAmoebaVdwForceKernel::~ReferenceCalcAmoebaVdwForceKernel() {
......
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
View file @ 85eeb490
...@@ -29,7 +29,8 @@ ...@@ -29,7 +29,8 @@
#include "openmm/System.h" #include "openmm/System.h"
#include "openmm/amoebaKernels.h" #include "openmm/amoebaKernels.h"
//#include "openmm/AmoebaMultipoleForce.h" #include "openmm/AmoebaMultipoleForce.h"
#include "AmoebaReferenceMultipoleForce.h"
#include "SimTKReference/ReferenceNeighborList.h" #include "SimTKReference/ReferenceNeighborList.h"
#include "SimTKUtilities/SimTKOpenMMRealType.h" #include "SimTKUtilities/SimTKOpenMMRealType.h"
...@@ -306,6 +307,14 @@ public: ...@@ -306,6 +307,14 @@ public:
* @param force the AmoebaMultipoleForce this kernel will be used for * @param force the AmoebaMultipoleForce this kernel will be used for
*/ */
void initialize(const System& system, const AmoebaMultipoleForce& force); void initialize(const System& system, const AmoebaMultipoleForce& force);
/**
* Setup for AmoebaReferenceMultipoleForce instance.
*
* @param context the current context
*
* @return pointer to initialized instance of AmoebaReferenceMultipoleForce
*/
AmoebaReferenceMultipoleForce* setupAmoebaReferenceMultipoleForce(ContextImpl& context );
/** /**
* Execute the kernel to calculate the forces and/or energy. * Execute the kernel to calculate the forces and/or energy.
* *
...@@ -316,9 +325,9 @@ public: ...@@ -316,9 +325,9 @@ public:
*/ */
double execute(ContextImpl& context, bool includeForces, bool includeEnergy); double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/** /**
* Execute the kernel to calculate the electrostatic potential * Calculate the electrostatic potential given vector of grid coordinates.
* *
* @param context the context in which to execute this kernel * @param context context
* @param inputGrid input grid coordinates * @param inputGrid input grid coordinates
* @param outputElectrostaticPotential output potential * @param outputElectrostaticPotential output potential
*/ */
...@@ -326,19 +335,22 @@ public: ...@@ -326,19 +335,22 @@ public:
std::vector< double >& outputElectrostaticPotential ); std::vector< double >& outputElectrostaticPotential );
/** /**
* Get the system multipole moments * Get the system multipole moments.
* *
* @param context context * @param context context
* @param outputMultipoleMonents (charge, * @param outputMultipoleMonents vector of multipole moments:
(charge,
dipole_x, dipole_y, dipole_z, dipole_x, dipole_y, dipole_z,
quadrupole_xx, quadrupole_xy, quadrupole_xz, quadrupole_xx, quadrupole_xy, quadrupole_xz,
quadrupole_yx, quadrupole_yy, quadrupole_yz, quadrupole_yx, quadrupole_yy, quadrupole_yz,
quadrupole_zx, quadrupole_zy, quadrupole_zz ) quadrupole_zx, quadrupole_zy, quadrupole_zz )
*/ */
void getSystemMultipoleMoments(ContextImpl& context, std::vector< double >& outputMultipoleMonents); void getSystemMultipoleMoments(ContextImpl& context, std::vector< double >& outputMultipoleMoments);
private: private:
int numMultipoles; int numMultipoles;
AmoebaMultipoleForce::NonbondedMethod nonbondedMethod;
AmoebaMultipoleForce::PolarizationType polarizationType; AmoebaMultipoleForce::PolarizationType polarizationType;
std::vector<RealOpenMM> charges; std::vector<RealOpenMM> charges;
std::vector<RealOpenMM> dipoles; std::vector<RealOpenMM> dipoles;
...@@ -352,11 +364,14 @@ private: ...@@ -352,11 +364,14 @@ private:
std::vector<int> multipoleAtomYs; std::vector<int> multipoleAtomYs;
std::vector< std::vector< std::vector<int> > > multipoleAtomCovalentInfo; std::vector< std::vector< std::vector<int> > > multipoleAtomCovalentInfo;
//int iterativeMethod;
int nonbondedMethod;
int mutualInducedMaxIterations; int mutualInducedMaxIterations;
RealOpenMM mutualInducedTargetEpsilon; RealOpenMM mutualInducedTargetEpsilon;
bool usePme;
RealOpenMM alphaEwald;
RealOpenMM cutoffDistance;
std::vector<int> pmeGridDimension;
System& system; System& system;
}; };
...@@ -465,21 +480,21 @@ public: ...@@ -465,21 +480,21 @@ public:
double execute(ContextImpl& context, bool includeForces, bool includeEnergy); double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/** /**
* Get include-cavity term flag * Get the 'include cavity term' flag.
* *
* @return includeCavityTerm * @return includeCavityTerm
*/ */
int getIncludeCavityTerm( void ) const; int getIncludeCavityTerm( void ) const;
/** /**
* Get number of particles * Get the number of particles.
* *
* @return number of particles * @return number of particles
*/ */
int getNumParticles( void ) const; int getNumParticles( void ) const;
/** /**
* Get directPolarization flag * Get Direct Polarization flag.
* *
* @return directPolarization * @return directPolarization
* *
...@@ -487,7 +502,7 @@ public: ...@@ -487,7 +502,7 @@ public:
int getDirectPolarization( void ) const; int getDirectPolarization( void ) const;
/** /**
* Get solute dielectric * Get the solute dielectric.
* *
* @return soluteDielectric * @return soluteDielectric
* *
...@@ -495,7 +510,7 @@ public: ...@@ -495,7 +510,7 @@ public:
RealOpenMM getSoluteDielectric( void ) const; RealOpenMM getSoluteDielectric( void ) const;
/** /**
* Get solvent dielectric * Get the solvent dielectric.
* *
* @return solventDielectric * @return solventDielectric
* *
...@@ -503,7 +518,7 @@ public: ...@@ -503,7 +518,7 @@ public:
RealOpenMM getSolventDielectric( void ) const; RealOpenMM getSolventDielectric( void ) const;
/** /**
* Get dielectric offset * Get the dielectric offset.
* *
* @return dielectricOffset * @return dielectricOffset
* *
...@@ -511,7 +526,7 @@ public: ...@@ -511,7 +526,7 @@ public:
RealOpenMM getDielectricOffset( void ) const; RealOpenMM getDielectricOffset( void ) const;
/** /**
* Get probeRadius * Get the probe radius.
* *
* @return probeRadius * @return probeRadius
* *
...@@ -519,7 +534,7 @@ public: ...@@ -519,7 +534,7 @@ public:
RealOpenMM getProbeRadius( void ) const; RealOpenMM getProbeRadius( void ) const;
/** /**
* Get surfaceAreaFactor * Get the surface area factor.
* *
* @return surfaceAreaFactor * @return surfaceAreaFactor
* *
...@@ -527,7 +542,7 @@ public: ...@@ -527,7 +542,7 @@ public:
RealOpenMM getSurfaceAreaFactor( void ) const; RealOpenMM getSurfaceAreaFactor( void ) const;
/** /**
* Get atomic radii * Get the vector of particle radii.
* *
* @param atomicRadii vector of atomic radii * @param atomicRadii vector of atomic radii
* *
...@@ -535,7 +550,7 @@ public: ...@@ -535,7 +550,7 @@ public:
void getAtomicRadii( std::vector<RealOpenMM>& atomicRadii ) const; void getAtomicRadii( std::vector<RealOpenMM>& atomicRadii ) const;
/** /**
* Get scale factors * Get the vector of scale factors.
* *
* @param scaleFactors vector of scale factors * @param scaleFactors vector of scale factors
* *
...@@ -543,7 +558,7 @@ public: ...@@ -543,7 +558,7 @@ public:
void getScaleFactors( std::vector<RealOpenMM>& scaleFactors ) const; void getScaleFactors( std::vector<RealOpenMM>& scaleFactors ) const;
/** /**
* Get charges * Get the vector of charges.
* *
* @param charges vector of charges * @param charges vector of charges
* *
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ 85eeb490
This source diff could not be displayed because it is too large. You can view the blob instead.
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
View file @ 85eeb490
/* Portions copyright (c) 2006 Stanford University and Simbios. /* Portions copyright (c) 2006 Stanford University and Simbios.
* Contributors: Pande Group * Contributors: Pande Group
* *
...@@ -29,15 +28,280 @@ ...@@ -29,15 +28,280 @@
#include "openmm/AmoebaMultipoleForce.h" #include "openmm/AmoebaMultipoleForce.h"
#include "AmoebaReferenceGeneralizedKirkwoodForce.h" #include "AmoebaReferenceGeneralizedKirkwoodForce.h"
#include <map> #include <map>
#include "fftpack.h"
#include <complex>
typedef std::map< unsigned int, RealOpenMM> MapIntRealOpenMM; typedef std::map< unsigned int, RealOpenMM> MapIntRealOpenMM;
typedef MapIntRealOpenMM::iterator MapIntRealOpenMMI; typedef MapIntRealOpenMM::iterator MapIntRealOpenMMI;
typedef MapIntRealOpenMM::const_iterator MapIntRealOpenMMCI; typedef MapIntRealOpenMM::const_iterator MapIntRealOpenMMCI;
/**
* 2-dimensional int vector
*/
class int2 {
public:
/**
* Create a int2 whose elements are all 0.
*/
int2() {
data[0] = data[1] = 0;
}
/**
* Create a int2 with specified x, y components.
*/
int2(int x, int y) {
data[0] = x;
data[1] = y;
}
int operator[](int index) const {
assert(index >= 0 && index < 2);
return data[index];
}
int& operator[](int index) {
assert(index >= 0 && index < 2);
return data[index];
}
// Arithmetic operators
// unary plus
int2 operator+() const {
return int2(*this);
}
// plus
int2 operator+(const int2& rhs) const {
const int2& lhs = *this;
return int2(lhs[0] + rhs[0], lhs[1] + rhs[1]);
}
int2& operator+=(const int2& rhs) {
data[0] += rhs[0];
data[1] += rhs[1];
return *this;
}
int2& operator-=(const int2& rhs) {
data[0] -= rhs[0];
data[1] -= rhs[1];
return *this;
}
private:
int data[2];
};
/**
* 3-dimensional int vector
*/
class IntVec {
public:
/**
* Create a IntVec whose elements are all 0.
*/
IntVec() {
data[0] = data[1] = data[2] = 0;
}
/**
* Create a IntVec with specified x, y, z, w components.
*/
IntVec(int x, int y, int z) {
data[0] = x;
data[1] = y;
data[2] = z;
}
int operator[](int index) const {
assert(index >= 0 && index < 3);
return data[index];
}
int& operator[](int index) {
assert(index >= 0 && index < 3);
return data[index];
}
// Arithmetic operators
// unary plus
IntVec operator+() const {
return IntVec(*this);
}
// plus
IntVec operator+(const IntVec& rhs) const {
const IntVec& lhs = *this;
return IntVec(lhs[0] + rhs[0], lhs[1] + rhs[1], lhs[2] + rhs[2] );
}
IntVec& operator+=(const IntVec& rhs) {
data[0] += rhs[0];
data[1] += rhs[1];
data[2] += rhs[2];
return *this;
}
IntVec& operator-=(const IntVec& rhs) {
data[0] -= rhs[0];
data[1] -= rhs[1];
data[2] -= rhs[2];
return *this;
}
private:
int data[3];
};
/**
* 4-dimensional RealOpenMM vector
*/
class RealOpenMM4 {
public:
/**
* Create a RealOpenMM4 whose elements are all 0.
*/
RealOpenMM4() {
data[0] = data[1] = data[2] = data[3] = 0.0;
}
/**
* Create a RealOpenMM4 with specified x, y, z, w components.
*/
RealOpenMM4(RealOpenMM x, RealOpenMM y, RealOpenMM z, RealOpenMM w) {
data[0] = x;
data[1] = y;
data[2] = z;
data[3] = w;
}
RealOpenMM operator[](int index) const {
assert(index >= 0 && index < 4);
return data[index];
}
RealOpenMM& operator[](int index) {
assert(index >= 0 && index < 4);
return data[index];
}
// Arithmetic operators
// unary plus
RealOpenMM4 operator+() const {
return RealOpenMM4(*this);
}
// plus
RealOpenMM4 operator+(const RealOpenMM4& rhs) const {
const RealOpenMM4& lhs = *this;
return RealOpenMM4(lhs[0] + rhs[0], lhs[1] + rhs[1], lhs[2] + rhs[2],lhs[3] + rhs[3]);
}
RealOpenMM4& operator+=(const RealOpenMM4& rhs) {
data[0] += rhs[0];
data[1] += rhs[1];
data[2] += rhs[2];
data[3] += rhs[3];
return *this;
}
RealOpenMM4& operator-=(const RealOpenMM4& rhs) {
data[0] -= rhs[0];
data[1] -= rhs[1];
data[2] -= rhs[2];
data[3] -= rhs[3];
return *this;
}
private:
RealOpenMM data[4];
};
using namespace OpenMM; using namespace OpenMM;
class AmoebaReferenceMultipoleForce { class AmoebaReferenceMultipoleForce {
/**
* AmoebaReferenceMultipoleForce is base class for MultipoleForce calculations
* AmoebaReferenceGeneralizedKirkwoodMultipoleForce is derived class for Generalized Kirkwood calculations
* AmoebaReferencePmeMultipoleForce is derived class for PME calculations
*
* Below is a outline of the sequence of methods called to evaluate the force and energy
* for each scenario: Generalized Kirkwood (GK) and PME.
*
* If 'virtual' appears before the method name, the method is overridden in one or more of the derived classes.
*
* calculateForceAndEnergy() calculate forces and energy
*
* setup() rotate molecular multipole moments to lab frame
* setup scaling maps and calculate induced dipoles (see calculateInducedDipoles below)
*
* virtual calculateElectrostatic() calculate forces and torques
*
* GK case includes the following calls:
*
* AmoebaReferenceMultipoleForce::calculateElectrostatic()
* loop over particle pairs: calculateElectrostaticPairIxn()
*
* TINKER's egk1a: calculateKirkwoodPairIxn()
*
* SASA force and energy: calculateCavityTermEnergyAndForces()
*
* TINKER's born1 (Born chain rule term): loop over particle pairs: calculateGrycukChainRulePairIxn()
*
* TINKER's ediff1: loop over particle pairs: calculateKirkwoodEDiffPairIxn()
*
* PME case includes the following calls:
*
* reciprocal [computeReciprocalSpaceInducedDipoleForceAndEnergy(),
* computeReciprocalSpaceFixedMultipoleForceAndEnergy]
*
* direct space calculations [calculatePmeDirectElectrostaticPairIxn()]
*
* self-energy [calculatePmeSelfEnergy()]
*
* torques [calculatePmeSelfTorque()]
*
* mapTorqueToForce() map torques to forces
*
* setup()
* loadParticleData() load particle data (polarity, multipole moments, Thole factors, ...)
* checkChiral() if needed, invert multipole moments at chiral centers
* applyRotationMatrix() rotate molecular multipole moments to lab frame
* setupScaleMaps() setup scaling maps
* calculateInducedDipoles() calculate induced dipoles
*
*
* virtual calculateInducedDipoles() calculate induced dipoles:
* field at each site due to fixed multipoles first calculated
* if polarization type == Direct,
* initial induced dipoles are calculated, but are not converged.
* if polarization type == Mutual, then loop until
* induce dipoles converge.
* For GK, include gkField in setup
* For PME, base class method is used
*
*
* virtual zeroFixedMultipoleFields() zero fixed multipole vectors; for GK includes zeroing of gkField vector
*
* virtual calculateFixedMultipoleField() calculate fixed multipole field -- particle pair loop
* gkField also calculated for GK
* for PME, reciprocal, direct space (particle pair loop) and self terms calculated
*
*
* virtual calculateFixedMultipoleFieldPairIxn() pair ixn for fixed multipole
* gkField also calculated for GK
* for PME, direct space ixn calculated here
*
* virtual initializeInducedDipoles() initialize induced dipoles; for PME, calculateReciprocalSpaceInducedDipoleField()
* called in case polarization type == Direct
*
* convergeInduceDipoles() loop until induced dipoles converge
*
* updateInducedDipoleFields() update fields at each site due other induced dipoles
*
* virtual calculateInducedDipoleFields() calculate induced dipole field at each site by looping over particle pairs
* for PME includes reciprocal space calculation calculateReciprocalSpaceInducedDipoleField(),
* direct space calculateDirectInducedDipolePairIxns() and self terms
*
* virtual calculateInducedDipolePairIxns() field at particle i due particle j's induced dipole and vice versa; for GK includes GK field
*/
public: public:
/** /**
...@@ -49,18 +313,13 @@ public: ...@@ -49,18 +313,13 @@ public:
* No cutoff is applied to the interactions. The full set of N^2 interactions is computed exactly. * No cutoff is applied to the interactions. The full set of N^2 interactions is computed exactly.
* This necessarily means that periodic boundary conditions cannot be used. This is the default. * This necessarily means that periodic boundary conditions cannot be used. This is the default.
*/ */
NoCutoff = 0, NoCutoff = 0,
/** /**
* Interactions beyond the cutoff distance are ignored. * Periodic boundary conditions are used, and Particle-Mesh Ewald (PME) summation is used to compute the interaction of each particle
*/ * with all periodic copies of every other particle.
CutoffNonPeriodic = 1,
/**
* Periodic boundary conditions are used, so that each particle interacts only with the nearest periodic copy of
* each other particle. Interactions beyond the cutoff distance are ignored.
*/ */
CutoffPeriodic = 2 PME = 1
}; };
enum PolarizationType { enum PolarizationType {
...@@ -96,21 +355,35 @@ public: ...@@ -96,21 +355,35 @@ public:
virtual ~AmoebaReferenceMultipoleForce( ){}; virtual ~AmoebaReferenceMultipoleForce( ){};
/** /**
* Get nonbonded method * Get nonbonded method.
* *
* @return nonbonded method * @return nonbonded method
*/ */
NonbondedMethod getNonbondedMethod( void ) const; NonbondedMethod getNonbondedMethod( void ) const;
/** /**
* Set nonbonded method * Set nonbonded method.
* *
* @param nonbondedMethod nonbonded method * @param nonbondedMethod nonbonded method
*/ */
void setNonbondedMethod( NonbondedMethod nonbondedMethod ); void setNonbondedMethod( NonbondedMethod nonbondedMethod );
/** /**
* Get flag indicating if mutual induced dipoles are converged * Get polarization type.
*
* @return polarization type
*/
PolarizationType getPolarizationType( void ) const;
/**
* Set polarization type.
*
* @param polarizationType polarization type
*/
void setPolarizationType( PolarizationType polarizationType );
/**
* Get flag indicating if mutual induced dipoles are converged.
* *
* @return nonzero if converged * @return nonzero if converged
* *
...@@ -118,7 +391,7 @@ public: ...@@ -118,7 +391,7 @@ public:
int getMutualInducedDipoleConverged( void ) const; int getMutualInducedDipoleConverged( void ) const;
/** /**
* Get number of iterations used in computing mutual induced dipoles * Get the number of iterations used in computing mutual induced dipoles.
* *
* @return number of iterations * @return number of iterations
* *
...@@ -126,7 +399,7 @@ public: ...@@ -126,7 +399,7 @@ public:
int getMutualInducedDipoleIterations( void ) const; int getMutualInducedDipoleIterations( void ) const;
/** /**
* Get the final epsilon for mutual induced dipoles * Get the final epsilon for mutual induced dipoles.
* *
* @return epsilon * @return epsilon
* *
...@@ -134,7 +407,7 @@ public: ...@@ -134,7 +407,7 @@ public:
RealOpenMM getMutualInducedDipoleEpsilon( void ) const; RealOpenMM getMutualInducedDipoleEpsilon( void ) const;
/** /**
* Set the target epsilon for converging mutual induced dipoles * Set the target epsilon for converging mutual induced dipoles.
* *
* @param targetEpsilon target epsilon for converging mutual induced dipoles * @param targetEpsilon target epsilon for converging mutual induced dipoles
* *
...@@ -142,7 +415,7 @@ public: ...@@ -142,7 +415,7 @@ public:
void setMutualInducedDipoleTargetEpsilon( RealOpenMM targetEpsilon ); void setMutualInducedDipoleTargetEpsilon( RealOpenMM targetEpsilon );
/** /**
* Get the target epsilon for converging mutual induced dipoles * Get the target epsilon for converging mutual induced dipoles.
* *
* @return target epsilon for converging mutual induced dipoles * @return target epsilon for converging mutual induced dipoles
* *
...@@ -150,7 +423,7 @@ public: ...@@ -150,7 +423,7 @@ public:
RealOpenMM getMutualInducedDipoleTargetEpsilon( void ) const; RealOpenMM getMutualInducedDipoleTargetEpsilon( void ) const;
/** /**
* Set the maximum number of iterations to be executed in converging mutual induced dipoles * Set the maximum number of iterations to be executed in converging mutual induced dipoles.
* *
* @param maximumMutualInducedDipoleIterations maximum number of iterations to be executed in converging mutual induced dipoles * @param maximumMutualInducedDipoleIterations maximum number of iterations to be executed in converging mutual induced dipoles
* *
...@@ -158,7 +431,7 @@ public: ...@@ -158,7 +431,7 @@ public:
void setMaximumMutualInducedDipoleIterations( int maximumMutualInducedDipoleIterations ); void setMaximumMutualInducedDipoleIterations( int maximumMutualInducedDipoleIterations );
/** /**
* Get the maximum number of iterations to be executed in converging mutual induced dipoles * Get the maximum number of iterations to be executed in converging mutual induced dipoles.
* *
* @return maximum number of iterations to be executed in converging mutual induced dipoles * @return maximum number of iterations to be executed in converging mutual induced dipoles
* *
...@@ -166,10 +439,20 @@ public: ...@@ -166,10 +439,20 @@ public:
int getMaximumMutualInducedDipoleIterations( void ) const; int getMaximumMutualInducedDipoleIterations( void ) const;
/** /**
* Calculate force and energy * Calculate force and energy.
* *
* @param numParticles number of particles
* @param particlePositions Cartesian coordinates of particles * @param particlePositions Cartesian coordinates of particles
* @param charges scalar charges for each particle
* @param dipoles molecular frame dipoles for each particle
* @param quadrupoles molecular frame quadrupoles for each particle
* @param tholes Thole factors for each particle
* @param dampingFactors damping factors for each particle
* @param polarity polarity for each particle
* @param axisTypes axis type (Z-then-X, ... ) for each particle
* @param multipoleAtomZs indicies of particle specifying the molecular frame z-axis for each particle
* @param multipoleAtomXs indicies of particle specifying the molecular frame x-axis for each particle
* @param multipoleAtomYs indicies of particle specifying the molecular frame y-axis for each particle
* @param multipoleAtomCovalentInfo covalent info needed to set scaling factors
* @param forces add forces to this vector * @param forces add forces to this vector
* *
* @return energy * @return energy
...@@ -186,9 +469,74 @@ public: ...@@ -186,9 +469,74 @@ public:
const std::vector<int>& multipoleAtomXs, const std::vector<int>& multipoleAtomXs,
const std::vector<int>& multipoleAtomYs, const std::vector<int>& multipoleAtomYs,
const std::vector< std::vector< std::vector<int> > >& multipoleAtomCovalentInfo, const std::vector< std::vector< std::vector<int> > >& multipoleAtomCovalentInfo,
AmoebaReferenceMultipoleForce::PolarizationType polarizationType,
std::vector<OpenMM::RealVec>& forces ); std::vector<OpenMM::RealVec>& forces );
/**
* Calculate system multipole moments.
*
* @param masses particle masses
* @param particlePositions Cartesian coordinates of particles
* @param charges scalar charges for each particle
* @param dipoles molecular frame dipoles for each particle
* @param quadrupoles molecular frame quadrupoles for each particle
* @param tholes Thole factors for each particle
* @param dampingFactors dampling factors for each particle
* @param polarity polarity for each particle
* @param axisTypes axis type (Z-then-X, ... ) for each particle
* @param multipoleAtomZs indicies of particle specifying the molecular frame z-axis for each particle
* @param multipoleAtomXs indicies of particle specifying the molecular frame x-axis for each particle
* @param multipoleAtomYs indicies of particle specifying the molecular frame y-axis for each particle
* @param multipoleAtomCovalentInfo covalent info needed to set scaling factors
* @param outputMultipoleMoments output multipole moments
*/
void calculateAmoebaSystemMultipoleMoments( const std::vector<RealOpenMM>& masses,
const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<RealOpenMM>& charges,
const std::vector<RealOpenMM>& dipoles,
const std::vector<RealOpenMM>& quadrupoles,
const std::vector<RealOpenMM>& tholes,
const std::vector<RealOpenMM>& dampingFactors,
const std::vector<RealOpenMM>& polarity,
const std::vector<int>& axisTypes,
const std::vector<int>& multipoleAtomZs,
const std::vector<int>& multipoleAtomXs,
const std::vector<int>& multipoleAtomYs,
const std::vector< std::vector< std::vector<int> > >& multipoleAtomCovalentInfo,
std::vector<RealOpenMM>& outputMultipoleMoments);
/**
* Calculate electrostatic potential at a set of grid points.
*
* @param particlePositions Cartesian coordinates of particles
* @param charges scalar charges for each particle
* @param dipoles molecular frame dipoles for each particle
* @param quadrupoles molecular frame quadrupoles for each particle
* @param tholes Thole factors for each particle
* @param dampingFactors dampling factors for each particle
* @param polarity polarity for each particle
* @param axisTypes axis type (Z-then-X, ... ) for each particle
* @param multipoleAtomZs indicies of particle specifying the molecular frame z-axis for each particle
* @param multipoleAtomXs indicies of particle specifying the molecular frame x-axis for each particle
* @param multipoleAtomYs indicies of particle specifying the molecular frame y-axis for each particle
* @param multipoleAtomCovalentInfo covalent info needed to set scaling factors
* @param input grid input grid points to compute potential
* @param outputPotential output electrostatic potential
*/
void calculateElectrostaticPotential( const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<RealOpenMM>& charges,
const std::vector<RealOpenMM>& dipoles,
const std::vector<RealOpenMM>& quadrupoles,
const std::vector<RealOpenMM>& tholes,
const std::vector<RealOpenMM>& dampingFactors,
const std::vector<RealOpenMM>& polarity,
const std::vector<int>& axisTypes,
const std::vector<int>& multipoleAtomZs,
const std::vector<int>& multipoleAtomXs,
const std::vector<int>& multipoleAtomYs,
const std::vector< std::vector< std::vector<int> > >& multipoleAtomCovalentInfo,
const std::vector<RealVec>& inputGrid,
std::vector<RealOpenMM>& outputPotential );
protected: protected:
enum MultipoleParticleDataEnum { PARTICLE_POSITION, PARTICLE_CHARGE, PARTICLE_DIPOLE, PARTICLE_QUADRUPOLE, enum MultipoleParticleDataEnum { PARTICLE_POSITION, PARTICLE_CHARGE, PARTICLE_DIPOLE, PARTICLE_QUADRUPOLE,
...@@ -215,10 +563,9 @@ protected: ...@@ -215,10 +563,9 @@ protected:
/* /*
* Helper class used in calculating induced dipoles * Helper class used in calculating induced dipoles
*/ */
class UpdateInducedDipoleField { struct UpdateInducedDipoleFieldStruct {
public: UpdateInducedDipoleFieldStruct( std::vector<OpenMM::RealVec>* inputFixed_E_Field, std::vector<OpenMM::RealVec>* inputInducedDipoles );
UpdateInducedDipoleField( std::vector<OpenMM::RealVec>* inputFixed_E_Field, std::vector<OpenMM::RealVec>* inputInducedDipoles ); std::vector<OpenMM::RealVec>* fixedMultipoleField;
std::vector<OpenMM::RealVec>* fixed_E_Field;
std::vector<OpenMM::RealVec>* inducedDipoles; std::vector<OpenMM::RealVec>* inducedDipoles;
std::vector<OpenMM::RealVec> inducedDipoleField; std::vector<OpenMM::RealVec> inducedDipoleField;
}; };
...@@ -226,6 +573,7 @@ protected: ...@@ -226,6 +573,7 @@ protected:
unsigned int _numParticles; unsigned int _numParticles;
NonbondedMethod _nonbondedMethod; NonbondedMethod _nonbondedMethod;
PolarizationType _polarizationType;
RealOpenMM _electric; RealOpenMM _electric;
RealOpenMM _dielectric; RealOpenMM _dielectric;
...@@ -238,8 +586,8 @@ protected: ...@@ -238,8 +586,8 @@ protected:
RealOpenMM _mScale[5]; RealOpenMM _mScale[5];
RealOpenMM _uScale[5]; RealOpenMM _uScale[5];
std::vector<RealVec> _fixed_E_Field; std::vector<RealVec> _fixedMultipoleField;
std::vector<RealVec> _fixed_E_FieldPolar; std::vector<RealVec> _fixedMultipoleFieldPolar;
std::vector<RealVec> _inducedDipole; std::vector<RealVec> _inducedDipole;
std::vector<RealVec> _inducedDipolePolar; std::vector<RealVec> _inducedDipolePolar;
...@@ -252,13 +600,13 @@ protected: ...@@ -252,13 +600,13 @@ protected:
RealOpenMM _debye; RealOpenMM _debye;
/** /**
* Helper constructor method to centralize initialization of objects * Helper constructor method to centralize initialization of objects.
* *
*/ */
void initialize( void ); void initialize( void );
/** /**
* Load particle data * Load particle data.
* *
* @param particlePositions particle coordinates * @param particlePositions particle coordinates
* @param charges charges * @param charges charges
...@@ -280,15 +628,15 @@ protected: ...@@ -280,15 +628,15 @@ protected:
std::vector<MultipoleParticleData>& particleData ) const; std::vector<MultipoleParticleData>& particleData ) const;
/** /**
* Calculate fixed electric fields * Calculate fixed multipole fields.
* *
* @param particleData vector particle data * @param particleData vector of particle data
* *
*/ */
virtual void calculateFixedEField( vector<MultipoleParticleData>& particleData ); virtual void calculateFixedMultipoleField( const vector<MultipoleParticleData>& particleData );
/** /**
* Set flag indicating if mutual induced dipoles are converged * Set flag indicating if mutual induced dipoles are converged.
* *
* @param converged nonzero if converged * @param converged nonzero if converged
* *
...@@ -296,7 +644,7 @@ protected: ...@@ -296,7 +644,7 @@ protected:
void setMutualInducedDipoleConverged( int converged ); void setMutualInducedDipoleConverged( int converged );
/** /**
* Set number of iterations used in computing mutual induced dipoles * Set number of iterations used in computing mutual induced dipoles.
* *
* @param number of iterations * @param number of iterations
* *
...@@ -304,7 +652,7 @@ protected: ...@@ -304,7 +652,7 @@ protected:
void setMutualInducedDipoleIterations( int iterations ); void setMutualInducedDipoleIterations( int iterations );
/** /**
* Set the final epsilon for mutual induced dipoles * Set the final epsilon for mutual induced dipoles.
* *
* @param epsilon * @param epsilon
* *
...@@ -312,13 +660,22 @@ protected: ...@@ -312,13 +660,22 @@ protected:
void setMutualInducedDipoleEpsilon( RealOpenMM epsilon ); void setMutualInducedDipoleEpsilon( RealOpenMM epsilon );
/** /**
* Setup scale factors given covalent info * Setup scale factors given covalent info.
* *
* @param multipoleAtomCovalentInfo vector of vectors containing the covalent info * @param multipoleAtomCovalentInfo vector of vectors containing the covalent info
* *
*/ */
void setupScaleMaps( const std::vector< std::vector< std::vector<int> > >& multipoleAtomCovalentInfo ); void setupScaleMaps( const std::vector< std::vector< std::vector<int> > >& multipoleAtomCovalentInfo );
/**
* Show scaling factor map
*
* @param particleI index of particle whose scale map is to be shown
* @param log output destination
*
*/
void showScaleMapForParticle( unsigned int particleI, FILE* log ) const;
/** /**
* Get multipole scale factor for particleI & particleJ * Get multipole scale factor for particleI & particleJ
* *
...@@ -352,7 +709,7 @@ protected: ...@@ -352,7 +709,7 @@ protected:
void getDScaleAndPScale( unsigned int particleI, unsigned int particleJ, RealOpenMM& dScale, RealOpenMM& pScale ) const; void getDScaleAndPScale( unsigned int particleI, unsigned int particleJ, RealOpenMM& dScale, RealOpenMM& pScale ) const;
/** /**
* Calculate damped powers of 1/r * Calculate damped powers of 1/r.
* *
* @param particleI index of particleI * @param particleI index of particleI
* @param particleJ index of particleJ * @param particleJ index of particleJ
...@@ -363,7 +720,7 @@ protected: ...@@ -363,7 +720,7 @@ protected:
RealOpenMM r, std::vector<RealOpenMM>& rrI ) const; RealOpenMM r, std::vector<RealOpenMM>& rrI ) const;
/** /**
* Check if multipoles at chiral site should be inverted * Check if multipoles at chiral site should be inverted.
* *
* @param particleI particleI data * @param particleI particleI data
* @param axisType axis type * @param axisType axis type
...@@ -376,7 +733,7 @@ protected: ...@@ -376,7 +733,7 @@ protected:
MultipoleParticleData& particleX, MultipoleParticleData& particleY ) const; MultipoleParticleData& particleX, MultipoleParticleData& particleY ) const;
/** /**
* Invert multipole moments (dipole[Y], quadrupole[XY] and quadrupole[YZ]) if chiral center inverted * Invert multipole moments (dipole[Y], quadrupole[XY] and quadrupole[YZ]) if chiral center inverted.
* *
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles * @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* @param multipoleAtomXs vector of z-particle indices used to map molecular frame to lab frame * @param multipoleAtomXs vector of z-particle indices used to map molecular frame to lab frame
...@@ -391,7 +748,7 @@ protected: ...@@ -391,7 +748,7 @@ protected:
const std::vector<int>& axisTypes ) const; const std::vector<int>& axisTypes ) const;
/** /**
* Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values * Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values
* for particle I * for particle I.
* *
* @param particleI particleI data * @param particleI particleI data
* @param particleJ particleI data * @param particleJ particleI data
...@@ -403,7 +760,7 @@ protected: ...@@ -403,7 +760,7 @@ protected:
MultipoleParticleData* particleY, int axisType ) const; MultipoleParticleData* particleY, int axisType ) const;
/** /**
* Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values * Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values.
* *
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles * @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* dipole and quadrupole entries are modified * dipole and quadrupole entries are modified
...@@ -418,25 +775,32 @@ protected: ...@@ -418,25 +775,32 @@ protected:
const std::vector<int>& multipoleAtomZs, const std::vector<int>& multipoleAtomZs,
const std::vector<int>& axisTypes ) const; const std::vector<int>& axisTypes ) const;
/** /**
* Zero fixed E-fields * Zero fixed multipole fields.
*/ */
virtual void zeroFixed_E_Fields( void ); virtual void zeroFixedMultipoleFields( void );
/** /**
* Calculate electric field at particle I due fixed multipoles at particle J and vice versa * Calculate electric field at particle I due fixed multipoles at particle J and vice versa
* (field at particle J due fixed multipoles at particle I) * (field at particle J due fixed multipoles at particle I).
* *
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J * @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param dScale d-scale value for i-j interaction * @param dScale d-scale value for i-j interaction
* @param pScale p-scale value for i-j interaction * @param pScale p-scale value for i-j interaction
*/ */
virtual void calculateFixedEFieldPairIxn( MultipoleParticleData& particleI, MultipoleParticleData& particleJ, virtual void calculateFixedMultipoleFieldPairIxn( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
RealOpenMM dScale, RealOpenMM pScale ); RealOpenMM dScale, RealOpenMM pScale );
/**
* Initialize induced dipoles
*
* @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/
virtual void initializeInducedDipoles( std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields );
/** /**
* Calculate field at particle I due induced dipole at particle J and vice versa * Calculate field at particle I due induced dipole at particle J and vice versa
* (field at particle J due induced dipole at particle I) * (field at particle J due induced dipole at particle I).
* *
* @param particleI index of particle I * @param particleI index of particle I
* @param particleJ index of particle J * @param particleJ index of particle J
...@@ -452,72 +816,111 @@ protected: ...@@ -452,72 +816,111 @@ protected:
std::vector<RealVec>& field ) const; std::vector<RealVec>& field ) const;
/** /**
* Calculate fields due induced dipoles at each site * Calculate fields due induced dipoles at each site.
* *
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J * @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param updateInducedDipoleFields vector of UpdateInducedDipoleField containing input induced dipoles and output fields * @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/ */
virtual void calculateInducedDipolePairIxns( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ, virtual void calculateInducedDipolePairIxns( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
std::vector<UpdateInducedDipoleField>& updateInducedDipoleFields ); std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields );
/** /**
* Converge induced dipoles * Calculate induced dipole fields.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
* @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/
virtual void calculateInducedDipoleFields( const std::vector<MultipoleParticleData>& particleData,
std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields);
/**
* Converge induced dipoles.
* *
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...) * @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
* @param updateInducedDipoleFields vector of UpdateInducedDipoleField containing input induced dipoles and output fields * @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/ */
void convergeInduceDipoles( const std::vector<MultipoleParticleData>& particleData, void convergeInduceDipoles( const std::vector<MultipoleParticleData>& particleData,
std::vector<UpdateInducedDipoleField>& calculateInducedDipoleField ); std::vector<UpdateInducedDipoleFieldStruct>& calculateInducedDipoleField );
/** /**
* Update fields due to induced dipoles for each particle * Update fields due to induced dipoles for each particle.
* *
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...) * @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
* @param updateInducedDipoleFields vector of UpdateInducedDipoleField containing input induced dipoles and output fields * @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/ */
RealOpenMM updateInducedDipoleFields( const std::vector<MultipoleParticleData>& particleData, RealOpenMM updateInducedDipoleFields( const std::vector<MultipoleParticleData>& particleData,
std::vector<UpdateInducedDipoleField>& calculateInducedDipoleField); std::vector<UpdateInducedDipoleFieldStruct>& calculateInducedDipoleField);
/** /**
* Update induced dipole for a particle given updated induced dipole field at the site * Update induced dipole for a particle given updated induced dipole field at the site.
* *
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param fixed_E_Field fields due fixed multipoles at each site * @param fixedMultipoleField fields due fixed multipoles at each site
* @param inducedDipoleField fields due induced dipoles at each site * @param inducedDipoleField fields due induced dipoles at each site
* @param inducedDipoles output vector of updated induced dipoles * @param inducedDipoles output vector of updated induced dipoles
*/ */
RealOpenMM updateInducedDipole( const std::vector<MultipoleParticleData>& particleI, RealOpenMM updateInducedDipole( const std::vector<MultipoleParticleData>& particleI,
const std::vector<RealVec>& fixed_E_Field, const std::vector<RealVec>& fixedMultipoleField,
const std::vector<RealVec>& inducedDipoleField, const std::vector<RealVec>& inducedDipoleField,
std::vector<RealVec>& inducedDipoles); std::vector<RealVec>& inducedDipoles);
/** /**
* Calculate induced dipoles * Calculate induced dipoles.
* *
* @param polarizationType if 'Direct' polariztion, only initial induced dipoles calculated
* if 'Mutual' polariztion, induced dipoles converged to specified tolerance
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...) * @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/ */
virtual void calculateInducedDipoles( AmoebaReferenceMultipoleForce::PolarizationType polarizationType, const std::vector<MultipoleParticleData>& particleData ); virtual void calculateInducedDipoles( const std::vector<MultipoleParticleData>& particleData );
/** /**
* Calculate electrostatic interaction between particles I and K * Setup:
* if needed invert multipole moments at chiral centers
* rotate molecular multipole moments to lab frame
* setup scaling maps and
* calculate induced dipoles (see calculateInducedDipoles below)
*
* @param particlePositions Cartesian coordinates of particles
* @param charges scalar charges for each particle
* @param dipoles molecular frame dipoles for each particle
* @param quadrupoles molecular frame quadrupoles for each particle
* @param tholes Thole factors for each particle
* @param dampingFactors dampling factors for each particle
* @param polarity polarity for each particle
* @param axisTypes axis type (Z-then-X, ... ) for each particle
* @param multipoleAtomZs indicies of particle specifying the molecular frame z-axis for each particle
* @param multipoleAtomXs indicies of particle specifying the molecular frame x-axis for each particle
* @param multipoleAtomYs indicies of particle specifying the molecular frame y-axis for each particle
* @param multipoleAtomCovalentInfo covalent info needed to set scaling factors
* @param particleData output vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
*
*/
void setup( const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<RealOpenMM>& charges,
const std::vector<RealOpenMM>& dipoles,
const std::vector<RealOpenMM>& quadrupoles,
const std::vector<RealOpenMM>& tholes,
const std::vector<RealOpenMM>& dampingFactors,
const std::vector<RealOpenMM>& polarity,
const std::vector<int>& axisTypes,
const std::vector<int>& multipoleAtomZs,
const std::vector<int>& multipoleAtomXs,
const std::vector<int>& multipoleAtomYs,
const std::vector< std::vector< std::vector<int> > >& multipoleAtomCovalentInfo,
std::vector<MultipoleParticleData>& particleData );
/**
* Calculate electrostatic interaction between particles I and K.
* *
* @param polarizationType if 'Direct' polariztion, only initial induced dipoles calculated
* if 'Mutual' polariztion, induced dipoles converged to specified tolerance
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleK positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle K * @param particleK positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle K
* @param scalingFactors scaling factors for interaction * @param scalingFactors scaling factors for interaction
* @param forces vector of particle forces to be updated * @param forces vector of particle forces to be updated
* @param torques vector of particle torques to be updated * @param torques vector of particle torques to be updated
*/ */
RealOpenMM calculateElectrostaticPairIxn( AmoebaReferenceMultipoleForce::PolarizationType polarizationType, RealOpenMM calculateElectrostaticPairIxn( const MultipoleParticleData& particleI, const MultipoleParticleData& particleK,
const MultipoleParticleData& particleI, const MultipoleParticleData& particleK,
const std::vector<RealOpenMM>& scalingFactors, std::vector<OpenMM::RealVec>& forces, std::vector<RealVec>& torque ) const; const std::vector<RealOpenMM>& scalingFactors, std::vector<OpenMM::RealVec>& forces, std::vector<RealVec>& torque ) const;
/** /**
* Map torque to forces * Map particle torque to force.
* *
* @param particleI particle whose torque is to be mapped * @param particleI particle whose torque is to be mapped
* @param particleU particle1 of lab frame for particleI * @param particleU particle1 of lab frame for particleI
...@@ -533,7 +936,7 @@ protected: ...@@ -533,7 +936,7 @@ protected:
int axisType, const Vec3& torque, std::vector<OpenMM::RealVec>& forces ) const; int axisType, const Vec3& torque, std::vector<OpenMM::RealVec>& forces ) const;
/** /**
* Map torques to forces * Map torques to forces.
* *
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles * @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* @param multipoleAtomZs vector of z-particle indices used to map molecular frame to lab frame * @param multipoleAtomZs vector of z-particle indices used to map molecular frame to lab frame
...@@ -557,24 +960,14 @@ protected: ...@@ -557,24 +960,14 @@ protected:
* Calculate electrostatic forces * Calculate electrostatic forces
* *
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles * @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* @param axisType vector of axis types (Bisector/Z-then-X, ...) for particles
* @param multipoleAtomZs vector of z-particle indices used to map molecular frame to lab frame
* @param multipoleAtomXs vector of x-particle indices used to map molecular frame to lab frame
* @param multipoleAtomYs vector of y-particle indices used to map molecular frame to lab frame
* @param polarizationType polarization type (direct or mutual)
* @param torques output torques * @param torques output torques
* @param forces output forces * @param forces output forces
* *
* @return energy * @return energy
*/ */
virtual RealOpenMM calculateElectrostatic( std::vector<MultipoleParticleData>& particleData, virtual RealOpenMM calculateElectrostatic( const std::vector<MultipoleParticleData>& particleData,
const std::vector<int>& axisTypes,
const std::vector<int>& multipoleAtomZs,
const std::vector<int>& multipoleAtomXs,
const std::vector<int>& multipoleAtomYs,
AmoebaReferenceMultipoleForce::PolarizationType polarizationType,
std::vector<OpenMM::RealVec>& torques, std::vector<OpenMM::RealVec>& torques,
std::vector<OpenMM::RealVec>& forces ) const; std::vector<OpenMM::RealVec>& forces );
/** /**
* Normalize a RealVec * Normalize a RealVec
...@@ -611,7 +1004,24 @@ protected: ...@@ -611,7 +1004,24 @@ protected:
*/ */
void copyRealVecVector( const std::vector<OpenMM::RealVec>& inputVector, std::vector<OpenMM::RealVec>& outputVector ) const; void copyRealVecVector( const std::vector<OpenMM::RealVec>& inputVector, std::vector<OpenMM::RealVec>& outputVector ) const;
void showScaleMapForParticle( unsigned int particleI, FILE* log ) const; /**
* Calculate potential at grid point due to a particle
*
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* @param gridPoint grid point
*
* @return potential at grid point
*
*/
RealOpenMM calculateElectrostaticPotentialForParticleGridPoint( const MultipoleParticleData& particleI, const RealVec& gridPoint ) const;
/**
* Apply periodic boundary conditions to difference in positions
*
* @param deltaR difference in particle positions; modified on output after applying PBC
*
*/
virtual void getPeriodicDelta( RealVec& deltaR ) const {};
}; };
class AmoebaReferenceGeneralizedKirkwoodMultipoleForce : public AmoebaReferenceMultipoleForce { class AmoebaReferenceGeneralizedKirkwoodMultipoleForce : public AmoebaReferenceMultipoleForce {
...@@ -631,7 +1041,7 @@ public: ...@@ -631,7 +1041,7 @@ public:
~AmoebaReferenceGeneralizedKirkwoodMultipoleForce( ); ~AmoebaReferenceGeneralizedKirkwoodMultipoleForce( );
/** /**
* Get flag signalling whether cavity term is to be included * Get flag signalling whether cavity term is to be included.
* *
* @return flag * @return flag
* *
...@@ -639,7 +1049,7 @@ public: ...@@ -639,7 +1049,7 @@ public:
int getIncludeCavityTerm( void ) const; int getIncludeCavityTerm( void ) const;
/** /**
* Get probe radius * Get probe radius.
* *
* @return probe radius * @return probe radius
* *
...@@ -647,7 +1057,7 @@ public: ...@@ -647,7 +1057,7 @@ public:
RealOpenMM getProbeRadius( void ) const; RealOpenMM getProbeRadius( void ) const;
/** /**
* Get surface area factor * Get surface area factor.
* *
* @return surface area factor * @return surface area factor
* *
...@@ -655,7 +1065,7 @@ public: ...@@ -655,7 +1065,7 @@ public:
RealOpenMM getSurfaceAreaFactor( void ) const; RealOpenMM getSurfaceAreaFactor( void ) const;
/** /**
* Get dielectric offset * Get dielectric offset.
* *
* @return dielectric offset * @return dielectric offset
* *
...@@ -686,69 +1096,56 @@ private: ...@@ -686,69 +1096,56 @@ private:
RealOpenMM _dielectricOffset; RealOpenMM _dielectricOffset;
/** /**
* Zero fixed E-fields * Zero fixed multipole fields.
* *
*/ */
void zeroFixed_E_Fields( void ); void zeroFixedMultipoleFields( void );
/** /**
* Calculate electric field at particle I due fixed multipoles at particle J and vice versa * Calculate electric field at particle I due fixed multipoles at particle J and vice versa
* (field at particle J due fixed multipoles at particle I) * (field at particle J due fixed multipoles at particle I).
* *
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J * @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param dScale d-scale value for i-j interaction * @param dScale d-scale value for i-j interaction
* @param pScale p-scale value for i-j interaction * @param pScale p-scale value for i-j interaction
*/ */
void calculateFixedEFieldPairIxn( MultipoleParticleData& particleI, MultipoleParticleData& particleJ, void calculateFixedMultipoleFieldPairIxn( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
RealOpenMM dScale, RealOpenMM pScale ); RealOpenMM dScale, RealOpenMM pScale );
/** /**
* Calculate induced dipoles * Calculate induced dipoles.
* *
* @param polarizationType if 'Direct' polariztion, only initial induced dipoles calculated
* if 'Mutual' polariztion, induced dipoles converged to specified tolerance
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...) * @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/ */
void calculateInducedDipoles( AmoebaReferenceMultipoleForce::PolarizationType polarizationType, const std::vector<MultipoleParticleData>& particleData ); void calculateInducedDipoles( const std::vector<MultipoleParticleData>& particleData );
/** /**
* Calculate fields due induced dipoles at each site * Calculate fields due induced dipoles at each site.
* *
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J * @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param updateInducedDipoleFields vector of UpdateInducedDipoleField containing input induced dipoles and output fields * @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/ */
void calculateInducedDipolePairIxns( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ, void calculateInducedDipolePairIxns( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
std::vector<UpdateInducedDipoleField>& updateInducedDipoleFields ); std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields );
/** /**
* Calculate electrostatic forces * Calculate electrostatic forces and torques.
* *
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles * @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* @param axisType vector of axis types (Bisector/Z-then-X, ...) for particles
* @param multipoleAtomZs vector of z-particle indices used to map molecular frame to lab frame
* @param multipoleAtomXs vector of x-particle indices used to map molecular frame to lab frame
* @param multipoleAtomYs vector of y-particle indices used to map molecular frame to lab frame
* @param polarizationType polarization type (direct or mutual)
* @param torques output torques * @param torques output torques
* @param forces output forces * @param forces output forces
* *
* @return energy * @return energy
*/ */
RealOpenMM calculateElectrostatic( std::vector<MultipoleParticleData>& particleData, RealOpenMM calculateElectrostatic( const std::vector<MultipoleParticleData>& particleData,
const std::vector<int>& axisTypes,
const std::vector<int>& multipoleAtomZs,
const std::vector<int>& multipoleAtomXs,
const std::vector<int>& multipoleAtomYs,
AmoebaReferenceMultipoleForce::PolarizationType polarizationType,
std::vector<OpenMM::RealVec>& torques, std::vector<OpenMM::RealVec>& torques,
std::vector<OpenMM::RealVec>& forces ) const; std::vector<OpenMM::RealVec>& forces );
/** /**
* Calculate GK field at particle I due induced dipole at particle J and vice versa * Calculate GK field at particle I due induced dipole at particle J and vice versa
* (field at particle J due induced dipole at particle I) * (field at particle J due induced dipole at particle I).
* *
* @param particleI index of particle I * @param particleI index of particle I
* @param particleJ index of particle J * @param particleJ index of particle J
...@@ -759,9 +1156,8 @@ private: ...@@ -759,9 +1156,8 @@ private:
const std::vector<RealVec>& field, std::vector<RealVec>& fieldPolar ) const; const std::vector<RealVec>& field, std::vector<RealVec>& fieldPolar ) const;
/** /**
* Calculate Kirkwood interaction * Calculate Kirkwood interaction.
* *
* @param polarizationType polarization type ( direct or mutual )
* @param particleI particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J * @param particleJ particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param forces add Kirkwood force to forces * @param forces add Kirkwood force to forces
...@@ -770,14 +1166,13 @@ private: ...@@ -770,14 +1166,13 @@ private:
* *
* @return energy * @return energy
*/ */
RealOpenMM calculateKirkwoodPairIxn( AmoebaReferenceMultipoleForce::PolarizationType polarizationType, RealOpenMM calculateKirkwoodPairIxn( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
std::vector<RealVec>& forces, std::vector<RealVec>& forces,
std::vector<RealVec>& torques, std::vector<RealVec>& torques,
std::vector<RealOpenMM>& dBorn ) const; std::vector<RealOpenMM>& dBorn ) const;
/** /**
* Calculate Grycuk 'chain-rule' force * Calculate Grycuk 'chain-rule' force.
* *
* @param particleI particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J * @param particleJ particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
...@@ -789,19 +1184,18 @@ private: ...@@ -789,19 +1184,18 @@ private:
const std::vector<RealOpenMM>& dBorn, std::vector<RealVec>& forces ) const; const std::vector<RealOpenMM>& dBorn, std::vector<RealVec>& forces ) const;
/** /**
* Calculate TINKER's ACE approximation to non-polar cavity term * Calculate TINKER's ACE approximation to non-polar cavity term.
* *
* @param forces add Kirkwood force to forces * @param dBorn add ACE force to chain rule force
* *
* @return energy * @return ACE energy
* *
*/ */
RealOpenMM calculateCavityTermEnergyAndForces( std::vector<RealOpenMM>& dBorn ) const; RealOpenMM calculateCavityTermEnergyAndForces( std::vector<RealOpenMM>& dBorn ) const;
/** /**
* Correct vacuum to SCRF derivatives * Correct vacuum to SCRF derivatives (TINKER's ediff1()).
* *
* @param polarizationType polarization type ( direct or mutual )
* @param particleI particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I * @param particleI particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J * @param particleJ particle parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param pscale p-scale factor * @param pscale p-scale factor
...@@ -811,11 +1205,406 @@ private: ...@@ -811,11 +1205,406 @@ private:
* *
* @return energy * @return energy
*/ */
RealOpenMM calculateKirkwoodEDiffPairIxn( AmoebaReferenceMultipoleForce::PolarizationType polarizationType, RealOpenMM calculateKirkwoodEDiffPairIxn( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
RealOpenMM pscale, RealOpenMM dscale, RealOpenMM pscale, RealOpenMM dscale,
std::vector<RealVec>& forces, std::vector<RealVec>& torques ) const; std::vector<RealVec>& forces, std::vector<RealVec>& torques ) const;
}; };
class AmoebaReferencePmeMultipoleForce : public AmoebaReferenceMultipoleForce {
public:
/**
* Constructor
*
*/
AmoebaReferencePmeMultipoleForce( void );
/**
* Destructor
*
*/
~AmoebaReferencePmeMultipoleForce( );
/**
* Get cutoff distance.
*
* @return cutoff distance
*
*/
RealOpenMM getCutoffDistance( void ) const;
/**
* Set cutoff distance.
*
* @return cutoff distance
*
*/
void setCutoffDistance( RealOpenMM cutoffDistance );
/**
* Get alpha used in Ewald summation.
*
* @return alpha
*
*/
RealOpenMM getAlphaEwald( void ) const;
/**
* Set alpha used in Ewald summation.
*
* @return alpha
*
*/
void setAlphaEwald( RealOpenMM alphaEwald );
/**
* Get PME grid dimensions.
*
* @param pmeGridDimensions contains PME grid dimensions upon return
*
*/
void getPmeGridDimensions( std::vector<int>& pmeGridDimensions ) const;
/**
* Set PME grid dimensions.
*
* @param pmeGridDimensions input PME grid dimensions
*
*/
void setPmeGridDimensions( std::vector<int>& pmeGridDimensions );
/**
* Set periodic box size.
*
* @param boxSize box dimensions
*/
void setPeriodicBoxSize( RealVec& boxSize );
private:
static const int AMOEBA_PME_ORDER = 5;
static const RealOpenMM SQRT_PI = 1.77245385091;
RealOpenMM _alphaEwald;
RealOpenMM _cutoffDistance;
RealOpenMM _cutoffDistanceSquared;
RealVec _invPeriodicBoxSize;
RealVec _periodicBoxSize;
int _totalGridSize;
IntVec _pmeGridDimensions;
fftpack_t _fftplan;
unsigned int _pmeGridSize;
t_complex* _pmeGrid;
std::vector<RealOpenMM> _pmeBsplineModuli[3];
std::vector<RealOpenMM4> _thetai[3];
std::vector<IntVec> _iGrid;
std::vector<RealOpenMM> _phi;
std::vector<RealOpenMM> _phid;
std::vector<RealOpenMM> _phip;
std::vector<RealOpenMM> _phidp;
std::vector<int> _pmeAtomRange;
std::vector<int2> _pmeAtomGridIndex;
std::vector<RealOpenMM4> _pmeBsplineTheta;
std::vector<RealOpenMM4> _pmeBsplineDtheta;
/**
* Resize PME arrays.
*
*/
void resizePmeArrays( void );
/**
* Zero Pme grid.
*/
void initializePmeGrid( void );
/**
* Modify input vector of differences in particle positions for periodic boundary conditions.
*
* @param delta input vector of difference in particle positios; on output adjusted for
* periodic boundary conditions
*/
void getPeriodicDelta( RealVec& deltaR ) const;
/**
* Get PME scale.
*
*/
void getPmeScale( RealVec& scale ) const;
/**
* Calculate damped inverse distances.
*
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param dScale d-scale value for i-j interaction
* @param pScale p-scale value for i-j interaction
* @param dampedDInverseDistances damped inverse distances (drr3,drr5,drr7 in udirect2a() in TINKER)
* @param dampedPInverseDistances damped inverse distances (prr3,prr5,prr7 in udirect2a() in TINKER)
*/
void getDampedInverseDistances( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
RealOpenMM dscale, RealOpenMM pscale, RealOpenMM r,
RealVec& dampedDInverseDistances, RealVec& dampedPInverseDistances ) const;
/**
* Initialize B-spline moduli.
*
*/
void initializeBSplineModuli( void );
/**
* Calculate direct-space field at site I due fixed multipoles at site J and vice versa.
*
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param dScale d-scale value for i-j interaction
* @param pScale p-scale value for i-j interaction
*/
void calculateFixedMultipoleFieldPairIxn( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
RealOpenMM dscale, RealOpenMM pscale );
/**
* Calculate fixed multipole fields.
*
* @param particleData vector particle data
*
*/
void calculateFixedMultipoleField( const vector<MultipoleParticleData>& particleData );
/**
* This is called from computeAmoebaBsplines(). It calculates the spline coefficients for a single atom along a single axis.
*
* @param thetai output spline coefficients
* @param w offset from grid point
*/
void computeBSplinePoint( std::vector<RealOpenMM4>& thetai, RealOpenMM w );
/**
* Compute bspline coefficients.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/
void computeAmoebaBsplines( const std::vector<MultipoleParticleData>& particleData );
/**
* For each grid point, find the range of sorted atoms associated with that point.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/
void findAmoebaAtomRangeForGrid( const vector<MultipoleParticleData>& particleData );
/**
* Get grid point given grid index.
*
* @param gridIndex input grid index
* @param gridPoint output grid point
*/
void getGridPointGivenGridIndex( int gridIndex, IntVec& gridPoint ) const;
/**
* Compute induced dipole grid value.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
* @param particleGridIndices particle grid indices
* @param scale integer grid dimension/box size for each dimension
* @param ix x-dimension offset value
* @param iy y-dimension offset value
* @param gridPoint grid point for which value is to be computed
* @param inputInducedDipole induced dipole value
* @param inputInducedDipolePolar induced dipole value
*/
RealOpenMM computeFixedMultipolesGridValue( const vector<MultipoleParticleData>& particleData,
const int2& particleGridIndices, const RealVec& scale, int ix, int iy, const IntVec& gridPoint ) const;
/**
* Spread fixed multipoles onto PME grid.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/
void spreadFixedMultipolesOntoGrid( const vector<MultipoleParticleData>& particleData );
/**
* Perform reciprocal convolution.
*
*/
void performAmoebaReciprocalConvolution( void );
/**
* Compute reciprocal potential due fixed multipoles at each particle site.
*
*/
void computeFixedPotentialFromGrid(void );
/**
* Compute reciprocal potential due fixed multipoles at each particle site.
*
*/
void computeInducedPotentialFromGrid( void );
/**
* Calculate reciprocal space energy and force due to fixed multipoles.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
* @param forces upon return updated vector of forces
* @param torques upon return updated vector of torques
*
* @return energy
*/
RealOpenMM computeReciprocalSpaceFixedMultipoleForceAndEnergy( const std::vector<MultipoleParticleData>& particleData,
std::vector<RealVec>& forces, std::vector<RealVec>& torques ) const;
/**
* Set reciprocal space fixed multipole fields.
*
*/
void recordFixedMultipoleField( void );
/**
* Compute the potential due to the reciprocal space PME calculation for induced dipoles.
*
* @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/
void calculateReciprocalSpaceInducedDipoleField( std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields );
/**
* Calculate field at particleI due to induced dipole at particle J and vice versa.
*
* @param iIndex particle I index
* @param jIndex particle J index
* @param preFactor1 first factor used in calculating field
* @param preFactor2 second factor used in calculating field
* @param deltaR delta in particle positions after adjusting for periodic boundary conditions
* @param inducedDipole vector of induced dipoles
* @param field vector of field at each particle due induced dipole of other particles
*/
void calculateDirectInducedDipolePairIxn( unsigned int iIndex, unsigned int jIndex,
RealOpenMM preFactor1, RealOpenMM preFactor2, const RealVec& delta,
const std::vector<RealVec>& inducedDipole,
std::vector<RealVec>& field ) const;
/**
* Calculate direct space field at particleI due to induced dipole at particle J and vice versa for
* inducedDipole and inducedDipolePolar.
*
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/
void calculateDirectInducedDipolePairIxns( const MultipoleParticleData& particleI,
const MultipoleParticleData& particleJ,
std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields );
/**
* Initialize induced dipoles
*
* @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/
void initializeInducedDipoles( std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields );
/**
* Compute induced dipole grid value.
*
* @param atomIndices indices of first and last atom contiputing to grid point value
* @param scale integer grid dimension/box size for each dimension
* @param ix x-dimension offset value
* @param iy y-dimension offset value
* @param gridPoint grid point for which value is to be computed
* @param inputInducedDipole induced dipole value
* @param inputInducedDipolePolar induced dipole polar value
*/
t_complex computeInducedDipoleGridValue( const int2& atomIndices, const RealVec& scale, int ix, int iy, const IntVec& gridPoint,
const std::vector<RealVec>& inputInducedDipole,
const std::vector<RealVec>& inputInducedDipolePolar ) const;
/**
* Spread induced dipoles onto grid.
*
* @param inputInducedDipole induced dipole value
* @param inputInducedDipolePolar induced dipole polar value
*/
void spreadInducedDipolesOnGrid( const std::vector<RealVec>& inputInducedDipole,
const std::vector<RealVec>& inputInducedDipolePolar );
/**
* Calculate induced dipole fields.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
* @param updateInducedDipoleFields vector of UpdateInducedDipoleFieldStruct containing input induced dipoles and output fields
*/
void calculateInducedDipoleFields( const std::vector<MultipoleParticleData>& particleData,
std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields);
/**
* Set reciprocal space induced dipole fields.
*
* @param field reciprocal space output induced dipole field value at each site
* @param fieldPolar reciprocal space output induced dipole polar field value at each site
*
*/
void recordInducedDipoleField( vector<RealVec>& field, vector<RealVec>& fieldPolar );
/**
* Compute Pme self energy.
*
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
*/
RealOpenMM calculatePmeSelfEnergy( const std::vector<MultipoleParticleData>& particleData ) const;
/**
* Compute the self torques.
*
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* @param torques vector of torques
*/
void calculatePmeSelfTorque( const std::vector<MultipoleParticleData>& particleData, std::vector<RealVec>& torques ) const;
/**
* Calculate direct space electrostatic interaction between particles I and J.
*
* @param particleI positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle I
* @param particleJ positions and parameters (charge, labFrame dipoles, quadrupoles, ...) for particle J
* @param scalingFactors scaling factors for interaction
* @param forces vector of particle forces to be updated
* @param torques vector of particle torques to be updated
*/
RealOpenMM calculatePmeDirectElectrostaticPairIxn( const MultipoleParticleData& particleI, const MultipoleParticleData& particleJ,
const std::vector<RealOpenMM>& scalingFactors,
std::vector<RealVec>& forces, std::vector<RealVec>& torques ) const;
/**
* Calculate reciprocal space energy/force/torque for dipole interaction.
*
* @param polarizationType if 'Direct' polariztion, only initial induced dipoles calculated
* if 'Mutual' polariztion, induced dipoles converged to specified tolerance
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
* @param forces vector of particle forces to be updated
* @param torques vector of particle torques to be updated
*/
RealOpenMM computeReciprocalSpaceInducedDipoleForceAndEnergy( AmoebaReferenceMultipoleForce::PolarizationType polarizationType,
const std::vector<MultipoleParticleData>& particleData,
std::vector<RealVec>& forces, std::vector<RealVec>& torques) const;
/**
* Calculate electrostatic forces.
*
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* @param torques output torques
* @param forces output forces
*
* @return energy
*/
RealOpenMM calculateElectrostatic( const std::vector<MultipoleParticleData>& particleData,
std::vector<OpenMM::RealVec>& torques,
std::vector<OpenMM::RealVec>& forces );
};
#endif // _AmoebaReferenceMultipoleForce___ #endif // _AmoebaReferenceMultipoleForce___
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp 0 → 100644
View file @ 85eeb490
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the Reference implementation of ReferenceAmoebaMultipoleForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/AmoebaMultipoleForce.h"
#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;
// setup for 2 ammonia molecules
static void setupAndGetForcesEnergyMultipoleAmmonia( AmoebaMultipoleForce::NonbondedMethod nonbondedMethod,
AmoebaMultipoleForce::PolarizationType polarizationType,
double cutoff, int inputPmeGridDimension, std::vector<Vec3>& forces, double& energy, FILE* log ){
// beginning of Multipole setup
System system;
// box
double boxDimension = 0.6;
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 );
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
int numberOfParticles = 8;
amoebaMultipoleForce->setNonbondedMethod( nonbondedMethod );
amoebaMultipoleForce->setPolarizationType( polarizationType );
amoebaMultipoleForce->setCutoffDistance( cutoff );
amoebaMultipoleForce->setMutualInducedTargetEpsilon( 1.0e-06 );
amoebaMultipoleForce->setMutualInducedMaxIterations( 500 );
amoebaMultipoleForce->setAEwald( 1.4024714e+01 );
amoebaMultipoleForce->setEwaldErrorTolerance( 1.0e-04 );
std::vector<int> pmeGridDimension( 3 );
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2] = inputPmeGridDimension;
amoebaMultipoleForce->setPmeGridDimensions( pmeGridDimension );
std::vector<double> nitrogenMolecularDipole(3);
std::vector<double> nitrogenMolecularQuadrupole(9);
nitrogenMolecularDipole[0] = 8.3832254e-03;
nitrogenMolecularDipole[1] = 0.0000000e+00;
nitrogenMolecularDipole[2] = 3.4232474e-03;
nitrogenMolecularQuadrupole[0] = -4.0406249e-04;
nitrogenMolecularQuadrupole[1] = 0.0000000e+00;
nitrogenMolecularQuadrupole[2] = -2.6883671e-04;
nitrogenMolecularQuadrupole[3] = 0.0000000e+00;
nitrogenMolecularQuadrupole[4] = 2.5463927e-04;
nitrogenMolecularQuadrupole[5] = 0.0000000e+00;
nitrogenMolecularQuadrupole[6] = -2.6883671e-04;
nitrogenMolecularQuadrupole[7] = 0.0000000e+00;
nitrogenMolecularQuadrupole[8] = 1.4942322e-04;
// first N
system.addParticle( 1.4007000e+01 );
amoebaMultipoleForce->addParticle( -5.7960000e-01, nitrogenMolecularDipole, nitrogenMolecularQuadrupole, 2, 1, 2, 3, 3.9000000e-01, 3.1996314e-01, 1.0730000e-03 );
// 3 H attached to first N
std::vector<double> hydrogenMolecularDipole(3);
std::vector<double> hydrogenMolecularQuadrupole(9);
hydrogenMolecularDipole[0] = -1.7388763e-03;
hydrogenMolecularDipole[1] = 0.0000000e+00;
hydrogenMolecularDipole[2] = -4.6837475e-03;
hydrogenMolecularQuadrupole[0] = -4.4253841e-05;
hydrogenMolecularQuadrupole[1] = 0.0000000e+00;
hydrogenMolecularQuadrupole[2] = 1.5429571e-05;
hydrogenMolecularQuadrupole[3] = 0.0000000e+00;
hydrogenMolecularQuadrupole[4] = 4.1798924e-05;
hydrogenMolecularQuadrupole[5] = 0.0000000e+00;
hydrogenMolecularQuadrupole[6] = 1.5429571e-05;
hydrogenMolecularQuadrupole[7] = 0.0000000e+00;
hydrogenMolecularQuadrupole[8] = 2.4549167e-06;
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
amoebaMultipoleForce->addParticle( 1.932e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 2, 3, 3.9e-01, 2.8135002e-01, 4.96e-04 );
amoebaMultipoleForce->addParticle( 1.932e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 1, 3, 3.9e-01, 2.8135002e-01, 4.96e-04 );
amoebaMultipoleForce->addParticle( 1.932e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 0, 1, 2, 3.9e-01, 2.8135002e-01, 4.96e-04 );
// second N
system.addParticle( 1.4007000e+01 );
amoebaMultipoleForce->addParticle( -5.796e-01, nitrogenMolecularDipole, nitrogenMolecularQuadrupole, 2, 5, 6, 7, 3.9e-01, 3.1996314e-01, 1.073e-03 );
// 3 H attached to second N
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
amoebaMultipoleForce->addParticle( 1.932e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 6, 7, 3.9e-01, 2.8135002e-01, 4.96e-04 );
amoebaMultipoleForce->addParticle( 1.932e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 5, 7, 3.9e-01, 2.8135002e-01, 4.96e-04 );
amoebaMultipoleForce->addParticle( 1.932e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 2, 4, 5, 6, 3.9e-01, 2.8135002e-01, 4.96e-04 );
// covalent maps
std::vector< int > covalentMap;
covalentMap.resize(0);
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 0, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 0, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 0 );
amoebaMultipoleForce->setCovalentMap( 1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 0 );
amoebaMultipoleForce->setCovalentMap( 2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 1 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 0 );
amoebaMultipoleForce->setCovalentMap( 3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
amoebaMultipoleForce->setCovalentMap( 3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 0 );
covalentMap.push_back( 1 );
covalentMap.push_back( 2 );
covalentMap.push_back( 3 );
amoebaMultipoleForce->setCovalentMap( 3, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 4, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 4, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 4 );
amoebaMultipoleForce->setCovalentMap( 5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 5, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 4 );
amoebaMultipoleForce->setCovalentMap( 6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 5 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 6, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 4 );
amoebaMultipoleForce->setCovalentMap( 7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
amoebaMultipoleForce->setCovalentMap( 7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 4 );
covalentMap.push_back( 5 );
covalentMap.push_back( 6 );
covalentMap.push_back( 7 );
amoebaMultipoleForce->setCovalentMap( 7, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
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(amoebaMultipoleForce);
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();
}
// compare forces and energies
static 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 ){
double conversion = 1.0/4.184;
double energyAbsDiff = fabs( expectedEnergy - energy );
double energyRelDiff = 2.0*energyAbsDiff/( fabs( expectedEnergy ) + fabs( energy ) + 1.0e-08 );
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e absDiff=%15.7e relDiff=%15.7e\n", testName.c_str(), conversion*expectedEnergy, conversion*energy,
conversion*energyAbsDiff, conversion*energyRelDiff );
if( conversion != 1.0 )conversion *= -0.1;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
double expectedNorm = sqrt( expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2] );
double norm = sqrt( forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2] );
double absDiff = fabs( norm - expectedNorm );
double relDiff = 2.0*absDiff/(fabs( norm ) + fabs( expectedNorm ) + 1.0e-08);
(void) fprintf( log, "%6u %15.7e %15.7e [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
conversion*absDiff, conversion*relDiff,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2], conversion*expectedNorm, conversion*norm );
}
(void) fflush( log );
conversion = 1.0;
(void) fprintf( log, "\n%s: expected energy=%14.7e %14.7e no conversion\n", testName.c_str(), conversion*expectedEnergy, conversion*energy );
if( conversion != 1.0 )conversion = -1.0;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2] );
}
(void) fflush( log );
}
#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 );
}
// compare relative differences in force norms and energies
static void compareForceNormsEnergy( std::string& testName, double expectedEnergy, double energy,
std::vector<Vec3>& expectedForces,
const std::vector<Vec3>& forces, double tolerance, FILE* log ) {
//#define AMOEBA_DEBUG
#ifdef AMOEBA_DEBUG
if( log ){
double conversion = 1.0/4.184;
double energyAbsDiff = fabs( expectedEnergy - energy );
double energyRelDiff = 2.0*energyAbsDiff/( fabs( expectedEnergy ) + fabs( energy ) + 1.0e-08 );
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e absDiff=%15.7e relDiff=%15.7e\n", testName.c_str(), conversion*expectedEnergy, conversion*energy,
conversion*energyAbsDiff, conversion*energyRelDiff );
if( conversion != 1.0 )conversion *= -0.1;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
double expectedNorm = sqrt( expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2] );
double norm = sqrt( forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2] );
double absDiff = fabs( (norm - expectedNorm) );
double relDiff = 2.0*absDiff/(fabs( norm ) + fabs( expectedNorm ) + 1.0e-08);
(void) fprintf( log, "%6u %15.7e %15.7e [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e] %15.7e %15.7e\n", ii,
fabs(conversion)*absDiff, relDiff,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2],
fabs(conversion)*expectedNorm, fabs(conversion)*norm );
}
(void) fflush( log );
conversion = 1.0;
(void) fprintf( log, "\n%s: expected energy=%14.7e %14.7e no conversion\n", testName.c_str(), conversion*expectedEnergy, conversion*energy );
if( conversion != 1.0 )conversion = -1.0;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
conversion*expectedForces[ii][0], conversion*expectedForces[ii][1], conversion*expectedForces[ii][2],
conversion*forces[ii][0], conversion*forces[ii][1], conversion*forces[ii][2] );
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
double expectedNorm = sqrt( expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2] );
double norm = sqrt( forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2] );
double absDiff = fabs( norm - expectedNorm );
double relDiff = 2.0*absDiff/(fabs( norm ) + fabs( expectedNorm ) + 1.0e-08);
if( relDiff > tolerance && absDiff > 0.001 ){
std::stringstream details;
details << testName << "Relative difference in norms " << relDiff << " larger than allowed tolerance at particle=" << ii;
details << ": norms=" << norm << " expected norm=" << expectedNorm;
throwException(__FILE__, __LINE__, details.str());
}
}
double energyAbsDiff = fabs( expectedEnergy - energy );
double energyRelDiff = 2.0*energyAbsDiff/( fabs( expectedEnergy ) + fabs( energy ) + 1.0e-08 );
if( energyRelDiff > tolerance ){
std::stringstream details;
details << testName << "Relative difference in energies " << energyRelDiff << " larger than allowed tolerance.";
details << "Energies=" << energy << " expected energy=" << expectedEnergy;
throwException(__FILE__, __LINE__, details.str());
}
}
// test multipole direct polarization for system comprised of two ammonia molecules; no cutoff
static void testMultipoleAmmoniaDirectPolarization( FILE* log ) {
std::string testName = "testMultipoleAmmoniaDirectPolarization";
int numberOfParticles = 8;
int inputPmeGridDimension = 0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyMultipoleAmmonia( AmoebaMultipoleForce::NoCutoff, AmoebaMultipoleForce::Direct,
cutoff, inputPmeGridDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = -1.7428832e+01;
expectedForces[0] = Vec3( -3.5574000e+02, -7.3919340e+00, 3.8989934e+01 );
expectedForces[1] = Vec3( 3.0368045e+01, -8.7325694e+00, 6.9731151e+00 );
expectedForces[2] = Vec3( 3.2358980e+01, 1.0234924e+01, 4.7203694e-01 );
expectedForces[3] = Vec3( 2.1439022e+01, 5.8998414e+00, -3.8355239e+01 );
expectedForces[4] = Vec3( -1.8052760e+02, -1.0618455e+00, -7.0030146e+01 );
expectedForces[5] = Vec3( 4.2411304e+01, -1.6569222e+01, 1.9047581e+00 );
expectedForces[6] = Vec3( 3.6823677e+02, 7.7839986e-01, 5.8404590e+01 );
expectedForces[7] = Vec3( 4.1453480e+01, 1.6842405e+01, 1.6409513e+00 );
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test multipole mutual polarization for system comprised of two ammonia molecules; no cutoff
static void testMultipoleAmmoniaMutualPolarization( FILE* log ) {
std::string testName = "testMultipoleAmmoniaMutualPolarization";
int numberOfParticles = 8;
int inputPmeGridDimension = 0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyMultipoleAmmonia( AmoebaMultipoleForce::NoCutoff, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = -1.7790449e+01;
expectedForces[0] = Vec3( -3.7523158e+02, -7.9806295e+00, 3.7464051e+01 );
expectedForces[1] = Vec3( 3.1352410e+01, -9.4055551e+00, 8.5230415e+00 );
expectedForces[2] = Vec3( 3.3504923e+01, 1.1029935e+01, 1.5052263e+00 );
expectedForces[3] = Vec3( 2.3295507e+01, 6.3698827e+00, -4.0403553e+01 );
expectedForces[4] = Vec3( -1.9379275e+02, -1.0903937e+00, -7.3461740e+01 );
expectedForces[5] = Vec3( 4.3278067e+01, -1.6906589e+01, 1.5721909e+00 );
expectedForces[6] = Vec3( 3.9529983e+02, 7.9661172e-01, 6.3499055e+01 );
expectedForces[7] = Vec3( 4.2293601e+01, 1.7186738e+01, 1.3017270e+00 );
double tolerance = 1.0e-04;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// setup for box of 4 water molecules -- used to test PME
static void setupAndGetForcesEnergyMultipoleWater( AmoebaMultipoleForce::NonbondedMethod nonbondedMethod,
AmoebaMultipoleForce::PolarizationType polarizationType,
double cutoff, int inputPmeGridDimension, std::vector<Vec3>& forces,
double& energy, FILE* log ){
// beginning of Multipole setup
System system;
// box dimensions
double boxDimension = 1.8643;
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 );
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
int numberOfParticles = 12;
amoebaMultipoleForce->setNonbondedMethod( nonbondedMethod );
amoebaMultipoleForce->setPolarizationType( polarizationType );
amoebaMultipoleForce->setCutoffDistance( cutoff );
amoebaMultipoleForce->setMutualInducedTargetEpsilon( 1.0e-06 );
amoebaMultipoleForce->setMutualInducedMaxIterations( 500 );
amoebaMultipoleForce->setAEwald( 5.4459052e+00 );
amoebaMultipoleForce->setEwaldErrorTolerance( 1.0e-04 );
std::vector<int> pmeGridDimension( 3 );
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2] = inputPmeGridDimension;
amoebaMultipoleForce->setPmeGridDimensions( pmeGridDimension );
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
system.addParticle( 1.5995000e+01 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
}
std::vector<double> oxygenMolecularDipole(3);
std::vector<double> oxygenMolecularQuadrupole(9);
oxygenMolecularDipole[0] = 0.0000000e+00;
oxygenMolecularDipole[1] = 0.0000000e+00;
oxygenMolecularDipole[2] = 7.5561214e-03;
oxygenMolecularQuadrupole[0] = 3.5403072e-04;
oxygenMolecularQuadrupole[1] = 0.0000000e+00;
oxygenMolecularQuadrupole[2] = 0.0000000e+00;
oxygenMolecularQuadrupole[3] = 0.0000000e+00;
oxygenMolecularQuadrupole[4] = -3.9025708e-04;
oxygenMolecularQuadrupole[5] = 0.0000000e+00;
oxygenMolecularQuadrupole[6] = 0.0000000e+00;
oxygenMolecularQuadrupole[7] = 0.0000000e+00;
oxygenMolecularQuadrupole[8] = 3.6226356e-05;
std::vector<double> hydrogenMolecularDipole(3);
std::vector<double> hydrogenMolecularQuadrupole(9);
hydrogenMolecularDipole[0] = -2.0420949e-03;
hydrogenMolecularDipole[1] = 0.0000000e+00;
hydrogenMolecularDipole[2] = -3.0787530e-03;
hydrogenMolecularQuadrupole[0] = -3.4284825e-05;
hydrogenMolecularQuadrupole[1] = 0.0000000e+00;
hydrogenMolecularQuadrupole[2] = -1.8948597e-06;
hydrogenMolecularQuadrupole[3] = 0.0000000e+00;
hydrogenMolecularQuadrupole[4] = -1.0024088e-04;
hydrogenMolecularQuadrupole[5] = 0.0000000e+00;
hydrogenMolecularQuadrupole[6] = -1.8948597e-06;
hydrogenMolecularQuadrupole[7] = 0.0000000e+00;
hydrogenMolecularQuadrupole[8] = 1.3452570e-04;
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
amoebaMultipoleForce->addParticle( -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, jj+1, jj+2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+2, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+1, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
}
// CovalentMaps
std::vector< int > covalentMap;
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
covalentMap.resize(0);
covalentMap.push_back( jj+1 );
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj );
covalentMap.push_back( jj+1 );
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj+1 );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
}
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( -8.7387270e-01, 5.3220410e-01, 7.4214000e-03 );
positions[1] = Vec3( -9.6050090e-01, 5.1173410e-01, -2.2202700e-02 );
positions[2] = Vec3( -8.5985900e-01, 4.9658230e-01, 1.0283390e-01 );
positions[3] = Vec3( 9.1767100e-02, -7.8956650e-01, 4.3804200e-01 );
positions[4] = Vec3( 1.2333420e-01, -7.0267430e-01, 4.2611550e-01 );
positions[5] = Vec3( 1.7267090e-01, -8.2320810e-01, 4.8124750e-01 );
positions[6] = Vec3( 8.6290110e-01, 6.2153500e-02, 4.1280850e-01 );
positions[7] = Vec3( 8.6385200e-01, 1.2684730e-01, 3.3887060e-01 );
positions[8] = Vec3( 9.5063550e-01, 5.3173300e-02, 4.4799160e-01 );
positions[9] = Vec3( 5.0844930e-01, 2.8684740e-01, -6.9293750e-01 );
positions[10] = Vec3( 6.0459330e-01, 3.0620510e-01, -7.0100130e-01 );
positions[11] = Vec3( 5.0590640e-01, 1.8880920e-01, -6.8813470e-01 );
system.addForce(amoebaMultipoleForce);
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();
}
// test multipole direct polarization using PME for box of water
static void testMultipoleWaterPMEDirectPolarization( FILE* log ) {
std::string testName = "testMultipoleWaterDirectPolarization";
int numberOfParticles = 12;
int inputPmeGridDimension = 20;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyMultipoleWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Direct,
cutoff, inputPmeGridDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 6.4585115e-01;
expectedForces[0] = Vec3( -1.2396731e+00, -2.4231698e+01, 8.3348523e+00 );
expectedForces[1] = Vec3( -3.3737276e+00, 9.9304523e+00, -6.3917827e+00 );
expectedForces[2] = Vec3( 4.4062247e+00, 1.9518971e+01, -4.6552873e+00 );
expectedForces[3] = Vec3( -1.3128824e+00, -1.2887339e+00, -1.4473147e+00 );
expectedForces[4] = Vec3( 2.1137034e+00, 3.9457973e-01, 2.9269129e-01 );
expectedForces[5] = Vec3( 1.0271174e+00, 1.2039367e+00, 1.2112214e+00 );
expectedForces[6] = Vec3( -3.2082903e+00, 1.4979371e+01, -1.0274832e+00 );
expectedForces[7] = Vec3( -1.1880320e+00, -1.5177166e+01, 2.5525509e+00 );
expectedForces[8] = Vec3( 4.3607105e+00, -7.0253274e+00, 2.9522580e-01 );
expectedForces[9] = Vec3( -3.0175134e+00, 1.3607102e+00, 6.6883370e+00 );
expectedForces[10] = Vec3( 9.2036949e-01, -1.4717629e+00, -3.3362339e+00 );
expectedForces[11] = Vec3( 1.2523841e+00, -1.9794292e+00, -3.4670129e+00 );
double tolerance = 1.0e-03;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test multipole mutual polarization using PME for box of water
static void testMultipoleWaterPMEMutualPolarization( FILE* log ) {
std::string testName = "testMultipoleWaterMutualPolarization";
int numberOfParticles = 12;
int inputPmeGridDimension = 20;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyMultipoleWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 6.5029855e-01;
expectedForces[0] = Vec3( -1.2367386e+00, -2.4197036e+01, 8.3256759e+00 );
expectedForces[1] = Vec3( -3.3825187e+00, 9.9387618e+00, -6.4200475e+00 );
expectedForces[2] = Vec3( 4.4108644e+00, 1.9486127e+01, -4.6530661e+00 );
expectedForces[3] = Vec3( -1.3129168e+00, -1.2947383e+00, -1.4438198e+00 );
expectedForces[4] = Vec3( 2.1144837e+00, 3.9590305e-01, 2.9040889e-01 );
expectedForces[5] = Vec3( 1.0287222e+00, 1.2100201e+00, 1.2103068e+00 );
expectedForces[6] = Vec3( -3.2017550e+00, 1.4995985e+01, -1.1036504e+00 );
expectedForces[7] = Vec3( -1.2065398e+00, -1.5192899e+01, 2.6233368e+00 );
expectedForces[8] = Vec3( 4.3698604e+00, -7.0550315e+00, 3.4204565e-01 );
expectedForces[9] = Vec3( -3.0082825e+00, 1.3575082e+00, 6.6901032e+00 );
expectedForces[10] = Vec3( 9.1775539e-01, -1.4651882e+00, -3.3322516e+00 );
expectedForces[11] = Vec3( 1.2467701e+00, -1.9832979e+00, -3.4684052e+00 );
double tolerance = 1.0e-03;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// check validation of traceless/symmetric quadrupole tensor
static void testQuadrupoleValidation( FILE* log ){
std::string testName = "checkQuadrupoleValidation";
int numberOfParticles = 12;
int pmeGridDimension = 20;
double cutoff = 0.70;
// beginning of Multipole setup
System system;
double boxDimension = 1.8643;
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 );
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
std::vector<Vec3> expectedForces(numberOfParticles);
amoebaMultipoleForce->setNonbondedMethod( AmoebaMultipoleForce::PME );
amoebaMultipoleForce->setPolarizationType( AmoebaMultipoleForce::Direct );
amoebaMultipoleForce->setCutoffDistance( 0.7 );
amoebaMultipoleForce->setMutualInducedTargetEpsilon( 1.0e-06 );
amoebaMultipoleForce->setMutualInducedMaxIterations( 500 );
amoebaMultipoleForce->setAEwald( 5.4459052e+00 );
amoebaMultipoleForce->setEwaldErrorTolerance( 1.0e-04 );
std::vector<int> pmeGridDimensions( 3 );
pmeGridDimensions[0] = pmeGridDimensions[1] = pmeGridDimensions[2] = pmeGridDimension;
amoebaMultipoleForce->setPmeGridDimensions( pmeGridDimensions );
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
system.addParticle( 1.5995000e+01 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
}
std::vector<double> oxygenMolecularDipole(3);
std::vector<double> oxygenMolecularQuadrupole(9);
oxygenMolecularDipole[0] = 0.0000000e+00;
oxygenMolecularDipole[1] = 0.0000000e+00;
oxygenMolecularDipole[2] = 7.5561214e-03;
oxygenMolecularQuadrupole[0] = 3.5403072e-04;
oxygenMolecularQuadrupole[1] = 0.0000000e+00;
oxygenMolecularQuadrupole[2] = 0.0000000e+00;
oxygenMolecularQuadrupole[3] = 0.0000000e+00;
oxygenMolecularQuadrupole[4] = -3.9025708e-04;
oxygenMolecularQuadrupole[5] = 0.0000000e+00;
oxygenMolecularQuadrupole[6] = 0.0000000e+00;
oxygenMolecularQuadrupole[7] = 0.0000000e+00;
oxygenMolecularQuadrupole[8] = 3.6226356e-05;
std::vector<double> hydrogenMolecularDipole(3);
std::vector<double> hydrogenMolecularQuadrupole(9);
hydrogenMolecularDipole[0] = -2.0420949e-03;
hydrogenMolecularDipole[1] = 0.0000000e+00;
hydrogenMolecularDipole[2] = -3.0787530e-03;
hydrogenMolecularQuadrupole[0] = -3.4284825e-05;
hydrogenMolecularQuadrupole[1] = 0.0000000e+00;
hydrogenMolecularQuadrupole[2] = -1.8948597e-06;
hydrogenMolecularQuadrupole[3] = 0.0000000e+00;
hydrogenMolecularQuadrupole[4] = -1.0024088e-04;
hydrogenMolecularQuadrupole[5] = 0.0000000e+00;
hydrogenMolecularQuadrupole[6] = -1.8948597e-06;
hydrogenMolecularQuadrupole[7] = 0.0000000e+00;
hydrogenMolecularQuadrupole[8] = 1.3452570e-04;
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
amoebaMultipoleForce->addParticle( -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, jj+1, jj+2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+2, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+1, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
}
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( -8.7387270e-01, 5.3220410e-01, 7.4214000e-03 );
positions[1] = Vec3( -9.6050090e-01, 5.1173410e-01, -2.2202700e-02 );
positions[2] = Vec3( -8.5985900e-01, 4.9658230e-01, 1.0283390e-01 );
positions[3] = Vec3( 9.1767100e-02, -7.8956650e-01, 4.3804200e-01 );
positions[4] = Vec3( 1.2333420e-01, -7.0267430e-01, 4.2611550e-01 );
positions[5] = Vec3( 1.7267090e-01, -8.2320810e-01, 4.8124750e-01 );
positions[6] = Vec3( 8.6290110e-01, 6.2153500e-02, 4.1280850e-01 );
positions[7] = Vec3( 8.6385200e-01, 1.2684730e-01, 3.3887060e-01 );
positions[8] = Vec3( 9.5063550e-01, 5.3173300e-02, 4.4799160e-01 );
positions[9] = Vec3( 5.0844930e-01, 2.8684740e-01, -6.9293750e-01 );
positions[10] = Vec3( 6.0459330e-01, 3.0620510e-01, -7.0100130e-01 );
positions[11] = Vec3( 5.0590640e-01, 1.8880920e-01, -6.8813470e-01 );
system.addForce(amoebaMultipoleForce);
std::string platformName;
platformName = "Reference";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName( platformName ) );
context.setPositions(positions);
// traceless quadrupole
try {
oxygenMolecularQuadrupole[4] += 0.1;
amoebaMultipoleForce->setMultipoleParameters( 0, -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, 1, 2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
State state = context.getState(State::Forces | State::Energy);
std::stringstream buffer;
buffer << "Exception not thrown for quadrupole tensor w/ nonzero trace.";
throw OpenMMException(buffer.str());
} catch(const std::exception& e) {
}
oxygenMolecularQuadrupole[4] -= 0.1;
// symmetric quadrupole
// XY and YX components
try {
oxygenMolecularQuadrupole[1] += 0.1;
amoebaMultipoleForce->setMultipoleParameters( 0, -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, 1, 2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
State state = context.getState(State::Forces | State::Energy);
std::stringstream buffer;
buffer << "Exception not thrown for quadrupole tensor w/ nonzero trace.";
throw OpenMMException(buffer.str());
} catch(const std::exception& e) {
}
oxygenMolecularQuadrupole[1] -= 0.1;
// XZ and ZX components
try {
oxygenMolecularQuadrupole[2] += 0.1;
amoebaMultipoleForce->setMultipoleParameters( 0, -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, 1, 2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
State state = context.getState(State::Forces | State::Energy);
std::stringstream buffer;
buffer << "Exception not thrown for quadrupole tensor w/ nonzero trace.";
throw OpenMMException(buffer.str());
} catch(const std::exception& e) {
}
oxygenMolecularQuadrupole[2] -= 0.1;
// YZ and ZY components
try {
oxygenMolecularQuadrupole[5] += 0.1;
amoebaMultipoleForce->setMultipoleParameters( 0, -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, 1, 2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
State state = context.getState(State::Forces | State::Energy);
std::stringstream buffer;
buffer << "Exception not thrown for quadrupole tensor w/ nonzero trace.";
throw OpenMMException(buffer.str());
} catch(const std::exception& e) {
}
oxygenMolecularQuadrupole[5] -= 0.1;
}
// setup for box of 2 water molecules and 3 ions
// this method does too much; I tried passing the context ptr back to
// the tests methods, but the tests would seg fault w/ a bad_alloc error
static void setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::NonbondedMethod nonbondedMethod,
AmoebaMultipoleForce::PolarizationType polarizationType,
double cutoff, int inputPmeGridDimension, std::string testName,
std::vector<Vec3>& forces, double& energy, FILE* log ){
// beginning of Multipole setup
System system;
// box dimensions
double boxDimensions[3] = { 6.7538, 7.2977, 7.4897 };
Vec3 a( boxDimensions[0], 0.0, 0.0 );
Vec3 b( 0.0, boxDimensions[1], 0.0 );
Vec3 c( 0.0, 0.0, boxDimensions[2] );
system.setDefaultPeriodicBoxVectors( a, b, c );
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
int numberOfParticles = 8;
int numberOfWaters = 2;
int numberOfIons = numberOfParticles - numberOfWaters*3;
amoebaMultipoleForce->setNonbondedMethod( nonbondedMethod );
amoebaMultipoleForce->setPolarizationType( polarizationType );
amoebaMultipoleForce->setCutoffDistance( cutoff );
amoebaMultipoleForce->setMutualInducedTargetEpsilon( 1.0e-06 );
amoebaMultipoleForce->setMutualInducedMaxIterations( 500 );
amoebaMultipoleForce->setAEwald( 5.4459052e+00 );
amoebaMultipoleForce->setEwaldErrorTolerance( 1.0e-05 );
std::vector<int> pmeGridDimension( 3 );
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2] = inputPmeGridDimension;
amoebaMultipoleForce->setPmeGridDimensions( pmeGridDimension );
// 2 ions
system.addParticle( 3.5453000e+01 );
system.addParticle( 2.2990000e+01 );
std::vector<double> ionDipole(3);
std::vector<double> ionQuadrupole(9);
ionDipole[0] = 0.0000000e+00;
ionDipole[1] = 0.0000000e+00;
ionDipole[2] = 0.0000000e+00;
ionQuadrupole[0] = 0.0000000e+00;
ionQuadrupole[1] = 0.0000000e+00;
ionQuadrupole[2] = 0.0000000e+00;
ionQuadrupole[3] = 0.0000000e+00;
ionQuadrupole[4] = 0.0000000e+00;
ionQuadrupole[5] = 0.0000000e+00;
ionQuadrupole[6] = 0.0000000e+00;
ionQuadrupole[7] = 0.0000000e+00;
ionQuadrupole[8] = 0.0000000e+00;
amoebaMultipoleForce->addParticle( -1.0e+00, ionDipole, ionQuadrupole, 5, -1, -1, -1, 3.90e-01, 3.9842202e-01, 4.00e-03 );
amoebaMultipoleForce->addParticle( 1.0e+00, ionDipole, ionQuadrupole, 5, -1, -1, -1, 3.90e-01, 2.2209062e-01, 1.20e-04 );
// waters
for( unsigned int jj = 2; jj < numberOfParticles; jj += 3 ){
system.addParticle( 1.5999000e+01 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
}
std::vector<double> oxygenMolecularDipole(3);
std::vector<double> oxygenMolecularQuadrupole(9);
oxygenMolecularDipole[0] = 0.0000000e+00;
oxygenMolecularDipole[1] = 0.0000000e+00;
oxygenMolecularDipole[2] = 7.5561214e-03;
oxygenMolecularQuadrupole[0] = 3.5403072e-04;
oxygenMolecularQuadrupole[1] = 0.0000000e+00;
oxygenMolecularQuadrupole[2] = 0.0000000e+00;
oxygenMolecularQuadrupole[3] = 0.0000000e+00;
oxygenMolecularQuadrupole[4] = -3.9025708e-04;
oxygenMolecularQuadrupole[5] = 0.0000000e+00;
oxygenMolecularQuadrupole[6] = 0.0000000e+00;
oxygenMolecularQuadrupole[7] = 0.0000000e+00;
oxygenMolecularQuadrupole[8] = 3.6226356e-05;
std::vector<double> hydrogenMolecularDipole(3);
std::vector<double> hydrogenMolecularQuadrupole(9);
hydrogenMolecularDipole[0] = -2.0420949e-03;
hydrogenMolecularDipole[1] = 0.0000000e+00;
hydrogenMolecularDipole[2] = -3.0787530e-03;
hydrogenMolecularQuadrupole[0] = -3.4284825e-05;
hydrogenMolecularQuadrupole[1] = 0.0000000e+00;
hydrogenMolecularQuadrupole[2] = -1.8948597e-06;
hydrogenMolecularQuadrupole[3] = 0.0000000e+00;
hydrogenMolecularQuadrupole[4] = -1.0024088e-04;
hydrogenMolecularQuadrupole[5] = 0.0000000e+00;
hydrogenMolecularQuadrupole[6] = -1.8948597e-06;
hydrogenMolecularQuadrupole[7] = 0.0000000e+00;
hydrogenMolecularQuadrupole[8] = 1.3452570e-04;
for( unsigned int jj = 2; jj < numberOfParticles; jj += 3 ){
amoebaMultipoleForce->addParticle( -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, jj+1, jj+2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+2, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+1, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
}
// CovalentMaps
std::vector< int > covalentMap;
covalentMap.resize(0);
covalentMap.push_back( 0 );
amoebaMultipoleForce->setCovalentMap( 0, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( 1 );
amoebaMultipoleForce->setCovalentMap( 1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
for( unsigned int jj = 2; jj < numberOfParticles; jj += 3 ){
covalentMap.resize(0);
covalentMap.push_back( jj+1 );
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj );
covalentMap.push_back( jj+1 );
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj+1 );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
}
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( -1.4364000e+00, -1.2848000e+00, 5.1940000e-01 );
positions[1] = Vec3( -3.2644000e+00, 2.3620000e+00, 1.3643000e+00 );
positions[2] = Vec3( -2.3780000e+00, 1.8976000e+00, -1.5921000e+00 );
positions[3] = Vec3( -2.3485183e+00, 1.8296632e+00, -1.5310146e+00 );
positions[4] = Vec3( -2.3784362e+00, 1.8623910e+00, -1.6814092e+00 );
positions[5] = Vec3( -2.1821000e+00, -1.0808000e+00, 2.9547000e+00 );
positions[6] = Vec3( -2.1198155e+00, -1.0925202e+00, 2.8825940e+00 );
positions[7] = Vec3( -2.1537255e+00, -1.0076218e+00, 3.0099797e+00 );
system.addForce(amoebaMultipoleForce);
std::string platformName;
platformName = "Reference";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context = Context(system, integrator, Platform::getPlatformByName( platformName ) );
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
forces = state.getForces();
energy = state.getPotentialEnergy();
return;
}
// test multipole mutual polarization using PME for system comprised of 2 ions and 2 waters
static void testMultipoleIonsAndWaterPMEDirectPolarization( FILE* log ) {
std::string testName = "testMultipoleIonsAndWaterDirectPolarization";
int numberOfParticles = 8;
int inputPmeGridDimension = 64;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Direct,
cutoff, inputPmeGridDimension, testName, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = -4.6859568e+01;
expectedForces[0] = Vec3( -9.1266563e+00, 1.5193632e+01, -4.0047974e+00 );
expectedForces[1] = Vec3( -1.0497973e+00, 1.4622548e+01, 1.1789324e+01 );
expectedForces[2] = Vec3( -3.2564644e+00, 6.5325105e+00, -2.9698616e+00 );
expectedForces[3] = Vec3( 3.0687040e+00, -8.4253665e-01, -3.4081010e+00 );
expectedForces[4] = Vec3( 1.1407201e+00, -3.1491550e+00, -1.1326031e+00 );
expectedForces[5] = Vec3( -6.1046529e+00, 9.5686061e-01, 1.1506333e-01 );
expectedForces[6] = Vec3( 1.9275403e+00, -5.6007439e-01, -4.8387346e+00 );
expectedForces[7] = Vec3( 4.0644209e+00, -3.3666305e+00, -1.7022384e+00 );
double tolerance = 5.0e-04;
compareForceNormsEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test multipole mutual polarization using PME for system comprised of 2 ions and 2 waters
static void testMultipoleIonsAndWaterPMEMutualPolarization( FILE* log ) {
std::string testName = "testMultipoleIonsAndWaterMutualPolarization";
int numberOfParticles = 8;
int inputPmeGridDimension = 64;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
std::vector<Vec3> inputGrid;
setupAndGetForcesEnergyMultipoleIonsAndWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName, forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = -4.6859424e+01;
expectedForces[0] = Vec3( -9.1272358e+00, 1.5191516e+01, -4.0058826e+00 );
expectedForces[1] = Vec3( -1.0497156e+00, 1.4622425e+01, 1.1789420e+01 );
expectedForces[2] = Vec3( -3.2560478e+00, 6.5289712e+00, -2.9779483e+00 );
expectedForces[3] = Vec3( 3.0672153e+00, -8.4407797e-01, -3.4094884e+00 );
expectedForces[4] = Vec3( 1.1382586e+00, -3.1512949e+00, -1.1387028e+00 );
expectedForces[5] = Vec3( -6.1050295e+00, 9.5345692e-01, 1.1488832e-01 );
expectedForces[6] = Vec3( 1.9319945e+00, -5.5747599e-01, -4.8469044e+00 );
expectedForces[7] = Vec3( 4.0622614e+00, -3.3687594e+00, -1.6986575e+00 );
//double tolerance = 1.0e-03;
//compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
double tolerance = 5.0e-04;
compareForceNormsEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// setup for box of 216 water molecules -- used to test PME
static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::NonbondedMethod nonbondedMethod,
AmoebaMultipoleForce::PolarizationType polarizationType,
double cutoff, int inputPmeGridDimension, std::string& testName,
std::vector<Vec3>& forces, double& energy,
std::vector< double >& outputMultipoleMoments,
std::vector< Vec3 >& inputGrid,
std::vector< double >& outputGridPotential, FILE* log ){
// beginning of Multipole setup
System system;
// box dimensions
double boxDimension = 1.8643;
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 );
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
int numberOfParticles = 648;
amoebaMultipoleForce->setNonbondedMethod( nonbondedMethod );
amoebaMultipoleForce->setPolarizationType( polarizationType );
amoebaMultipoleForce->setCutoffDistance( cutoff );
amoebaMultipoleForce->setMutualInducedTargetEpsilon( 1.0e-06 );
amoebaMultipoleForce->setMutualInducedMaxIterations( 500 );
amoebaMultipoleForce->setAEwald( 5.4459052e+00 );
amoebaMultipoleForce->setEwaldErrorTolerance( 1.0e-04 );
std::vector<int> pmeGridDimension( 3 );
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2] = inputPmeGridDimension;
amoebaMultipoleForce->setPmeGridDimensions( pmeGridDimension );
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
system.addParticle( 1.5995000e+01 );
system.addParticle( 1.0080000e+00 );
system.addParticle( 1.0080000e+00 );
}
std::vector<double> oxygenMolecularDipole(3);
std::vector<double> oxygenMolecularQuadrupole(9);
oxygenMolecularDipole[0] = 0.0000000e+00;
oxygenMolecularDipole[1] = 0.0000000e+00;
oxygenMolecularDipole[2] = 7.5561214e-03;
oxygenMolecularQuadrupole[0] = 3.5403072e-04;
oxygenMolecularQuadrupole[1] = 0.0000000e+00;
oxygenMolecularQuadrupole[2] = 0.0000000e+00;
oxygenMolecularQuadrupole[3] = 0.0000000e+00;
oxygenMolecularQuadrupole[4] = -3.9025708e-04;
oxygenMolecularQuadrupole[5] = 0.0000000e+00;
oxygenMolecularQuadrupole[6] = 0.0000000e+00;
oxygenMolecularQuadrupole[7] = 0.0000000e+00;
oxygenMolecularQuadrupole[8] = 3.6226356e-05;
std::vector<double> hydrogenMolecularDipole(3);
std::vector<double> hydrogenMolecularQuadrupole(9);
hydrogenMolecularDipole[0] = -2.0420949e-03;
hydrogenMolecularDipole[1] = 0.0000000e+00;
hydrogenMolecularDipole[2] = -3.0787530e-03;
hydrogenMolecularQuadrupole[0] = -3.4284825e-05;
hydrogenMolecularQuadrupole[1] = 0.0000000e+00;
hydrogenMolecularQuadrupole[2] = -1.8948597e-06;
hydrogenMolecularQuadrupole[3] = 0.0000000e+00;
hydrogenMolecularQuadrupole[4] = -1.0024088e-04;
hydrogenMolecularQuadrupole[5] = 0.0000000e+00;
hydrogenMolecularQuadrupole[6] = -1.8948597e-06;
hydrogenMolecularQuadrupole[7] = 0.0000000e+00;
hydrogenMolecularQuadrupole[8] = 1.3452570e-04;
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
amoebaMultipoleForce->addParticle( -5.1966000e-01, oxygenMolecularDipole, oxygenMolecularQuadrupole, 1, jj+1, jj+2, -1,
3.9000000e-01, 3.0698765e-01, 8.3700000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+2, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
amoebaMultipoleForce->addParticle( 2.5983000e-01, hydrogenMolecularDipole, hydrogenMolecularQuadrupole, 0, jj, jj+1, -1,
3.9000000e-01, 2.8135002e-01, 4.9600000e-04 );
}
// CovalentMaps
std::vector< int > covalentMap;
for( unsigned int jj = 0; jj < numberOfParticles; jj += 3 ){
covalentMap.resize(0);
covalentMap.push_back( jj+1 );
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj );
covalentMap.push_back( jj+1 );
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(4), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(0), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj+2 );
amoebaMultipoleForce->setCovalentMap( jj+1, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
covalentMap.resize(0);
covalentMap.push_back( jj+1 );
amoebaMultipoleForce->setCovalentMap( jj+2, static_cast<OpenMM::AmoebaMultipoleForce::CovalentType>(1), covalentMap );
}
system.addForce(amoebaMultipoleForce);
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 );
positions[41] = Vec3( 4.3953600e-01, 5.9208230e-01, 7.5268270e-01 );
positions[42] = Vec3( 3.2500410e-01, 4.5615770e-01, -2.5643980e-01 );
positions[43] = Vec3( 3.7432790e-01, 4.5313140e-01, -3.3754880e-01 );
positions[44] = Vec3( 2.6987370e-01, 5.3785040e-01, -2.4860760e-01 );
positions[45] = Vec3( 5.6184630e-01, 5.2015900e-01, 6.3763990e-01 );
positions[46] = Vec3( 5.6189080e-01, 5.6140190e-01, 5.5312940e-01 );
positions[47] = Vec3( 5.4901540e-01, 4.2688810e-01, 6.2109450e-01 );
positions[48] = Vec3( -8.7750980e-01, 6.9408570e-01, -6.1784650e-01 );
positions[49] = Vec3( -8.2179580e-01, 7.3187880e-01, -5.4705510e-01 );
positions[50] = Vec3( -9.0362240e-01, 7.7367480e-01, -6.6488210e-01 );
positions[51] = Vec3( -6.9406820e-01, 2.2491740e-01, 7.1940890e-01 );
positions[52] = Vec3( -7.3674620e-01, 2.2091000e-01, 6.3486690e-01 );
positions[53] = Vec3( -7.4149900e-01, 2.8970280e-01, 7.7200060e-01 );
positions[54] = Vec3( 4.8285280e-01, -1.8445100e-02, 3.1521130e-01 );
positions[55] = Vec3( 5.5574910e-01, 2.4338500e-02, 2.7236750e-01 );
positions[56] = Vec3( 4.1347360e-01, 5.0063500e-02, 3.2371450e-01 );
positions[57] = Vec3( -2.2024800e-01, -3.1071870e-01, 9.1706370e-01 );
positions[58] = Vec3( -2.3195790e-01, -4.0722320e-01, 9.2465160e-01 );
positions[59] = Vec3( -2.8015290e-01, -2.9349640e-01, 8.4209880e-01 );
positions[60] = Vec3( 1.6893780e-01, 6.6734280e-01, -2.4352040e-01 );
positions[61] = Vec3( 1.9716270e-01, 7.5186390e-01, -2.0536790e-01 );
positions[62] = Vec3( 8.7430700e-02, 6.4225300e-01, -1.9539020e-01 );
positions[63] = Vec3( -9.0804840e-01, -6.2437310e-01, -8.8188300e-02 );
positions[64] = Vec3( -8.6732940e-01, -7.0428590e-01, -4.8030200e-02 );
positions[65] = Vec3( -8.3644480e-01, -5.8139450e-01, -1.3828190e-01 );
positions[66] = Vec3( -8.6567760e-01, -8.6537570e-01, 5.6295900e-02 );
positions[67] = Vec3( -8.1778220e-01, -9.4654890e-01, 8.4163600e-02 );
positions[68] = Vec3( -9.4534460e-01, -8.6858770e-01, 1.0560810e-01 );
positions[69] = Vec3( -5.7716930e-01, -2.6316670e-01, -4.5880740e-01 );
positions[70] = Vec3( -5.4569620e-01, -3.1693230e-01, -5.2720970e-01 );
positions[71] = Vec3( -5.5496000e-01, -1.7071220e-01, -4.7392400e-01 );
positions[72] = Vec3( 7.2367810e-01, -8.4678300e-01, -6.9502250e-01 );
positions[73] = Vec3( 7.9899670e-01, -8.9648580e-01, -7.2759260e-01 );
positions[74] = Vec3( 7.5075030e-01, -8.1725850e-01, -6.0600380e-01 );
positions[75] = Vec3( -2.3769060e-01, -6.2523350e-01, 1.2921080e-01 );
positions[76] = Vec3( -1.8309420e-01, -6.2163180e-01, 4.8693900e-02 );
positions[77] = Vec3( -2.3929030e-01, -5.3708810e-01, 1.6453540e-01 );
positions[78] = Vec3( 8.3347800e-02, -5.0189060e-01, 5.4317800e-01 );
positions[79] = Vec3( 1.0917180e-01, -5.7641330e-01, 4.8632230e-01 );
positions[80] = Vec3( 1.4837200e-02, -5.5084220e-01, 5.9546910e-01 );
positions[81] = Vec3( 7.4250070e-01, -2.7418580e-01, 8.3795900e-02 );
positions[82] = Vec3( 6.8666720e-01, -2.4554090e-01, 1.6206940e-01 );
positions[83] = Vec3( 7.1516850e-01, -3.6419530e-01, 7.2493400e-02 );
positions[84] = Vec3( -2.5059100e-02, 8.6314620e-01, 2.2861410e-01 );
positions[85] = Vec3( 9.6445000e-03, 9.0720400e-01, 1.4964290e-01 );
positions[86] = Vec3( 4.5097900e-02, 8.7155360e-01, 2.9051950e-01 );
positions[87] = Vec3( 4.7779490e-01, 9.0242640e-01, 8.2515620e-01 );
positions[88] = Vec3( 4.3957480e-01, 8.0786830e-01, 8.2489220e-01 );
positions[89] = Vec3( 4.6833310e-01, 9.2867710e-01, 9.1788160e-01 );
positions[90] = Vec3( 8.2204140e-01, 9.0145630e-01, -2.5081510e-01 );
positions[91] = Vec3( 8.5191840e-01, 8.1397830e-01, -2.2168590e-01 );
positions[92] = Vec3( 7.6397810e-01, 9.2011290e-01, -1.8137750e-01 );
positions[93] = Vec3( -7.9443650e-01, 1.7601300e-01, 4.6436790e-01 );
positions[94] = Vec3( -7.9212150e-01, 2.3533020e-01, 3.8657500e-01 );
positions[95] = Vec3( -8.7057070e-01, 1.1288830e-01, 4.4595260e-01 );
positions[96] = Vec3( 3.2425690e-01, 3.8214720e-01, -8.2471120e-01 );
positions[97] = Vec3( 2.8321830e-01, 4.2912450e-01, -7.4875880e-01 );
positions[98] = Vec3( 2.7681870e-01, 2.9837230e-01, -8.2620080e-01 );
positions[99] = Vec3( 7.5575820e-01, -8.9620900e-01, 2.3680670e-01 );
positions[100] = Vec3( 6.6600420e-01, -8.7027760e-01, 2.7104280e-01 );
positions[101] = Vec3( 8.1544110e-01, -9.1190240e-01, 3.1149610e-01 );
positions[102] = Vec3( -8.4248740e-01, 3.5007110e-01, -4.4389740e-01 );
positions[103] = Vec3( -7.5693800e-01, 3.9510690e-01, -4.4710480e-01 );
positions[104] = Vec3( -8.6984880e-01, 3.5457480e-01, -5.3702920e-01 );
positions[105] = Vec3( 3.8837250e-01, -4.8496240e-01, 6.5322550e-01 );
positions[106] = Vec3( 4.1237110e-01, -4.0401080e-01, 7.0255980e-01 );
positions[107] = Vec3( 3.0065040e-01, -4.6399160e-01, 6.0513040e-01 );
positions[108] = Vec3( 6.2063930e-01, -5.0831230e-01, 4.9540430e-01 );
positions[109] = Vec3( 6.8959700e-01, -5.3506820e-01, 5.6328860e-01 );
positions[110] = Vec3( 5.3663630e-01, -5.1121830e-01, 5.4640900e-01 );
positions[111] = Vec3( 7.0354670e-01, -5.1748580e-01, -7.3878700e-02 );
positions[112] = Vec3( 7.8529450e-01, -5.6535940e-01, -9.5943500e-02 );
positions[113] = Vec3( 6.7807440e-01, -4.7921810e-01, -1.6187590e-01 );
positions[114] = Vec3( -4.4116790e-01, -4.7749880e-01, 3.0876830e-01 );
positions[115] = Vec3( -5.0645290e-01, -4.1075220e-01, 3.1159470e-01 );
positions[116] = Vec3( -4.6594720e-01, -5.2568230e-01, 3.8755370e-01 );
positions[117] = Vec3( -9.1937480e-01, -5.8400000e-05, -2.5359570e-01 );
positions[118] = Vec3( -8.5894750e-01, -7.0402500e-02, -2.2230370e-01 );
positions[119] = Vec3( -8.7441760e-01, 8.3170500e-02, -2.3447490e-01 );
positions[120] = Vec3( 5.0867290e-01, 2.3568780e-01, 5.5935510e-01 );
positions[121] = Vec3( 4.1446460e-01, 2.6088930e-01, 5.8683440e-01 );
positions[122] = Vec3( 5.1853820e-01, 1.4937830e-01, 5.8561390e-01 );
positions[123] = Vec3( -4.6831090e-01, -6.1465890e-01, -1.6794620e-01 );
positions[124] = Vec3( -4.8688540e-01, -5.9611250e-01, -7.4636500e-02 );
positions[125] = Vec3( -4.9162010e-01, -7.0497770e-01, -1.8127910e-01 );
positions[126] = Vec3( -3.1791800e-01, -5.4450000e-03, -3.6397680e-01 );
positions[127] = Vec3( -2.2253910e-01, -2.4457600e-02, -3.5240990e-01 );
positions[128] = Vec3( -3.6044390e-01, -3.5065000e-02, -2.8414310e-01 );
positions[129] = Vec3( 1.0461140e-01, 2.6758700e-01, -2.2684050e-01 );
positions[130] = Vec3( 1.8426490e-01, 3.2453330e-01, -2.3574350e-01 );
positions[131] = Vec3( 1.0569370e-01, 2.3628020e-01, -1.3834830e-01 );
positions[132] = Vec3( -1.4119340e-01, 4.1653970e-01, -2.7320250e-01 );
positions[133] = Vec3( -5.2065100e-02, 3.6979030e-01, -2.6662970e-01 );
positions[134] = Vec3( -1.3834110e-01, 4.7690560e-01, -1.9435870e-01 );
positions[135] = Vec3( -7.6602450e-01, -2.1216400e-01, -1.9516640e-01 );
positions[136] = Vec3( -8.0191290e-01, -2.8391260e-01, -1.3557910e-01 );
positions[137] = Vec3( -7.4415500e-01, -2.6044280e-01, -2.8169590e-01 );
positions[138] = Vec3( -1.3600310e-01, 1.9674000e-01, 2.0349610e-01 );
positions[139] = Vec3( -1.6201050e-01, 2.8693750e-01, 2.3123820e-01 );
positions[140] = Vec3( -2.1785650e-01, 1.4514420e-01, 1.9201990e-01 );
positions[141] = Vec3( 6.2897820e-01, -4.2302590e-01, -7.6557210e-01 );
positions[142] = Vec3( 6.2334100e-01, -4.4471660e-01, -6.7174140e-01 );
positions[143] = Vec3( 6.3346670e-01, -5.0696850e-01, -8.0495300e-01 );
positions[144] = Vec3( 9.1588260e-01, -3.9845200e-02, 3.5189180e-01 );
positions[145] = Vec3( 9.8891550e-01, -4.4673900e-02, 2.9156120e-01 );
positions[146] = Vec3( 8.4126090e-01, -2.2841000e-03, 2.9707980e-01 );
positions[147] = Vec3( 4.8470900e-01, -8.2561400e-02, 6.0082980e-01 );
positions[148] = Vec3( 3.9021850e-01, -6.2932500e-02, 6.0195610e-01 );
positions[149] = Vec3( 5.0563070e-01, -7.9866200e-02, 5.0777230e-01 );
positions[150] = Vec3( -7.2845180e-01, -3.4650580e-01, 7.5973620e-01 );
positions[151] = Vec3( -7.6073760e-01, -3.6974690e-01, 6.7323450e-01 );
positions[152] = Vec3( -7.1326740e-01, -2.4916760e-01, 7.5651020e-01 );
positions[153] = Vec3( -3.0896820e-01, -3.8029640e-01, 6.5520670e-01 );
positions[154] = Vec3( -3.5019560e-01, -4.5571260e-01, 6.1040330e-01 );
positions[155] = Vec3( -2.8479430e-01, -3.2175460e-01, 5.7933340e-01 );
positions[156] = Vec3( -6.2826700e-02, -6.4315900e-02, -6.8812300e-02 );
positions[157] = Vec3( -7.4971500e-02, 1.9900000e-02, -1.8191100e-02 );
positions[158] = Vec3( 3.2478400e-02, -8.8932300e-02, -5.6413600e-02 );
positions[159] = Vec3( 1.1667520e-01, -6.6784990e-01, 1.1452860e-01 );
positions[160] = Vec3( 6.5194200e-02, -7.3080350e-01, 6.5294000e-02 );
positions[161] = Vec3( 1.6133150e-01, -6.1778770e-01, 4.7196600e-02 );
positions[162] = Vec3( 8.8627400e-02, -7.1850240e-01, 3.7581390e-01 );
positions[163] = Vec3( 1.2356120e-01, -8.0690930e-01, 3.7094210e-01 );
positions[164] = Vec3( 9.2028600e-02, -6.8313750e-01, 2.8412340e-01 );
positions[165] = Vec3( 2.1347270e-01, 8.4107000e-03, 6.0413030e-01 );
positions[166] = Vec3( 1.8845570e-01, 4.3251500e-02, 5.1600410e-01 );
positions[167] = Vec3( 1.6789670e-01, -7.6656800e-02, 6.0793520e-01 );
positions[168] = Vec3( 1.8425700e-02, 3.0164400e-02, 8.4213210e-01 );
positions[169] = Vec3( -7.1641800e-02, 4.1848500e-02, 8.7065260e-01 );
positions[170] = Vec3( 4.4510400e-02, -6.2982500e-02, 8.6373290e-01 );
positions[171] = Vec3( -3.1486750e-01, -1.9966860e-01, -5.7954700e-01 );
positions[172] = Vec3( -3.2321140e-01, -1.4613590e-01, -5.0133480e-01 );
positions[173] = Vec3( -3.4769180e-01, -1.4810900e-01, -6.5567720e-01 );
positions[174] = Vec3( 2.2013690e-01, -4.8207100e-02, -6.6169910e-01 );
positions[175] = Vec3( 1.3676160e-01, -9.4600100e-02, -6.4525960e-01 );
positions[176] = Vec3( 2.7051720e-01, -1.2158460e-01, -6.9535940e-01 );
positions[177] = Vec3( -1.5721060e-01, -2.0015580e-01, 4.8442010e-01 );
positions[178] = Vec3( -7.4675400e-02, -2.0952300e-01, 5.3560160e-01 );
positions[179] = Vec3( -1.8522760e-01, -1.0781560e-01, 5.0024110e-01 );
positions[180] = Vec3( 5.4002730e-01, 6.3800500e-01, -8.0040500e-01 );
positions[181] = Vec3( 5.0366070e-01, 7.1545920e-01, -7.5257350e-01 );
positions[182] = Vec3( 5.1480770e-01, 5.5941670e-01, -7.4903220e-01 );
positions[183] = Vec3( -6.3383580e-01, 5.7282910e-01, -1.7429980e-01 );
positions[184] = Vec3( -6.0668100e-01, 4.7712900e-01, -1.7677570e-01 );
positions[185] = Vec3( -5.6638740e-01, 6.1288510e-01, -2.2951390e-01 );
positions[186] = Vec3( -2.0998170e-01, -2.7747820e-01, 7.0579400e-02 );
positions[187] = Vec3( -1.4055440e-01, -3.0201380e-01, 1.3644740e-01 );
positions[188] = Vec3( -1.6881700e-01, -2.1818660e-01, 6.9733000e-03 );
positions[189] = Vec3( -7.6400000e-04, 5.6326380e-01, 1.4175360e-01 );
positions[190] = Vec3( -7.3688000e-02, 5.0031150e-01, 1.5514670e-01 );
positions[191] = Vec3( -2.5553000e-02, 6.4733770e-01, 1.7711800e-01 );
positions[192] = Vec3( 3.9595890e-01, -1.9078420e-01, -1.9708050e-01 );
positions[193] = Vec3( 4.3887020e-01, -1.5694200e-01, -1.1582060e-01 );
positions[194] = Vec3( 3.7635540e-01, -1.1834040e-01, -2.5323660e-01 );
positions[195] = Vec3( 3.9638900e-02, -2.4093090e-01, 8.9424300e-01 );
positions[196] = Vec3( -4.9643600e-02, -2.7156660e-01, 8.9962920e-01 );
positions[197] = Vec3( 8.4318200e-02, -2.7149840e-01, 9.7721820e-01 );
positions[198] = Vec3( -5.9039370e-01, -3.5975630e-01, -7.1984370e-01 );
positions[199] = Vec3( -5.3914870e-01, -4.0214860e-01, -7.8361060e-01 );
positions[200] = Vec3( -6.8562580e-01, -3.9051900e-01, -7.4071320e-01 );
positions[201] = Vec3( 4.7759800e-01, 3.2863960e-01, -5.4274200e-02 );
positions[202] = Vec3( 4.5034450e-01, 3.6680450e-01, -1.4201230e-01 );
positions[203] = Vec3( 4.3083410e-01, 3.8043410e-01, 1.5118500e-02 );
positions[204] = Vec3( 1.8100450e-01, 1.6674000e-01, -8.4907090e-01 );
positions[205] = Vec3( 1.0479500e-01, 1.5721720e-01, -9.0737790e-01 );
positions[206] = Vec3( 1.7365410e-01, 9.7140100e-02, -7.7842430e-01 );
positions[207] = Vec3( -6.9841710e-01, 8.5211760e-01, 4.9956020e-01 );
positions[208] = Vec3( -6.3194850e-01, 9.0336360e-01, 4.5467020e-01 );
positions[209] = Vec3( -6.7863830e-01, 7.5666570e-01, 5.1268950e-01 );
positions[210] = Vec3( 8.0356880e-01, -7.6669620e-01, 5.6240980e-01 );
positions[211] = Vec3( 8.9444390e-01, -7.9421520e-01, 5.4379860e-01 );
positions[212] = Vec3( 8.0061200e-01, -7.1151420e-01, 6.3743510e-01 );
positions[213] = Vec3( -2.3686380e-01, 4.4018650e-01, 2.7494630e-01 );
positions[214] = Vec3( -2.1006750e-01, 4.1932880e-01, 3.6593160e-01 );
positions[215] = Vec3( -3.2910900e-01, 4.6299420e-01, 2.7725190e-01 );
positions[216] = Vec3( 7.3324180e-01, 9.1021100e-02, 8.6347740e-01 );
positions[217] = Vec3( 6.4934460e-01, 5.3444800e-02, 8.7843600e-01 );
positions[218] = Vec3( 7.1407590e-01, 1.8691830e-01, 8.6323690e-01 );
positions[219] = Vec3( 3.6906600e-02, 1.4742360e-01, 4.0082880e-01 );
positions[220] = Vec3( -1.0515300e-02, 1.4450010e-01, 4.8531790e-01 );
positions[221] = Vec3( -3.6861400e-02, 1.5333190e-01, 3.3364650e-01 );
positions[222] = Vec3( 5.7666790e-01, -9.2075640e-01, 5.7305300e-01 );
positions[223] = Vec3( 5.4452540e-01, -9.3954290e-01, 6.5798160e-01 );
positions[224] = Vec3( 6.7020160e-01, -8.8052280e-01, 5.6852240e-01 );
positions[225] = Vec3( 4.1616300e-01, -2.3723450e-01, 7.8105700e-02 );
positions[226] = Vec3( 4.4947640e-01, -2.2465620e-01, 1.6469280e-01 );
positions[227] = Vec3( 3.6093380e-01, -3.1332780e-01, 7.1125100e-02 );
positions[228] = Vec3( -1.9830990e-01, -6.8678560e-01, -7.6648560e-01 );
positions[229] = Vec3( -1.1489950e-01, -6.8356660e-01, -8.2028210e-01 );
positions[230] = Vec3( -2.0935090e-01, -5.9618710e-01, -7.3178710e-01 );
positions[231] = Vec3( -4.3741650e-01, -7.8889500e-01, 1.7785560e-01 );
positions[232] = Vec3( -3.6424030e-01, -7.2995610e-01, 1.5380490e-01 );
positions[233] = Vec3( -5.0710310e-01, -7.4066850e-01, 1.3917790e-01 );
positions[234] = Vec3( 5.1605280e-01, 6.8521860e-01, 4.5545030e-01 );
positions[235] = Vec3( 5.3920960e-01, 7.6750670e-01, 4.8965960e-01 );
positions[236] = Vec3( 5.4441350e-01, 6.8153880e-01, 3.6305340e-01 );
positions[237] = Vec3( -9.1377180e-01, 9.0412110e-01, -8.0577110e-01 );
positions[238] = Vec3( -8.6299150e-01, 9.8552780e-01, -7.9463610e-01 );
positions[239] = Vec3( -9.1270510e-01, 8.7715830e-01, -9.0107170e-01 );
positions[240] = Vec3( -5.6874630e-01, -3.9330600e-02, 5.3540210e-01 );
positions[241] = Vec3( -6.0667690e-01, 3.6619200e-02, 4.9922460e-01 );
positions[242] = Vec3( -5.8307630e-01, -4.4694300e-02, 6.3380260e-01 );
positions[243] = Vec3( 1.0312020e-01, 2.2809180e-01, 5.7525600e-02 );
positions[244] = Vec3( 1.8161800e-02, 2.2164820e-01, 1.0293620e-01 );
positions[245] = Vec3( 1.4691520e-01, 3.0734480e-01, 9.4432600e-02 );
positions[246] = Vec3( -5.3437690e-01, -9.0689060e-01, -7.7012560e-01 );
positions[247] = Vec3( -6.0761130e-01, -8.5593580e-01, -8.0463440e-01 );
positions[248] = Vec3( -5.5313680e-01, -9.9745020e-01, -8.0224750e-01 );
positions[249] = Vec3( 1.7436730e-01, -4.6935620e-01, -7.7408150e-01 );
positions[250] = Vec3( 1.3315640e-01, -4.6856170e-01, -6.8363440e-01 );
positions[251] = Vec3( 2.3486700e-01, -3.9970620e-01, -7.7872930e-01 );
positions[252] = Vec3( 5.0382310e-01, 8.6391330e-01, -6.1751380e-01 );
positions[253] = Vec3( 5.7851670e-01, 9.1774780e-01, -6.3741940e-01 );
positions[254] = Vec3( 5.2100060e-01, 8.2278060e-01, -5.3449130e-01 );
positions[255] = Vec3( -2.3461000e-03, 8.8439120e-01, -3.5703750e-01 );
positions[256] = Vec3( -4.5869800e-02, 9.2025060e-01, -4.4264850e-01 );
positions[257] = Vec3( 7.7568300e-02, 8.3812640e-01, -3.7824790e-01 );
positions[258] = Vec3( -1.6677150e-01, -9.0353490e-01, -5.6323410e-01 );
positions[259] = Vec3( -1.5077930e-01, -8.7448310e-01, -6.5150250e-01 );
positions[260] = Vec3( -2.5054260e-01, -8.5746520e-01, -5.4471400e-01 );
positions[261] = Vec3( -1.0245710e-01, -4.1390500e-01, 2.9240710e-01 );
positions[262] = Vec3( -1.6375100e-01, -3.5806090e-01, 3.3803800e-01 );
positions[263] = Vec3( -3.4371600e-02, -4.4188880e-01, 3.6032470e-01 );
positions[264] = Vec3( 6.7721230e-01, -9.2755000e-01, -6.1695000e-03 );
positions[265] = Vec3( 6.3209610e-01, -8.4066740e-01, 1.5854000e-03 );
positions[266] = Vec3( 7.2195780e-01, -9.3506790e-01, 7.6821700e-02 );
positions[267] = Vec3( -5.2597410e-01, 5.0741940e-01, 2.8142130e-01 );
positions[268] = Vec3( -5.3172740e-01, 5.6506650e-01, 2.0013640e-01 );
positions[269] = Vec3( -5.9533220e-01, 4.4193270e-01, 2.6673520e-01 );
positions[270] = Vec3( 4.3852700e-02, -7.1092730e-01, -3.0056810e-01 );
positions[271] = Vec3( 1.2232900e-02, -6.7601300e-01, -2.1679320e-01 );
positions[272] = Vec3( 3.0039200e-02, -8.0474130e-01, -3.0050550e-01 );
positions[273] = Vec3( 4.7537430e-01, 6.7956000e-03, -8.8926760e-01 );
positions[274] = Vec3( 4.4972180e-01, -8.1937800e-02, -8.5037740e-01 );
positions[275] = Vec3( 3.9238110e-01, 5.4650000e-02, -9.0978500e-01 );
positions[276] = Vec3( 8.4526190e-01, -3.2384610e-01, 4.4702430e-01 );
positions[277] = Vec3( 8.5335920e-01, -2.3860050e-01, 4.1507690e-01 );
positions[278] = Vec3( 9.3799800e-01, -3.6222940e-01, 4.5249690e-01 );
positions[279] = Vec3( -8.5624140e-01, -3.3540460e-01, -5.3955060e-01 );
positions[280] = Vec3( -8.9833150e-01, -3.2177130e-01, -6.2636700e-01 );
positions[281] = Vec3( -7.6568080e-01, -3.0076830e-01, -5.3672910e-01 );
positions[282] = Vec3( -4.0866080e-01, -7.0070860e-01, 9.2586930e-01 );
positions[283] = Vec3( -4.5043520e-01, -7.7640050e-01, 9.7012510e-01 );
positions[284] = Vec3( -3.2086210e-01, -6.9414110e-01, 9.6526100e-01 );
positions[285] = Vec3( -2.9612090e-01, 2.9021400e-01, -4.6137730e-01 );
positions[286] = Vec3( -3.0085180e-01, 1.9752840e-01, -4.3159520e-01 );
positions[287] = Vec3( -2.4502340e-01, 3.3756140e-01, -3.9070450e-01 );
positions[288] = Vec3( -8.4956240e-01, -3.3051010e-01, 4.2215900e-02 );
positions[289] = Vec3( -8.2077940e-01, -3.9086690e-01, 1.1548590e-01 );
positions[290] = Vec3( -9.3822180e-01, -3.1618550e-01, 5.2894000e-02 );
positions[291] = Vec3( -8.6464030e-01, 7.5345250e-01, 1.9545370e-01 );
positions[292] = Vec3( -9.2073720e-01, 6.7584430e-01, 1.8998460e-01 );
positions[293] = Vec3( -8.9310500e-01, 7.8515510e-01, 2.8077440e-01 );
positions[294] = Vec3( 5.3248170e-01, 6.8435100e-02, -1.1431070e-01 );
positions[295] = Vec3( 6.1630600e-01, 5.7417300e-02, -6.9794300e-02 );
positions[296] = Vec3( 4.9275030e-01, 1.5234490e-01, -7.9235100e-02 );
positions[297] = Vec3( -3.0166400e-02, 3.6028840e-01, -9.2023940e-01 );
positions[298] = Vec3( 2.5390700e-02, 4.3355180e-01, -9.4581010e-01 );
positions[299] = Vec3( -1.2837900e-02, 3.5198820e-01, -8.2331230e-01 );
positions[300] = Vec3( -7.6094250e-01, -7.4142570e-01, -7.6415170e-01 );
positions[301] = Vec3( -7.5826150e-01, -6.8315050e-01, -8.4024930e-01 );
positions[302] = Vec3( -7.8169550e-01, -6.8557300e-01, -6.8728990e-01 );
positions[303] = Vec3( -7.1618050e-01, -8.6617600e-02, -7.8297100e-01 );
positions[304] = Vec3( -6.9164460e-01, -1.6643810e-01, -7.3660090e-01 );
positions[305] = Vec3( -8.1169890e-01, -8.6541300e-02, -7.7380060e-01 );
positions[306] = Vec3( 8.6280550e-01, -2.8731190e-01, -7.5013210e-01 );
positions[307] = Vec3( 8.4297110e-01, -2.0142080e-01, -7.9688520e-01 );
positions[308] = Vec3( 7.7553640e-01, -3.3421630e-01, -7.5754400e-01 );
positions[309] = Vec3( 2.9607200e-02, -6.7251560e-01, -9.1368960e-01 );
positions[310] = Vec3( 1.0909000e-03, -6.2708430e-01, -9.9528360e-01 );
positions[311] = Vec3( 8.0161300e-02, -5.9814710e-01, -8.7106130e-01 );
positions[312] = Vec3( -2.2829370e-01, 4.6661410e-01, 7.7985190e-01 );
positions[313] = Vec3( -2.4730820e-01, 5.6404020e-01, 7.8763210e-01 );
positions[314] = Vec3( -1.7899690e-01, 4.3324110e-01, 8.5622400e-01 );
positions[315] = Vec3( -5.1323270e-01, -2.6480150e-01, 7.2113100e-02 );
positions[316] = Vec3( -4.4180310e-01, -2.8480730e-01, 1.4166490e-01 );
positions[317] = Vec3( -5.5826690e-01, -3.4508980e-01, 5.6782300e-02 );
positions[318] = Vec3( 3.5970320e-01, -7.1101700e-01, -8.5706800e-01 );
positions[319] = Vec3( 3.5573750e-01, -6.6123030e-01, -7.7069560e-01 );
positions[320] = Vec3( 2.9308100e-01, -6.7738800e-01, -9.1162920e-01 );
positions[321] = Vec3( -8.6077820e-01, -8.3187420e-01, 3.5264550e-01 );
positions[322] = Vec3( -7.9919290e-01, -8.9965630e-01, 3.8875110e-01 );
positions[323] = Vec3( -8.4377450e-01, -8.2428940e-01, 2.5657630e-01 );
positions[324] = Vec3( -6.9407750e-01, 8.5240530e-01, -4.8975260e-01 );
positions[325] = Vec3( -6.0369970e-01, 8.2005830e-01, -4.7948010e-01 );
positions[326] = Vec3( -6.8257340e-01, 9.0158170e-01, -5.7057020e-01 );
positions[327] = Vec3( -8.6181560e-01, 2.1174420e-01, 3.2775000e-02 );
positions[328] = Vec3( -9.5070390e-01, 2.5868190e-01, 2.6787700e-02 );
positions[329] = Vec3( -8.8015990e-01, 1.3696510e-01, 9.1486900e-02 );
positions[330] = Vec3( -6.7034530e-01, -7.0959980e-01, 5.7197940e-01 );
positions[331] = Vec3( -6.3447070e-01, -7.7970770e-01, 5.1435410e-01 );
positions[332] = Vec3( -7.1147280e-01, -7.6230200e-01, 6.4084900e-01 );
positions[333] = Vec3( -4.2433970e-01, 1.6353470e-01, -7.5364040e-01 );
positions[334] = Vec3( -3.3715920e-01, 1.3734360e-01, -7.8660110e-01 );
positions[335] = Vec3( -4.5203330e-01, 2.3873860e-01, -8.1607320e-01 );
positions[336] = Vec3( -4.2091960e-01, -8.1633330e-01, -5.3063920e-01 );
positions[337] = Vec3( -4.2728590e-01, -7.1806470e-01, -5.4109270e-01 );
positions[338] = Vec3( -4.5013260e-01, -8.3810340e-01, -6.1998700e-01 );
positions[339] = Vec3( 6.0367930e-01, 3.3084920e-01, -8.4465460e-01 );
positions[340] = Vec3( 5.0455880e-01, 3.3698360e-01, -8.4011240e-01 );
positions[341] = Vec3( 6.2487550e-01, 2.4834360e-01, -8.0607210e-01 );
positions[342] = Vec3( 1.8546120e-01, -6.3282200e-02, 5.1304500e-02 );
positions[343] = Vec3( 2.8101390e-01, -7.7771500e-02, 5.1163200e-02 );
positions[344] = Vec3( 1.7127760e-01, 2.0996700e-02, 9.0574100e-02 );
positions[345] = Vec3( -3.5029200e-02, -7.9917400e-02, -3.4468400e-01 );
positions[346] = Vec3( -6.3903800e-02, -6.0213300e-02, -2.5206780e-01 );
positions[347] = Vec3( -4.6785200e-02, -1.7349570e-01, -3.5772680e-01 );
positions[348] = Vec3( 2.5567190e-01, 6.2355480e-01, 4.2852620e-01 );
positions[349] = Vec3( 1.9093710e-01, 6.4505930e-01, 4.9102940e-01 );
positions[350] = Vec3( 3.4540670e-01, 6.4937420e-01, 4.5902510e-01 );
positions[351] = Vec3( -7.3742490e-01, -8.7628820e-01, -2.6411710e-01 );
positions[352] = Vec3( -7.3220480e-01, -9.1540050e-01, -3.5104230e-01 );
positions[353] = Vec3( -7.9968040e-01, -9.2863850e-01, -2.1682500e-01 );
positions[354] = Vec3( 5.1017210e-01, -2.7173980e-01, 7.9174500e-01 );
positions[355] = Vec3( 5.1045830e-01, -2.0746280e-01, 7.2138780e-01 );
positions[356] = Vec3( 5.9967910e-01, -3.0815350e-01, 7.9296320e-01 );
positions[357] = Vec3( 6.1703300e-02, -6.0490320e-01, -5.4304490e-01 );
positions[358] = Vec3( 6.5202000e-03, -6.6388800e-01, -5.9525970e-01 );
positions[359] = Vec3( 6.2525700e-02, -6.3466150e-01, -4.5175130e-01 );
positions[360] = Vec3( -5.0181950e-01, 6.8138390e-01, -8.8794760e-01 );
positions[361] = Vec3( -4.0469720e-01, 6.5541180e-01, -8.8475300e-01 );
positions[362] = Vec3( -5.4953810e-01, 6.3245150e-01, -8.1669610e-01 );
positions[363] = Vec3( -3.5708340e-01, 8.1787480e-01, 1.0372050e-01 );
positions[364] = Vec3( -4.3575160e-01, 7.6657380e-01, 8.8357500e-02 );
positions[365] = Vec3( -3.8126100e-01, 9.1312250e-01, 1.2894930e-01 );
positions[366] = Vec3( -1.0889180e-01, 6.4289110e-01, -1.1000150e-01 );
positions[367] = Vec3( -9.5792300e-02, 6.5121590e-01, -1.2915400e-02 );
positions[368] = Vec3( -1.4253020e-01, 7.3532640e-01, -1.2649680e-01 );
positions[369] = Vec3( -8.0675190e-01, 3.8993580e-01, -9.3061890e-01 );
positions[370] = Vec3( -8.4285770e-01, 4.7693320e-01, -9.5868770e-01 );
positions[371] = Vec3( -7.4065520e-01, 4.1059110e-01, -8.6270860e-01 );
positions[372] = Vec3( -7.3221050e-01, -8.3486000e-02, 1.8651540e-01 );
positions[373] = Vec3( -6.6332990e-01, -2.5838100e-02, 1.5155080e-01 );
positions[374] = Vec3( -7.5939010e-01, -1.4675440e-01, 1.1813700e-01 );
positions[375] = Vec3( 6.1370510e-01, -3.7510720e-01, -2.9444790e-01 );
positions[376] = Vec3( 5.3141590e-01, -3.1971250e-01, -2.8369080e-01 );
positions[377] = Vec3( 6.7472620e-01, -3.0544670e-01, -3.2680390e-01 );
positions[378] = Vec3( 2.8333090e-01, 7.0116700e-01, 6.3582400e-02 );
positions[379] = Vec3( 2.3304950e-01, 7.8436370e-01, 8.8113000e-02 );
positions[380] = Vec3( 2.1603670e-01, 6.3345680e-01, 4.3706900e-02 );
positions[381] = Vec3( 3.4046290e-01, -5.8425160e-01, -5.8383960e-01 );
positions[382] = Vec3( 4.2396660e-01, -5.6867730e-01, -5.4787780e-01 );
positions[383] = Vec3( 2.7987870e-01, -5.6273080e-01, -5.1485370e-01 );
positions[384] = Vec3( 4.8651200e-01, 3.9384650e-01, -5.0852640e-01 );
positions[385] = Vec3( 4.8954070e-01, 2.9830160e-01, -5.1540010e-01 );
positions[386] = Vec3( 5.7513360e-01, 4.2777280e-01, -4.8094980e-01 );
positions[387] = Vec3( -4.9931530e-01, -8.6556710e-01, 4.1410020e-01 );
positions[388] = Vec3( -4.0971070e-01, -9.0364250e-01, 4.1539320e-01 );
positions[389] = Vec3( -5.0187830e-01, -8.1863570e-01, 3.2854240e-01 );
positions[390] = Vec3( -9.2923250e-01, -9.5140200e-02, 7.7175180e-01 );
positions[391] = Vec3( -1.0068535e+00, -4.9193300e-02, 8.1361050e-01 );
positions[392] = Vec3( -8.5382270e-01, -3.5167000e-02, 7.7988780e-01 );
positions[393] = Vec3( 5.8200510e-01, -2.7347380e-01, 3.2175080e-01 );
positions[394] = Vec3( 5.9114530e-01, -2.1232990e-01, 3.9188270e-01 );
positions[395] = Vec3( 6.2697690e-01, -3.5436570e-01, 3.5518080e-01 );
positions[396] = Vec3( -4.3869270e-01, 7.1030180e-01, -3.4435510e-01 );
positions[397] = Vec3( -3.5798370e-01, 6.6801330e-01, -3.8293170e-01 );
positions[398] = Vec3( -3.9584820e-01, 7.8582280e-01, -3.0015890e-01 );
positions[399] = Vec3( 3.0315060e-01, 2.0553140e-01, 3.3518590e-01 );
positions[400] = Vec3( 2.0466680e-01, 2.0029920e-01, 3.3800050e-01 );
positions[401] = Vec3( 3.1784090e-01, 2.6138240e-01, 4.0966770e-01 );
positions[402] = Vec3( 7.3144120e-01, 1.1861840e-01, 2.1872590e-01 );
positions[403] = Vec3( 6.9245610e-01, 2.0755440e-01, 2.3848660e-01 );
positions[404] = Vec3( 7.4250960e-01, 1.1063670e-01, 1.1673060e-01 );
positions[405] = Vec3( 3.0774670e-01, -6.7782260e-01, -6.9330000e-02 );
positions[406] = Vec3( 3.0161020e-01, -7.5652530e-01, -1.2627210e-01 );
positions[407] = Vec3( 3.7612340e-01, -6.9199170e-01, -2.0688000e-03 );
positions[408] = Vec3( 4.8241200e-02, 1.4991530e-01, -4.8562930e-01 );
positions[409] = Vec3( 7.0825700e-02, 1.7883510e-01, -4.0076820e-01 );
positions[410] = Vec3( -1.4581300e-02, 7.7868400e-02, -4.8044320e-01 );
positions[411] = Vec3( 2.6566210e-01, -4.7972300e-02, -3.9240060e-01 );
positions[412] = Vec3( 2.5708940e-01, -2.6958700e-02, -4.8906580e-01 );
positions[413] = Vec3( 1.8079360e-01, -1.7099600e-02, -3.5945650e-01 );
positions[414] = Vec3( 7.3593670e-01, 3.2192010e-01, 6.3185000e-03 );
positions[415] = Vec3( 7.5313070e-01, 3.1236830e-01, -9.0780600e-02 );
positions[416] = Vec3( 6.4125230e-01, 3.3242850e-01, 5.3072000e-03 );
positions[417] = Vec3( -7.2074000e-03, -2.1935180e-01, -6.7044710e-01 );
positions[418] = Vec3( -7.9916200e-02, -2.2604130e-01, -7.3330810e-01 );
positions[419] = Vec3( -3.2871000e-03, -2.9557560e-01, -6.1702790e-01 );
positions[420] = Vec3( 8.0182800e-01, 3.3340310e-01, -2.5836160e-01 );
positions[421] = Vec3( 8.9266890e-01, 3.1760310e-01, -2.9990300e-01 );
positions[422] = Vec3( 7.7135080e-01, 4.0881250e-01, -3.1490320e-01 );
positions[423] = Vec3( -3.1753700e-01, 3.7248900e-02, 5.0846140e-01 );
positions[424] = Vec3( -3.3276340e-01, 1.2794660e-01, 5.4135580e-01 );
positions[425] = Vec3( -4.0442920e-01, -2.1535000e-03, 5.2164500e-01 );
positions[426] = Vec3( 7.7089090e-01, -1.7749490e-01, -4.1090550e-01 );
positions[427] = Vec3( 8.0919970e-01, -9.9267700e-02, -3.6080690e-01 );
positions[428] = Vec3( 8.4794900e-01, -2.2265030e-01, -4.4286640e-01 );
positions[429] = Vec3( -5.0985980e-01, 6.5271910e-01, 5.1660950e-01 );
positions[430] = Vec3( -4.1891080e-01, 6.9500010e-01, 5.0933000e-01 );
positions[431] = Vec3( -5.2072650e-01, 6.0609800e-01, 4.2889530e-01 );
positions[432] = Vec3( 8.8931480e-01, -1.5854900e-02, -7.9057690e-01 );
positions[433] = Vec3( 8.4049130e-01, 2.2454500e-02, -7.1223150e-01 );
positions[434] = Vec3( 8.6392620e-01, 4.6002000e-02, -8.5696830e-01 );
positions[435] = Vec3( -4.2632820e-01, -5.4538160e-01, -5.2698140e-01 );
positions[436] = Vec3( -3.4047810e-01, -5.2088280e-01, -5.5637760e-01 );
positions[437] = Vec3( -4.9107950e-01, -5.2513960e-01, -5.9520410e-01 );
positions[438] = Vec3( 8.8830700e-01, 7.8506050e-01, 4.7420010e-01 );
positions[439] = Vec3( 9.6737760e-01, 8.0796480e-01, 5.2210120e-01 );
positions[440] = Vec3( 8.3449840e-01, 7.2694370e-01, 5.2968560e-01 );
positions[441] = Vec3( -3.0889500e-02, -5.4040860e-01, -7.7446500e-02 );
positions[442] = Vec3( 2.4910200e-02, -4.7046460e-01, -5.3187100e-02 );
positions[443] = Vec3( -1.0937030e-01, -5.1212170e-01, -1.2642620e-01 );
positions[444] = Vec3( 5.0722190e-01, -8.0898340e-01, 3.3208510e-01 );
positions[445] = Vec3( 5.1254280e-01, -8.4333670e-01, 4.2962250e-01 );
positions[446] = Vec3( 4.8459280e-01, -7.1548850e-01, 3.3664280e-01 );
positions[447] = Vec3( 7.0974400e-02, -8.6268490e-01, -7.2122900e-01 );
positions[448] = Vec3( 8.8211100e-02, -8.1266230e-01, -7.9698760e-01 );
positions[449] = Vec3( 1.4856180e-01, -8.7440360e-01, -6.6601020e-01 );
positions[450] = Vec3( -2.7264270e-01, 8.2117820e-01, 4.0979220e-01 );
positions[451] = Vec3( -1.8893860e-01, 7.8611730e-01, 4.4435560e-01 );
positions[452] = Vec3( -2.7256440e-01, 8.1557060e-01, 3.0746650e-01 );
positions[453] = Vec3( -2.3667600e-01, 7.0807760e-01, 9.0055470e-01 );
positions[454] = Vec3( -1.7087350e-01, 7.0278860e-01, 9.7330650e-01 );
positions[455] = Vec3( -2.2325560e-01, 8.0596230e-01, 8.7050690e-01 );
positions[456] = Vec3( 6.0904540e-01, -5.3471490e-01, -5.1588800e-01 );
positions[457] = Vec3( 6.6627390e-01, -6.1177680e-01, -4.9309950e-01 );
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 );
std::string platformName;
platformName = "Reference";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName( platformName ) );
context.setPositions(positions);
if( testName == "testSystemMultipoleMoments" ){
amoebaMultipoleForce->getSystemMultipoleMoments( context, outputMultipoleMoments );
} else if( testName == "testMultipoleGridPotential" ){
amoebaMultipoleForce->getElectrostaticPotential( inputGrid, context, outputGridPotential );
} else {
State state = context.getState(State::Forces | State::Energy);
forces = state.getForces();
energy = state.getPotentialEnergy();
}
return;
}
// test multipole mutual polarization using PME for box of water
static void testPMEMutualPolarizationLargeWater( FILE* log ) {
std::string testName = "testPMEMutualPolarizationLargeWater";
int numberOfParticles = 648;
int inputPmeGridDimension = 24;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
std::vector< double > outputMultipoleMoments;
std::vector< Vec3 > inputGrid;
std::vector< double > outputGridPotential;
setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName,
forces, energy, outputMultipoleMoments, inputGrid, outputGridPotential, log );
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = -1.3268930e+04;
expectedForces[0] = Vec3( -5.2764003e+02, 6.5154502e+02, 7.8683284e+02 );
expectedForces[1] = Vec3( 3.3391292e+02, -1.1162521e+03, -2.9173021e+02 );
expectedForces[2] = Vec3( 9.4613310e+01, -5.8988099e+01, -6.2871010e+02 );
expectedForces[3] = Vec3( -1.6179658e+03, 1.8222798e+02, -1.0373083e+02 );
expectedForces[4] = Vec3( 1.0177962e+03, 1.7118957e+02, 4.0084976e+02 );
expectedForces[5] = Vec3( 3.0582540e+02, -5.5215191e+02, 4.8287747e+01 );
expectedForces[6] = Vec3( -5.4931641e+01, -6.7689368e+02, -1.2260977e+03 );
expectedForces[7] = Vec3( -2.9961754e+02, 1.3602079e+03, -2.2087612e+02 );
expectedForces[8] = Vec3( -3.1788045e+02, -1.3540025e+02, 1.1250958e+03 );
expectedForces[9] = Vec3( 1.0275111e+03, 1.9279625e+02, -6.0872252e+02 );
expectedForces[10] = Vec3( -5.7512410e+02, -5.6280482e+01, 7.5039261e+02 );
expectedForces[11] = Vec3( -4.7291981e+02, -3.5875411e+01, 5.2335135e+00 );
expectedForces[12] = Vec3( -1.5619899e+02, -1.3743370e+02, 1.3587339e+03 );
expectedForces[13] = Vec3( -4.7423876e+02, 1.0032873e+02, -2.0875847e+02 );
expectedForces[14] = Vec3( 7.5621178e+02, 3.7979419e+01, -4.1221012e+02 );
expectedForces[15] = Vec3( 6.7318876e+02, 4.9937148e+02, 1.1665351e+03 );
expectedForces[16] = Vec3( -7.0858091e+01, 8.4758233e+01, -1.3126942e+03 );
expectedForces[17] = Vec3( -1.0636296e+03, -1.6254851e+02, -1.0982809e+02 );
expectedForces[18] = Vec3( -1.0249489e+03, 6.7073895e+02, -2.0754278e+02 );
expectedForces[19] = Vec3( 5.6396078e+02, -1.1702137e+03, 1.5324295e+02 );
expectedForces[20] = Vec3( 6.1635144e+02, 5.6122242e+02, -7.9410893e+01 );
expectedForces[21] = Vec3( -1.5785582e+02, -1.0857764e+03, -1.1010131e+03 );
expectedForces[22] = Vec3( 2.3733181e+01, 2.0158373e+02, 3.2583783e+02 );
expectedForces[23] = Vec3( 1.8855396e+02, 1.2408889e+03, 4.5759149e+02 );
expectedForces[24] = Vec3( 9.3643408e+02, -6.1331107e+01, -3.8601431e+02 );
expectedForces[25] = Vec3( -3.1972504e+02, -1.5783340e+02, -1.3838003e+02 );
expectedForces[26] = Vec3( -5.1178039e+02, -2.5998898e+02, 6.1021975e+02 );
expectedForces[27] = Vec3( 9.1836250e+02, -4.3288112e+02, -9.5579501e+02 );
expectedForces[28] = Vec3( -9.3325184e+02, 6.2859013e+01, 5.0743198e+02 );
expectedForces[29] = Vec3( 3.1839963e+02, 5.4102155e+02, 1.1261345e+03 );
expectedForces[30] = Vec3( 7.3842640e+02, 1.0907054e+02, -2.1126612e+02 );
expectedForces[31] = Vec3( -1.8470175e+02, -4.0377182e+01, 1.2464073e+02 );
expectedForces[32] = Vec3( -5.8931386e+02, -3.5021489e+02, -7.2769901e+01 );
expectedForces[33] = Vec3( 1.4804452e+02, -1.2138869e+02, -1.2423820e+03 );
expectedForces[34] = Vec3( -2.4850935e+02, 2.3113218e+01, 1.4041979e+02 );
expectedForces[35] = Vec3( 1.3188525e+02, -6.1243481e+02, 6.4886373e+02 );
expectedForces[36] = Vec3( 5.0217683e+02, 9.2857480e+02, -7.2500648e+02 );
expectedForces[37] = Vec3( 9.9446320e+01, -3.0337270e+02, 8.0439741e+02 );
expectedForces[38] = Vec3( -1.7167491e+02, -9.3911948e+02, 5.6412500e+01 );
expectedForces[39] = Vec3( -6.6143649e+02, 1.0876882e+03, 3.3801466e+02 );
expectedForces[40] = Vec3( 5.6748150e+02, -2.2459572e+02, 3.8360728e+02 );
expectedForces[41] = Vec3( 7.7688834e+02, -6.7341171e+02, -6.4292796e+02 );
expectedForces[42] = Vec3( 1.0253263e+02, -1.3212797e+03, 9.3279892e+02 );
expectedForces[43] = Vec3( 1.5424247e+02, -1.0197346e+01, -8.0230728e+02 );
expectedForces[44] = Vec3( -6.6499384e+02, 1.2534353e+03, -1.6748341e+02 );
expectedForces[45] = Vec3( -1.9282945e+02, 5.1764789e+02, 1.5108154e+03 );
expectedForces[46] = Vec3( -4.9204245e+02, 8.8664089e+02, -8.8381078e+02 );
expectedForces[47] = Vec3( 1.3207641e+01, -5.7765859e+02, -3.5921690e+02 );
expectedForces[48] = Vec3( 4.1691955e+02, -1.1292452e+03, -6.2339128e+02 );
expectedForces[49] = Vec3( 4.8613761e+02, 6.8325845e+02, 2.3424652e+02 );
expectedForces[50] = Vec3( 3.1827501e+01, 6.8442319e+02, -5.8685438e+02 );
expectedForces[51] = Vec3( 1.1834790e+03, -1.3418299e+03, 5.6280882e+02 );
expectedForces[52] = Vec3( -5.8629616e+02, -6.9100489e+01, -9.7784543e+02 );
expectedForces[53] = Vec3( -4.0294748e+02, 5.0669032e+02, 5.3893512e+02 );
expectedForces[54] = Vec3( 6.3555947e+01, -9.0345643e+02, 7.2235587e+02 );
expectedForces[55] = Vec3( 4.9353706e+02, 4.3952680e+02, -1.5413911e+02 );
expectedForces[56] = Vec3( -3.4663273e+02, 8.4708544e+02, -8.8983178e+01 );
expectedForces[57] = Vec3( 1.5746383e+03, 5.8209931e+02, 3.6645765e+02 );
expectedForces[58] = Vec3( -4.0076588e+02, -1.2311235e+02, -1.6226002e+02 );
expectedForces[59] = Vec3( -3.3837369e+02, -5.3890252e+02, -5.5997831e+02 );
expectedForces[60] = Vec3( 8.6512912e+02, -1.0775827e+03, -3.6920406e+02 );
expectedForces[61] = Vec3( 1.0588621e+01, 4.4531974e+02, 1.1838800e+02 );
expectedForces[62] = Vec3( -7.0505255e+02, 1.5737739e+02, 3.0134165e+02 );
expectedForces[63] = Vec3( -1.2833932e+03, 5.1206074e+02, -9.3423828e+01 );
expectedForces[64] = Vec3( 2.0863538e+02, -6.7108922e+02, 3.5777952e+02 );
expectedForces[65] = Vec3( 4.9710436e+02, -6.8550896e+01, -2.7502680e+02 );
expectedForces[66] = Vec3( 4.0388289e+02, 1.0051571e+03, -2.3823633e+02 );
expectedForces[67] = Vec3( -3.3895858e+02, -6.7577709e+02, 3.1521120e+02 );
expectedForces[68] = Vec3( -4.8763670e+02, -2.9427128e+02, 2.9500438e+02 );
expectedForces[69] = Vec3( -8.4080783e+02, -1.7777886e+02, 6.5087880e+02 );
expectedForces[70] = Vec3( 2.1136356e+02, 6.6812142e+01, -5.5437438e+02 );
expectedForces[71] = Vec3( -1.3829189e+01, 7.0936421e+02, -5.0847380e+02 );
expectedForces[72] = Vec3( -1.5684247e+03, 1.6837339e+02, -4.6044105e+02 );
expectedForces[73] = Vec3( 9.9163605e+02, -4.1397181e+02, -3.9624142e+02 );
expectedForces[74] = Vec3( 6.7355000e+02, 5.7652252e+02, 1.0565003e+03 );
expectedForces[75] = Vec3( -1.3722105e+03, -1.4035644e+03, 2.7882380e+02 );
expectedForces[76] = Vec3( 5.2187588e+02, 3.9602986e+02, -2.2564009e+02 );
expectedForces[77] = Vec3( 2.6381283e+02, 4.2945748e+02, 1.8339201e+02 );
expectedForces[78] = Vec3( 5.3099327e+02, 1.7312849e+03, 3.5385638e+01 );
expectedForces[79] = Vec3( -2.1320977e+02, -1.1795453e+03, -5.1691859e+02 );
expectedForces[80] = Vec3( -7.1445218e+02, -5.8918750e+02, 7.6494816e+02 );
expectedForces[81] = Vec3( 1.0849545e+03, 6.5058603e+02, -5.6051049e+02 );
expectedForces[82] = Vec3( -4.6986151e+02, -3.3868080e+02, 7.9000645e+02 );
expectedForces[83] = Vec3( -3.8404718e+02, -4.4915037e+02, -4.2069600e+02 );
expectedForces[84] = Vec3( -3.0678477e+02, -7.2558567e+02, 2.0276275e+02 );
expectedForces[85] = Vec3( 6.2969625e+01, 3.4257826e+02, -6.8348290e+02 );
expectedForces[86] = Vec3( 3.1042613e+02, 9.6563445e+01, -1.8788848e+02 );
expectedForces[87] = Vec3( 2.4427535e+01, 5.8460648e+02, -1.3720684e+03 );
expectedForces[88] = Vec3( -4.9904469e+02, -9.1309605e+02, 1.4350031e+02 );
expectedForces[89] = Vec3( -4.0910847e+01, 5.2845046e+01, 2.7341591e+02 );
expectedForces[90] = Vec3( -4.5190765e+02, 2.2820859e+02, -1.1052181e+03 );
expectedForces[91] = Vec3( 9.1626336e+01, -1.0496400e+03, 1.0216011e+02 );
expectedForces[92] = Vec3( -1.2592678e+02, -4.4050520e+01, 1.0764584e+03 );
expectedForces[93] = Vec3( 8.4216135e+02, 1.7603150e+02, 1.3698861e+03 );
expectedForces[94] = Vec3( 1.2583734e+02, 3.4343971e+02, -7.3070182e+02 );
expectedForces[95] = Vec3( -4.5597370e+02, -6.8170738e+02, -5.2258658e+02 );
expectedForces[96] = Vec3( 1.3295639e+03, 2.5031118e+02, -3.5171095e+02 );
expectedForces[97] = Vec3( -2.0136001e+02, -2.2978012e+02, 2.1122610e+02 );
expectedForces[98] = Vec3( -1.1279722e+03, -9.9794730e+02, -1.1321006e+02 );
expectedForces[99] = Vec3( 2.9553179e+02, -2.0727600e+02, -1.8912317e+03 );
expectedForces[100] = Vec3( -9.3777487e+02, 4.3417972e+02, 5.7436670e+02 );
expectedForces[101] = Vec3( 3.1120364e+02, -4.3241206e+00, 5.6666340e+02 );
expectedForces[102] = Vec3( -6.6764840e+02, -2.3563274e+02, 9.9017992e+02 );
expectedForces[103] = Vec3( 8.2857598e+02, 1.9030059e+02, -2.4295780e+02 );
expectedForces[104] = Vec3( -2.6709334e+02, 7.3284851e+01, -3.9157038e+02 );
expectedForces[105] = Vec3( 6.6235629e+02, -8.4502811e+02, -5.3670716e+02 );
expectedForces[106] = Vec3( 3.8449086e+02, 8.0775263e+02, 5.2003911e+02 );
expectedForces[107] = Vec3( -3.4338589e+02, 1.7870086e+02, -6.1047615e+01 );
expectedForces[108] = Vec3( 4.3523975e+02, 2.8776092e+02, -1.5333067e+03 );
expectedForces[109] = Vec3( 1.9214022e+01, -9.9449061e+01, 3.9153169e+02 );
expectedForces[110] = Vec3( -7.7525496e+02, 7.7309387e+01, 7.8886699e+02 );
expectedForces[111] = Vec3( -1.1510224e+03, -2.8207337e+02, 1.4866455e+03 );
expectedForces[112] = Vec3( 1.1281316e+03, -3.0961130e+02, -1.3894255e+02 );
expectedForces[113] = Vec3( -2.4829062e+02, 5.9466066e+02, -9.0749265e+02 );
expectedForces[114] = Vec3( -1.6228531e+02, -4.1281378e+02, -1.4860946e+03 );
expectedForces[115] = Vec3( -2.9071192e+02, 7.5335271e+02, 6.5205720e+02 );
expectedForces[116] = Vec3( 3.2042337e+02, -4.0237231e+02, 1.0068554e+03 );
expectedForces[117] = Vec3( -1.4081272e+03, -5.5227579e+02, 2.8376428e+02 );
expectedForces[118] = Vec3( 9.6978276e+02, -9.6232683e+02, 2.3399918e+02 );
expectedForces[119] = Vec3( 2.0781312e+02, 9.0531947e+01, 8.3513783e+01 );
expectedForces[120] = Vec3( 2.9200105e+02, 1.0746865e+03, -6.0773727e+02 );
expectedForces[121] = Vec3( -8.7546167e+02, 3.1969683e+02, 8.1033199e+01 );
expectedForces[122] = Vec3( -5.3422658e+01, -3.8456585e+02, 1.4595003e+02 );
expectedForces[123] = Vec3( -9.5134908e+01, 8.6818098e+02, -1.3111403e+03 );
expectedForces[124] = Vec3( -7.2576830e+02, 6.3811172e+01, 7.0993488e+02 );
expectedForces[125] = Vec3( 5.6200572e+02, -1.0972338e+03, -3.5278717e+02 );
expectedForces[126] = Vec3( -1.6903718e+02, 2.6804112e+02, -8.9811032e+02 );
expectedForces[127] = Vec3( 7.0934165e+02, -3.2328700e+02, 1.0037562e+02 );
expectedForces[128] = Vec3( -2.5937738e+00, -3.3758145e+02, 3.6354335e+02 );
expectedForces[129] = Vec3( -1.1993601e+03, 1.1618922e+02, -1.1329865e+03 );
expectedForces[130] = Vec3( 8.3480845e+02, 5.2646427e+02, 9.1816763e+01 );
expectedForces[131] = Vec3( 1.9407174e+02, 7.3877492e+00, 8.8648162e+02 );
expectedForces[132] = Vec3( -1.0820540e+03, 2.7482390e+02, -1.4876848e+03 );
expectedForces[133] = Vec3( 9.5717027e+02, -4.7758356e+02, 4.0692835e+02 );
expectedForces[134] = Vec3( 2.4979896e+02, 7.1530552e+02, 6.5834243e+02 );
expectedForces[135] = Vec3( -2.7549874e+02, 1.6613806e+03, -5.0628865e+02 );
expectedForces[136] = Vec3( -1.5960544e+02, -4.5920421e+02, 9.4068762e+02 );
expectedForces[137] = Vec3( 6.9764295e+01, -4.4024430e+02, -2.3545402e+02 );
expectedForces[138] = Vec3( 2.0207569e+03, -2.6846158e+02, 3.3977998e+02 );
expectedForces[139] = Vec3( -9.9905342e+02, 9.5155462e+02, 8.3259854e+01 );
expectedForces[140] = Vec3( -8.0836255e+02, -6.3005196e+02, 1.2603525e+02 );
expectedForces[141] = Vec3( 5.2279913e+02, 1.5356061e+03, -1.4399009e+02 );
expectedForces[142] = Vec3( -1.3088783e+02, -9.0861449e+02, 9.7040422e+02 );
expectedForces[143] = Vec3( 2.8006682e+01, -1.1783245e+03, -3.7285390e+02 );
expectedForces[144] = Vec3( 6.1040927e+01, 2.1747286e+01, 9.0366011e+02 );
expectedForces[145] = Vec3( 7.0396235e+02, -2.3865001e+02, -6.8794682e+02 );
expectedForces[146] = Vec3( -5.1132933e+02, 7.7102556e+02, -4.7805042e+02 );
expectedForces[147] = Vec3( 6.2879945e+02, -6.9758821e+02, 1.0983043e+03 );
expectedForces[148] = Vec3( -9.2449123e+02, 5.0248042e+02, -2.0065211e+02 );
expectedForces[149] = Vec3( -3.9485154e+02, 3.4679511e+02, -7.3889603e+02 );
expectedForces[150] = Vec3( 4.9834751e+02, -1.0117501e+03, 1.2510946e+03 );
expectedForces[151] = Vec3( -1.4942699e+02, -7.4362790e+01, -6.8008427e+02 );
expectedForces[152] = Vec3( -1.8353666e+02, 5.1697483e+02, -8.4397292e+01 );
expectedForces[153] = Vec3( 7.0253008e+02, -1.5361338e+02, 8.6830836e+02 );
expectedForces[154] = Vec3( -4.1108898e+02, -6.8181350e+02, -5.6516951e+02 );
expectedForces[155] = Vec3( 3.9294374e+02, 3.7294948e+02, -4.9795080e+02 );
expectedForces[156] = Vec3( -7.3716758e+02, -5.5465931e+02, -9.3434525e+02 );
expectedForces[157] = Vec3( 1.8240105e+02, 1.5494359e+02, 1.3626243e+02 );
expectedForces[158] = Vec3( 9.3172059e+02, 1.4431275e+02, 6.6916065e+02 );
expectedForces[159] = Vec3( 7.3399513e+01, -3.6000187e+02, 1.9853052e+03 );
expectedForces[160] = Vec3( -2.4842520e+02, -4.0819514e+02, -8.0624794e+02 );
expectedForces[161] = Vec3( 4.3585911e+02, -2.6521764e+02, -6.7985842e+02 );
expectedForces[162] = Vec3( -8.2255783e+02, 1.1430906e+03, 1.2991183e+03 );
expectedForces[163] = Vec3( 5.6437196e+02, -1.5391213e+02, -5.0013503e+02 );
expectedForces[164] = Vec3( 3.8485296e+02, -1.1754088e+02, -1.4315511e+03 );
expectedForces[165] = Vec3( 9.8205241e+02, 1.3278205e+01, 3.0367584e+02 );
expectedForces[166] = Vec3( -3.2909916e+02, 4.5169387e+01, -3.2019488e+02 );
expectedForces[167] = Vec3( -4.2382795e+02, -8.1938351e+02, -1.5360675e+02 );
expectedForces[168] = Vec3( 9.1689997e+02, 1.4443113e+03, -1.8886795e+02 );
expectedForces[169] = Vec3( -1.2161000e+03, -2.3826187e+02, 3.4004889e+02 );
expectedForces[170] = Vec3( -2.2837927e+02, -9.8334152e+02, 3.0313790e+02 );
expectedForces[171] = Vec3( 5.2598040e+02, -1.2766936e+03, 8.1247934e+01 );
expectedForces[172] = Vec3( -6.7839687e+01, 6.9220160e+02, 3.1975320e+02 );
expectedForces[173] = Vec3( -4.8519844e+02, 4.3008979e+02, -7.6788762e+02 );
expectedForces[174] = Vec3( 3.9550092e+01, 1.0900122e+03, 5.0955281e+02 );
expectedForces[175] = Vec3( -6.3000735e+02, -7.2335263e+02, -2.2590661e+02 );
expectedForces[176] = Vec3( 1.5048762e+02, -4.0086126e+02, -1.2159849e+02 );
expectedForces[177] = Vec3( -7.1939527e+02, -1.0640815e+03, -3.1826393e+02 );
expectedForces[178] = Vec3( 7.7492135e+02, 1.0620129e+02, 3.6733165e+02 );
expectedForces[179] = Vec3( -3.5466457e+02, 7.0081887e+02, 2.2629152e+02 );
expectedForces[180] = Vec3( 3.0338275e+02, -1.1243396e+02, -1.3408996e+03 );
expectedForces[181] = Vec3( 9.0394088e+00, 4.8818819e+02, 7.3781403e+02 );
expectedForces[182] = Vec3( -5.6111982e+01, -2.5224925e+02, 3.0344460e+02 );
expectedForces[183] = Vec3( -7.4693225e+02, 1.1370727e+03, 9.3958175e+02 );
expectedForces[184] = Vec3( 3.1310327e+02, -1.2133761e+03, 2.6768166e+02 );
expectedForces[185] = Vec3( 6.0706899e+02, 9.8403362e+01, -5.0781782e+02 );
expectedForces[186] = Vec3( -6.2721609e+02, 1.7751567e+02, 2.6230643e+02 );
expectedForces[187] = Vec3( 3.5425475e+02, -3.3336896e+02, 2.9529930e+02 );
expectedForces[188] = Vec3( 4.7499029e+02, 4.5552354e+02, -2.4939310e+02 );
expectedForces[189] = Vec3( 1.1556321e+02, 2.5995186e+02, -8.4171376e+02 );
expectedForces[190] = Vec3( -4.5095184e+02, -1.6639362e+01, 4.2956175e+02 );
expectedForces[191] = Vec3( -7.5904218e+01, 3.9416063e+02, 4.2573815e+02 );
expectedForces[192] = Vec3( 2.3041013e+02, -1.2883920e+03, -5.1943189e+02 );
expectedForces[193] = Vec3( 8.6086944e+01, 1.8626094e+02, 3.7641641e+02 );
expectedForces[194] = Vec3( -5.9266805e+02, 4.4766229e+02, -4.5835497e+02 );
expectedForces[195] = Vec3( 3.9368476e+02, 1.1050329e+03, -1.3906133e+03 );
expectedForces[196] = Vec3( -1.2912212e+03, -2.9660534e+02, 3.9659215e+02 );
expectedForces[197] = Vec3( -2.4803663e+01, -2.7945607e+02, 3.5315630e+02 );
expectedForces[198] = Vec3( 1.4147479e+02, 3.2766723e+02, 1.1137899e+03 );
expectedForces[199] = Vec3( 7.8383167e+01, 2.2385715e+00, -1.0346820e+03 );
expectedForces[200] = Vec3( -2.9231551e+02, -5.4648720e+02, -6.5500265e+02 );
expectedForces[201] = Vec3( 1.3708284e+03, -1.0716376e+03, 4.5781190e+02 );
expectedForces[202] = Vec3( -7.5533654e+02, 6.5396686e+02, -4.2683276e+02 );
expectedForces[203] = Vec3( -6.5558825e+02, 3.1164131e+02, 2.6323555e+02 );
expectedForces[204] = Vec3( 1.3173432e+03, 1.3775889e+03, 1.2933072e+02 );
expectedForces[205] = Vec3( -4.0922505e+02, -7.5709333e+02, -3.4967434e+02 );
expectedForces[206] = Vec3( 4.2270572e+01, -7.4393359e+02, 5.2985443e+02 );
expectedForces[207] = Vec3( -1.5327880e+03, 7.3186706e+02, -2.3440058e+02 );
expectedForces[208] = Vec3( 1.4650210e+03, 2.8661572e+02, -2.4233049e+02 );
expectedForces[209] = Vec3( 8.4124688e+02, -3.4020518e+02, -3.1773592e+01 );
expectedForces[210] = Vec3( -1.1480436e+03, -7.4089732e+02, -4.8883682e+02 );
expectedForces[211] = Vec3( 3.5682075e+02, 2.1918110e+01, -1.2558000e+02 );
expectedForces[212] = Vec3( 1.6505256e+02, 7.9867933e+02, 9.9760760e+02 );
expectedForces[213] = Vec3( 1.2477725e+03, -8.8687803e+02, -8.2498529e+02 );
expectedForces[214] = Vec3( 1.7357042e+02, 2.0185456e+02, 8.0965301e+02 );
expectedForces[215] = Vec3( -9.0937500e+02, 5.5968713e+01, 1.7581913e+02 );
expectedForces[216] = Vec3( 1.3030711e+03, -8.2642443e+02, 1.6679926e+02 );
expectedForces[217] = Vec3( -8.4295510e+02, 2.0237547e+01, 4.0163431e+02 );
expectedForces[218] = Vec3( -3.2088719e+02, 3.0824476e+02, 9.9166532e+01 );
expectedForces[219] = Vec3( 1.4585495e+03, -4.1497503e+01, -2.2539636e+02 );
expectedForces[220] = Vec3( -2.6148433e+02, 1.7592075e+02, 2.0638296e+02 );
expectedForces[221] = Vec3( -9.2100962e+02, 2.6090225e+02, -8.4461867e+02 );
expectedForces[222] = Vec3( -9.0597287e+02, -4.8246138e+02, -1.8012972e+03 );
expectedForces[223] = Vec3( -1.1775667e+02, 1.7275816e+02, 1.1286513e+03 );
expectedForces[224] = Vec3( 1.0682239e+03, 8.0853797e+02, 2.5601774e+02 );
expectedForces[225] = Vec3( -1.6637330e+02, 7.6165466e+02, -5.9394315e+02 );
expectedForces[226] = Vec3( 2.6206832e+02, -1.5011747e+02, 5.4532792e+02 );
expectedForces[227] = Vec3( -2.6474701e+02, -1.4218144e+02, 1.1099125e+02 );
expectedForces[228] = Vec3( -9.7365994e+02, -5.5282012e+02, -6.3158992e+02 );
expectedForces[229] = Vec3( 1.1482718e+03, 1.4958662e+02, -5.6523355e+02 );
expectedForces[230] = Vec3( 4.4084982e+02, 7.9662251e+02, 4.9732039e+02 );
expectedForces[231] = Vec3( -4.8746806e+02, -1.5522005e+03, 1.0133483e+03 );
expectedForces[232] = Vec3( 1.1332903e+03, 1.2836176e+03, -2.0897082e+02 );
expectedForces[233] = Vec3( -7.9973372e+01, 6.3066961e+02, -5.8656505e+02 );
expectedForces[234] = Vec3( -8.3714021e+02, -1.5385924e+03, 1.0179672e+03 );
expectedForces[235] = Vec3( 3.5358323e+02, 9.3554369e+02, 1.6565605e+02 );
expectedForces[236] = Vec3( 1.7532341e+02, 3.0381323e+01, -1.2538424e+03 );
expectedForces[237] = Vec3( -1.0437301e+03, -4.4804918e+02, 1.5276435e+03 );
expectedForces[238] = Vec3( 8.5470872e+02, 1.0725550e+03, -9.7359443e+01 );
expectedForces[239] = Vec3( 1.8192015e+02, -7.6967211e+01, -8.6054596e+02 );
expectedForces[240] = Vec3( 1.5910180e+03, -7.9601605e+02, -8.4030326e+02 );
expectedForces[241] = Vec3( -6.4638370e+02, 4.0538540e+02, 2.3396878e+01 );
expectedForces[242] = Vec3( -5.2648918e+02, 1.3689201e+02, 9.3014716e+02 );
expectedForces[243] = Vec3( 2.2248997e+02, -6.3647370e+02, -8.3913128e+02 );
expectedForces[244] = Vec3( -7.5759832e+02, 4.7985429e+01, 5.8577833e+02 );
expectedForces[245] = Vec3( 1.2983550e+02, 4.4401985e+02, 2.3556259e+02 );
expectedForces[246] = Vec3( 7.8075637e+02, 9.9893821e+02, 7.3511307e+02 );
expectedForces[247] = Vec3( -8.6411159e+02, 2.3812628e+02, 1.9007971e+02 );
expectedForces[248] = Vec3( 2.0762263e+02, -7.0123789e+02, -4.8175733e+02 );
expectedForces[249] = Vec3( -8.2749187e+02, -7.8772346e+02, -9.8536337e+02 );
expectedForces[250] = Vec3( 8.3905893e+01, -2.8770518e+02, 6.0690561e+02 );
expectedForces[251] = Vec3( 7.2280803e+02, 4.9294103e+02, -1.2915033e+02 );
expectedForces[252] = Vec3( -1.3615809e+03, -1.8564754e+02, -4.2172817e+02 );
expectedForces[253] = Vec3( 9.2102155e+02, 5.4063967e+02, -2.7291760e+02 );
expectedForces[254] = Vec3( 7.0204283e+02, -3.0338605e+02, 6.6795953e+02 );
expectedForces[255] = Vec3( -7.2261285e+00, 3.2570478e+02, 5.9010590e+02 );
expectedForces[256] = Vec3( -8.3167819e+02, 3.0568475e+02, -9.9230441e+02 );
expectedForces[257] = Vec3( 2.1074297e+02, -4.0099946e+01, -1.2770634e+02 );
expectedForces[258] = Vec3( 1.1218559e+03, -8.8304672e+02, 1.0217945e+03 );
expectedForces[259] = Vec3( -4.4730264e+01, 5.3616918e+02, -3.2704110e+02 );
expectedForces[260] = Vec3( -1.1106141e+03, 3.3541536e+02, -1.0552986e+02 );
expectedForces[261] = Vec3( -9.3728497e+01, 4.7397796e+01, -1.1294332e+03 );
expectedForces[262] = Vec3( 5.1424956e+01, 4.0854995e+02, 5.6832607e+02 );
expectedForces[263] = Vec3( 1.4286074e+02, 2.9172921e+01, 5.1355833e+02 );
expectedForces[264] = Vec3( -4.4318133e+02, -9.5478293e+02, -1.8067439e+03 );
expectedForces[265] = Vec3( -2.8083245e+02, 8.1414586e+02, 6.6089404e+02 );
expectedForces[266] = Vec3( 1.0434876e+02, 3.0664078e+02, 1.3658532e+03 );
expectedForces[267] = Vec3( 1.2999089e+03, 5.6746563e+02, 1.2200612e+03 );
expectedForces[268] = Vec3( -5.9546942e+02, 3.6897149e+02, -8.3331437e+02 );
expectedForces[269] = Vec3( -1.1094881e+03, -5.1903335e+02, -3.5729033e+02 );
expectedForces[270] = Vec3( 4.1873464e+02, 6.9788983e+02, -1.3191929e+03 );
expectedForces[271] = Vec3( -1.0086080e+02, 3.3114447e+02, 6.3419860e+02 );
expectedForces[272] = Vec3( -2.8783906e+02, -8.8308011e+02, -5.4816768e+01 );
expectedForces[273] = Vec3( 1.0254638e+03, 2.8710026e+02, -1.9779676e+02 );
expectedForces[274] = Vec3( -3.5906548e+02, -5.5531449e+02, -6.0205492e+01 );
expectedForces[275] = Vec3( -3.9578349e+02, 5.9217272e+01, 1.0735648e+02 );
expectedForces[276] = Vec3( -8.7298871e+02, -1.5584711e+02, 9.2571354e+02 );
expectedForces[277] = Vec3( 4.1520558e+02, 5.6442126e+02, -1.8142289e+02 );
expectedForces[278] = Vec3( 6.5423421e+02, -4.1631573e+02, 1.0996479e+02 );
expectedForces[279] = Vec3( -8.0063899e+01, -1.2880940e+03, 2.9304469e+02 );
expectedForces[280] = Vec3( -9.5930841e+02, 5.8293485e+02, -1.1632205e+03 );
expectedForces[281] = Vec3( 6.3492338e+02, 2.5550931e+02, 1.7380517e+02 );
expectedForces[282] = Vec3( -1.9188175e+02, 1.0257290e+03, -8.6438702e+02 );
expectedForces[283] = Vec3( 4.0063530e+01, -5.1808902e+02, 4.9556015e+02 );
expectedForces[284] = Vec3( 5.8250018e+02, -2.5030700e+02, 1.1762860e+03 );
expectedForces[285] = Vec3( -4.3195459e+02, 7.4733530e+02, -1.3002210e+03 );
expectedForces[286] = Vec3( 2.7567334e+01, -5.1662654e+02, 3.3258050e+02 );
expectedForces[287] = Vec3( 6.1700857e+02, 3.0016354e+02, 9.5519139e+02 );
expectedForces[288] = Vec3( 7.7553094e+02, 8.6453551e+02, -1.0122996e+03 );
expectedForces[289] = Vec3( -2.6730796e+02, -7.7560875e+02, 4.3195620e+02 );
expectedForces[290] = Vec3( -8.5982146e+02, 1.6692057e+02, 4.3838169e+02 );
expectedForces[291] = Vec3( 1.2945126e+03, 6.3231748e+02, -8.3020592e+02 );
expectedForces[292] = Vec3( -6.9510729e+02, -3.1930013e+02, -1.3919425e+01 );
expectedForces[293] = Vec3( -4.1154200e+02, -3.3562358e+02, 6.3292682e+02 );
expectedForces[294] = Vec3( -4.0919783e+02, -3.8282298e+02, -4.9125465e+02 );
expectedForces[295] = Vec3( 6.3932145e+02, -1.8769713e+01, 9.9241332e+01 );
expectedForces[296] = Vec3( 8.6847663e+01, 8.7234739e+02, 2.7124112e+02 );
expectedForces[297] = Vec3( -1.0307576e+03, -6.2447562e+02, -1.5796976e+03 );
expectedForces[298] = Vec3( 6.2464595e+02, 1.0608165e+03, 3.1422521e+01 );
expectedForces[299] = Vec3( 3.7767184e+02, 4.1170186e+02, 1.0696495e+03 );
expectedForces[300] = Vec3( 1.0578030e+02, -1.9544726e+03, -4.6243957e+02 );
expectedForces[301] = Vec3( -3.1074896e+02, 8.6738333e+02, -2.0241448e+02 );
expectedForces[302] = Vec3( -2.7350519e+02, 6.9945273e+02, 7.8755130e+02 );
expectedForces[303] = Vec3( 7.8083070e+02, 6.5199614e+02, -6.6698950e+02 );
expectedForces[304] = Vec3( 1.3647451e+02, -4.2490411e+02, 1.3236061e+01 );
expectedForces[305] = Vec3( -1.1048984e+03, 3.7582184e+02, -6.4718844e+01 );
expectedForces[306] = Vec3( 1.5976050e+03, -8.9091819e+02, 9.7113419e+02 );
expectedForces[307] = Vec3( -4.5545384e+01, 8.8683300e+02, -6.5927739e+01 );
expectedForces[308] = Vec3( -1.3883497e+03, -4.6171498e+02, -2.9117829e+02 );
expectedForces[309] = Vec3( -6.6661140e+02, -8.1394964e+02, 1.2397900e+03 );
expectedForces[310] = Vec3( -2.5293546e+02, 1.8568554e+02, -6.8919479e+02 );
expectedForces[311] = Vec3( 5.2052057e+02, 1.0288555e+03, 3.1435700e+02 );
expectedForces[312] = Vec3( -2.4245555e+02, -1.1100993e+03, -1.6937710e+03 );
expectedForces[313] = Vec3( 1.6647470e+02, 9.5272347e+02, 9.2528380e+02 );
expectedForces[314] = Vec3( 8.6946518e+02, -1.6295251e+02, 5.7452409e+02 );
expectedForces[315] = Vec3( 1.4059831e+02, 5.6780959e+02, -4.6024149e+02 );
expectedForces[316] = Vec3( 2.3327811e+02, -2.2376697e+02, 1.3399582e+01 );
expectedForces[317] = Vec3( -2.6583612e+01, -4.5801841e+02, 2.9595361e+01 );
expectedForces[318] = Vec3( 1.2361796e+03, -1.9473934e+02, -2.6179421e+02 );
expectedForces[319] = Vec3( -4.2330105e+02, 5.0768290e+02, 6.8352494e+02 );
expectedForces[320] = Vec3( -2.0826312e+02, 1.4720747e+02, -9.8828425e-01 );
expectedForces[321] = Vec3( -7.3226106e+02, -1.5366771e+01, 2.7882968e+02 );
expectedForces[322] = Vec3( 4.2634684e+02, -6.2926647e+02, 3.6300784e+02 );
expectedForces[323] = Vec3( 1.7826269e+02, 1.0038378e+02, -4.2408556e+02 );
expectedForces[324] = Vec3( -1.1690005e+03, 2.1777241e+02, 9.1980300e+02 );
expectedForces[325] = Vec3( 5.6841370e+02, -2.6614377e+02, -6.4968364e+01 );
expectedForces[326] = Vec3( 3.5710749e+02, 1.3228373e+02, -3.6567433e+02 );
expectedForces[327] = Vec3( 8.1957745e+02, 7.3903486e+02, 3.9487193e+02 );
expectedForces[328] = Vec3( -8.5354740e+02, 8.9297958e+01, 9.0615539e+01 );
expectedForces[329] = Vec3( -2.3935807e+02, -2.2950021e+02, -4.6193868e+01 );
expectedForces[330] = Vec3( 8.6120406e+01, 1.4046499e+03, -1.5899345e+02 );
expectedForces[331] = Vec3( 4.6319634e+02, -4.6309406e+02, -2.2891416e+02 );
expectedForces[332] = Vec3( -4.2592255e+02, -2.6503000e+02, 6.1788141e+02 );
expectedForces[333] = Vec3( -2.4468457e+02, -7.7827760e+02, 4.2470013e+02 );
expectedForces[334] = Vec3( 2.6006448e+02, 7.6289112e+01, -4.3430411e+02 );
expectedForces[335] = Vec3( -2.5268926e+02, 7.7381529e+02, -5.0896414e+02 );
expectedForces[336] = Vec3( 1.0414844e+03, -6.1885512e+02, 1.4495539e+03 );
expectedForces[337] = Vec3( -5.9522011e+01, 1.3607073e+03, -7.3705640e+01 );
expectedForces[338] = Vec3( -5.9857094e+02, -2.7213045e+02, -9.7516268e+02 );
expectedForces[339] = Vec3( 9.2852178e+02, 3.0121600e+02, -7.4982031e+00 );
expectedForces[340] = Vec3( -1.0201472e+03, 1.6269359e+02, 1.9280960e+02 );
expectedForces[341] = Vec3( -1.8744984e+02, -4.9790658e+02, 4.2841303e+02 );
expectedForces[342] = Vec3( -1.0893114e+03, -4.6044565e+02, -2.0537532e+02 );
expectedForces[343] = Vec3( 5.1068148e+02, -3.0889884e+02, 1.7703226e+01 );
expectedForces[344] = Vec3( 2.0128423e+02, 5.0813056e+02, -5.0941772e+01 );
expectedForces[345] = Vec3( -6.0195519e+02, 1.1710803e+03, -5.8271481e+02 );
expectedForces[346] = Vec3( 1.3898239e+02, -3.2598252e+02, 1.0877023e+03 );
expectedForces[347] = Vec3( 3.1630812e+02, -8.9974673e+02, 9.6573268e+01 );
expectedForces[348] = Vec3( -5.5334313e+01, -1.1529065e+03, -2.1949997e+02 );
expectedForces[349] = Vec3( -4.4904784e+02, 2.4036076e+02, 4.1328142e+02 );
expectedForces[350] = Vec3( 1.0611611e+03, 4.1620143e+02, 9.1677657e+01 );
expectedForces[351] = Vec3( 1.3489840e+03, 9.9500659e+02, -4.5894902e+01 );
expectedForces[352] = Vec3( -9.8051252e+01, -9.0794586e+02, -8.9918421e+02 );
expectedForces[353] = Vec3( -3.5567408e+02, -7.2914902e+01, 4.7977644e+01 );
expectedForces[354] = Vec3( -1.5976501e+03, -1.2202674e+03, 7.2159213e+02 );
expectedForces[355] = Vec3( 1.7391266e+02, 1.0197773e+03, -9.1284547e+02 );
expectedForces[356] = Vec3( 7.8937287e+02, 1.1964969e+02, -3.8520683e+02 );
expectedForces[357] = Vec3( 2.8170878e+02, 1.0377979e+03, -5.0609230e+02 );
expectedForces[358] = Vec3( -4.0852118e+01, -4.3087314e+02, 4.1855459e+01 );
expectedForces[359] = Vec3( -3.2767902e+02, -7.8083477e+02, 1.1111190e+03 );
expectedForces[360] = Vec3( -1.0691030e+03, 3.1877408e+02, -7.9684323e+02 );
expectedForces[361] = Vec3( 7.7603235e+02, 3.6577850e+02, -1.9093841e+02 );
expectedForces[362] = Vec3( -4.7607360e+02, -5.1710653e+02, 7.2740737e+02 );
expectedForces[363] = Vec3( 9.3461900e+02, 7.9988609e+01, -5.8055314e+02 );
expectedForces[364] = Vec3( -9.8128918e+02, -2.6706371e+02, -3.5178135e+01 );
expectedForces[365] = Vec3( -6.5196668e+02, 8.7618054e+02, 3.3040412e+02 );
expectedForces[366] = Vec3( 5.5458970e+02, -1.1281839e+03, -8.2774754e+02 );
expectedForces[367] = Vec3( 1.8491757e+02, -5.1421593e+01, 4.7068191e+02 );
expectedForces[368] = Vec3( -4.3945944e+02, 8.2740025e+02, -2.1736033e+01 );
expectedForces[369] = Vec3( -2.5609394e+02, -6.7141305e+02, -3.2964376e+02 );
expectedForces[370] = Vec3( 1.4932730e+02, 2.2746635e+02, -3.7606156e+01 );
expectedForces[371] = Vec3( 3.0873674e+02, 5.9974800e+02, 4.2207331e+02 );
expectedForces[372] = Vec3( -3.8828932e+02, -2.1491002e+02, 1.5266506e+03 );
expectedForces[373] = Vec3( 4.4495676e+02, 6.4708482e+02, -9.2222368e+02 );
expectedForces[374] = Vec3( -4.8420767e+01, -4.3781484e+02, -5.0107314e+02 );
expectedForces[375] = Vec3( 5.7593719e+02, -1.8140066e+03, -4.0189721e+02 );
expectedForces[376] = Vec3( -5.1276233e+02, 6.6981030e+02, 3.9050744e+02 );
expectedForces[377] = Vec3( 4.0809391e+02, 1.1596412e+03, -4.1325341e+02 );
expectedForces[378] = Vec3( 1.4975560e+03, 1.7852942e+02, -7.6514466e+02 );
expectedForces[379] = Vec3( -2.2890988e+02, 2.6128742e+02, 3.8545036e+02 );
expectedForces[380] = Vec3( -3.8899762e+02, -2.5609958e+02, 2.0655882e+02 );
expectedForces[381] = Vec3( -1.9500869e+02, -1.0947633e+03, -9.1786660e+02 );
expectedForces[382] = Vec3( 8.6146884e+02, 2.5767444e+02, 3.6801549e+02 );
expectedForces[383] = Vec3( -2.0008562e+02, 2.1549793e+02, 2.5175877e+02 );
expectedForces[384] = Vec3( -5.6491749e+02, 5.4714989e+02, 3.1934114e+02 );
expectedForces[385] = Vec3( 1.7665111e+02, -4.5297277e+02, 2.2387580e+02 );
expectedForces[386] = Vec3( 6.2697664e+02, 1.1271358e+02, 2.9498078e+00 );
expectedForces[387] = Vec3( -2.1918090e+03, -7.8914005e+01, 1.0632280e+03 );
expectedForces[388] = Vec3( 7.5750278e+02, -5.0217666e+02, -1.3057335e+02 );
expectedForces[389] = Vec3( 1.0621096e+03, 1.6022661e+01, -1.1645539e+03 );
expectedForces[390] = Vec3( -4.7808938e+02, -1.2425496e+03, -1.5543074e+02 );
expectedForces[391] = Vec3( -3.4676860e+02, 8.5391303e+02, 3.5351618e+01 );
expectedForces[392] = Vec3( 5.4017203e+02, 8.6467815e+01, 1.1898140e+02 );
expectedForces[393] = Vec3( -1.8873828e+01, 2.2133074e+02, -1.3378739e+03 );
expectedForces[394] = Vec3( 7.5888012e+01, -1.6517743e+01, 1.1817186e+02 );
expectedForces[395] = Vec3( 1.1912944e+02, -1.6083226e+02, 7.8733940e+02 );
expectedForces[396] = Vec3( -1.2400005e+03, -3.9434827e+02, 1.4071802e+02 );
expectedForces[397] = Vec3( 9.6249284e+02, 1.1394516e+02, -3.4977717e+02 );
expectedForces[398] = Vec3( 2.4187486e+02, 1.3373651e+02, 6.5894105e+01 );
expectedForces[399] = Vec3( 8.8628445e+02, 7.8083892e+01, -1.0288922e+03 );
expectedForces[400] = Vec3( -9.4613057e+02, -1.9076053e+02, 6.7506442e+02 );
expectedForces[401] = Vec3( -6.2746897e+02, 2.9376858e+02, 9.2767458e+02 );
expectedForces[402] = Vec3( 5.5409175e+01, -1.2583442e+03, 7.1728490e+02 );
expectedForces[403] = Vec3( -2.9076856e+02, 7.5539656e+02, 7.0121763e+00 );
expectedForces[404] = Vec3( 2.6220897e+02, -9.5606102e+01, -7.7725998e+02 );
expectedForces[405] = Vec3( -8.6582014e+02, 9.5597761e+02, 1.5941783e+02 );
expectedForces[406] = Vec3( -1.6910265e+02, -7.2646192e+02, -3.5476587e+02 );
expectedForces[407] = Vec3( 9.7629076e+02, -8.3969437e+01, 2.5523637e+02 );
expectedForces[408] = Vec3( -4.9553396e+01, 6.3557270e+02, -7.5908312e+02 );
expectedForces[409] = Vec3( 3.3210227e+01, 1.5198340e+02, 7.0322192e+02 );
expectedForces[410] = Vec3( -2.6532687e+01, -4.1589199e+02, 4.2771258e+02 );
expectedForces[411] = Vec3( 1.1412630e+03, -2.7366656e+02, 9.8419548e+02 );
expectedForces[412] = Vec3( -3.7239786e+02, 7.2244667e+01, -9.9502150e+02 );
expectedForces[413] = Vec3( -4.6476941e+02, -6.1433607e+01, -2.5459288e+02 );
expectedForces[414] = Vec3( 9.7028883e+02, 5.5981848e+02, 8.4425262e+02 );
expectedForces[415] = Vec3( 7.2811577e+01, 2.2872709e+02, -1.3822700e+03 );
expectedForces[416] = Vec3( -1.0105821e+03, -2.8444698e+02, -7.2506392e+02 );
expectedForces[417] = Vec3( 1.0027865e+03, 6.0924816e+02, -5.7818592e+01 );
expectedForces[418] = Vec3( -3.4173955e+02, -1.1932310e+02, -2.9495449e+01 );
expectedForces[419] = Vec3( -2.7281265e+02, -1.8869212e+02, 1.9643932e+02 );
expectedForces[420] = Vec3( -7.4036328e+02, -4.8733524e+02, 1.5862094e+03 );
expectedForces[421] = Vec3( 5.6387864e+02, 3.0991659e+02, -8.6746725e+02 );
expectedForces[422] = Vec3( 6.2954421e-01, 4.9665567e+02, -1.0114913e+03 );
expectedForces[423] = Vec3( 8.9668630e+02, -1.0121499e+03, -1.1520006e+03 );
expectedForces[424] = Vec3( -2.5699741e+02, 3.3243520e+02, 7.6038873e+02 );
expectedForces[425] = Vec3( -1.2755484e+03, -2.7786159e+01, 3.0900583e+02 );
expectedForces[426] = Vec3( -1.2587339e+03, -8.6851333e+02, 1.6295957e+02 );
expectedForces[427] = Vec3( 6.4923970e+02, 4.4600015e+02, 3.3033348e+02 );
expectedForces[428] = Vec3( 5.8905637e+02, -1.1589062e+02, -1.8168184e+02 );
expectedForces[429] = Vec3( -1.1223714e+03, 3.0322406e+01, 8.7272053e+02 );
expectedForces[430] = Vec3( 3.0982625e+02, 3.1418220e+02, -3.9301742e+02 );
expectedForces[431] = Vec3( 2.4213933e+02, -7.2382572e+02, -1.0155346e+03 );
expectedForces[432] = Vec3( 1.1479692e+03, -1.6837721e+03, 1.0545407e+02 );
expectedForces[433] = Vec3( -8.2496264e+02, 6.0540594e+02, 1.3979931e+02 );
expectedForces[434] = Vec3( -6.8171514e+02, 4.0392791e+02, -3.4712316e+02 );
expectedForces[435] = Vec3( -1.5568889e+02, -1.4652975e+03, 5.1518148e+01 );
expectedForces[436] = Vec3( 5.6573856e+02, 3.5494119e+02, -3.3796345e+02 );
expectedForces[437] = Vec3( -1.3938679e+02, 4.2296152e+02, -2.0539863e+02 );
expectedForces[438] = Vec3( 8.9203493e+01, 2.8764597e+02, -7.3273496e+02 );
expectedForces[439] = Vec3( 4.3114292e+02, 9.4778082e+01, 1.8894761e+02 );
expectedForces[440] = Vec3( -2.2798193e+01, -4.5460891e+01, 9.8310963e+01 );
expectedForces[441] = Vec3( -2.1793579e+02, -1.0807542e+03, -2.3470465e+01 );
expectedForces[442] = Vec3( 1.3881360e+02, 3.9806903e+02, 4.1089741e+01 );
expectedForces[443] = Vec3( -4.5604974e+02, 4.8515999e+02, -6.6025174e+02 );
expectedForces[444] = Vec3( 3.6437700e+02, -8.1622511e+02, -9.6454258e+02 );
expectedForces[445] = Vec3( 3.1998690e+02, -3.3342314e+02, 1.2441763e+03 );
expectedForces[446] = Vec3( 3.0822409e+01, 2.0596612e+02, 2.0937122e+02 );
expectedForces[447] = Vec3( -8.4938718e+02, -1.1366483e+03, -1.3638049e+02 );
expectedForces[448] = Vec3( -5.5232451e+01, 4.7335097e+02, -5.4433565e+02 );
expectedForces[449] = Vec3( 6.5928852e+02, 1.7488804e+02, 6.7879378e+02 );
expectedForces[450] = Vec3( -9.4572079e+02, 1.9162420e+02, 4.7935043e+02 );
expectedForces[451] = Vec3( 2.5029547e+02, 3.6606767e+01, -9.3423713e+01 );
expectedForces[452] = Vec3( 1.6543841e+02, -1.1892943e+02, -5.8737050e+02 );
expectedForces[453] = Vec3( -9.8495219e+02, -1.6882428e+03, -4.0576035e+02 );
expectedForces[454] = Vec3( 7.9182557e+02, 5.3997699e+02, 3.3231603e+02 );
expectedForces[455] = Vec3( 1.8277090e+01, 1.4623150e+03, -9.4985721e+01 );
expectedForces[456] = Vec3( -1.0471948e+03, 4.6746395e+02, -1.5020000e+03 );
expectedForces[457] = Vec3( 7.2055316e+02, -5.4467216e+02, 4.0459421e+02 );
expectedForces[458] = Vec3( 7.5475531e+01, 4.9532870e+02, 1.3002474e+03 );
expectedForces[459] = Vec3( 6.3589773e+02, -2.1402397e+02, -1.4147509e+03 );
expectedForces[460] = Vec3( 2.8391861e+02, -8.0142885e+01, 5.6445225e+02 );
expectedForces[461] = Vec3( -8.2442674e+02, 5.3520687e+02, 1.1406667e+03 );
expectedForces[462] = Vec3( -5.7988771e+02, -3.3512887e+02, 4.5461752e+02 );
expectedForces[463] = Vec3( 4.5746059e+02, 3.1029926e+02, -5.0060176e+02 );
expectedForces[464] = Vec3( 7.7747136e+02, 4.2131732e+02, 5.5836239e+02 );
expectedForces[465] = Vec3( -1.2315491e+03, 9.4066088e+02, 9.6145313e+02 );
expectedForces[466] = Vec3( 7.9043841e+02, -2.2172613e+02, -2.6508587e+02 );
expectedForces[467] = Vec3( 7.8197894e+02, -3.1383822e+02, 2.5444013e+02 );
expectedForces[468] = Vec3( -7.1139498e+01, -7.1203189e+01, -4.6845544e+02 );
expectedForces[469] = Vec3( -8.9774100e+01, 1.4389287e+02, 9.8957451e+01 );
expectedForces[470] = Vec3( 3.0397922e+02, -2.8247850e+01, 4.4896034e+02 );
expectedForces[471] = Vec3( -9.7808367e+02, 1.0170553e+03, 8.1594649e+02 );
expectedForces[472] = Vec3( 1.8933676e+02, -8.8053046e+02, 6.8784042e+01 );
expectedForces[473] = Vec3( 5.1636668e+02, 1.2970985e+02, -8.9380858e+02 );
expectedForces[474] = Vec3( -5.8549608e+02, -1.8351156e+02, -5.8043066e+02 );
expectedForces[475] = Vec3( 2.7877663e+02, -3.6576715e+02, 3.5497095e+02 );
expectedForces[476] = Vec3( 3.0642370e+02, 5.3438407e+02, 1.9409584e+02 );
expectedForces[477] = Vec3( -4.8523805e+02, 1.2253320e+03, 9.6414379e+02 );
expectedForces[478] = Vec3( -1.5213013e+02, -2.0017205e+02, -6.6602643e+02 );
expectedForces[479] = Vec3( 4.6435225e+02, -4.1945066e+02, -8.6774270e+01 );
expectedForces[480] = Vec3( 2.4946889e+02, -1.0456281e+03, 4.7404434e+02 );
expectedForces[481] = Vec3( -3.0813505e+01, 2.8598938e+02, 7.7374350e+01 );
expectedForces[482] = Vec3( -2.4538851e+02, 3.8306987e+02, -5.0235520e+02 );
expectedForces[483] = Vec3( 4.0348805e+01, 1.3050360e+03, -6.8725580e+02 );
expectedForces[484] = Vec3( -1.1095514e+02, -2.7711572e+02, 2.6929959e+02 );
expectedForces[485] = Vec3( -6.8071081e+01, -3.4398150e+02, 2.5209743e+02 );
expectedForces[486] = Vec3( 2.1534786e+03, 1.3249493e+01, 7.4171165e+01 );
expectedForces[487] = Vec3( -7.2618755e+02, -3.2914219e+02, 2.5917332e+02 );
expectedForces[488] = Vec3( -1.0231949e+03, 7.2426062e+02, 1.9111862e+02 );
expectedForces[489] = Vec3( 1.1408866e+03, 6.7858353e+02, -2.1410916e+02 );
expectedForces[490] = Vec3( -4.5559047e+02, -1.3597950e+02, -3.2284091e+02 );
expectedForces[491] = Vec3( -8.5558133e+02, -7.1748324e+01, 5.3332261e+02 );
expectedForces[492] = Vec3( -7.1393886e+02, -1.1275222e+03, -6.2147584e+02 );
expectedForces[493] = Vec3( 4.4029614e+02, 1.0518224e+02, 4.6519788e+02 );
expectedForces[494] = Vec3( -3.5770378e+02, 1.0311834e+03, 2.2141802e+02 );
expectedForces[495] = Vec3( -2.6023787e+02, 1.0070248e+03, -1.1113552e+03 );
expectedForces[496] = Vec3( -3.4950242e+02, 2.8418846e+01, 1.2865161e+03 );
expectedForces[497] = Vec3( 1.5030225e+02, -7.7257505e+02, 8.7232628e+02 );
expectedForces[498] = Vec3( -1.7416695e+02, 9.9945569e+02, -1.6742483e+02 );
expectedForces[499] = Vec3( 2.0837481e+02, -1.9388709e+02, 9.7409815e+01 );
expectedForces[500] = Vec3( -1.0129845e+02, -6.8652976e+02, 8.4930186e+02 );
expectedForces[501] = Vec3( 1.2276099e+03, 1.6531986e+02, 3.6342506e+02 );
expectedForces[502] = Vec3( -1.9998077e+02, -2.6164759e+02, -1.6601933e+02 );
expectedForces[503] = Vec3( -4.0356327e+02, 4.0549152e+02, 2.9710052e+02 );
expectedForces[504] = Vec3( -7.3045150e+02, -1.6677706e+03, -9.8671765e+02 );
expectedForces[505] = Vec3( -2.1441879e+02, 1.4962605e+03, 5.6350856e+02 );
expectedForces[506] = Vec3( 7.1102593e+02, 5.9407971e+02, 9.5452239e+02 );
expectedForces[507] = Vec3( 3.2291041e+02, 1.3943261e+03, -1.8477432e+03 );
expectedForces[508] = Vec3( -1.7778104e+02, 2.8034575e+02, 1.1385089e+03 );
expectedForces[509] = Vec3( -2.4943297e+02, -9.0965773e+02, 5.2737490e+02 );
expectedForces[510] = Vec3( -3.8318508e+02, 1.3999092e+03, -5.9960180e+02 );
expectedForces[511] = Vec3( 2.6930065e+01, -3.6603454e+02, 1.0460530e+03 );
expectedForces[512] = Vec3( -1.8964668e+02, -1.1663184e+03, -2.8438291e+02 );
expectedForces[513] = Vec3( -9.4679273e+02, 8.7408257e+01, -2.5740702e+02 );
expectedForces[514] = Vec3( 1.6558849e+02, 3.3561310e+02, 3.8532718e+02 );
expectedForces[515] = Vec3( 4.0403504e+02, -8.5545173e+02, 4.0647038e+02 );
expectedForces[516] = Vec3( 8.3825526e+02, 5.0343638e+01, -3.9171626e+02 );
expectedForces[517] = Vec3( -4.0069871e+02, -6.4140295e+02, 7.5218861e+01 );
expectedForces[518] = Vec3( -6.5213072e+02, 4.1689581e+02, -8.9280241e+01 );
expectedForces[519] = Vec3( 4.0832996e+02, -3.4272605e+02, -9.2740030e+02 );
expectedForces[520] = Vec3( -2.1128040e+01, -7.3467005e+02, 6.5449252e+02 );
expectedForces[521] = Vec3( -2.8042421e+02, 3.3193211e+02, 5.1272473e+02 );
expectedForces[522] = Vec3( -1.2057322e+03, 3.3276609e+02, 6.8838073e+02 );
expectedForces[523] = Vec3( 8.9270663e+02, 1.3914748e+02, -8.7213182e+02 );
expectedForces[524] = Vec3( 8.8063936e+02, -2.4952564e+02, -8.3942753e+01 );
expectedForces[525] = Vec3( 3.6527919e+02, 3.3758036e+02, -1.3449147e+03 );
expectedForces[526] = Vec3( 7.1836993e+01, -3.9380031e+01, 4.7169292e+02 );
expectedForces[527] = Vec3( -7.2114939e+01, -1.3679457e+02, 3.9080695e+02 );
expectedForces[528] = Vec3( 1.1465645e+02, -4.4994719e+02, -3.4180224e+02 );
expectedForces[529] = Vec3( -6.0950292e+01, 4.2825716e+02, -1.4233246e+02 );
expectedForces[530] = Vec3( -1.9112828e+02, -2.8511065e+00, 2.6894050e+02 );
expectedForces[531] = Vec3( 4.4955085e+02, 2.0459389e+02, 8.9486972e+02 );
expectedForces[532] = Vec3( 6.6339624e+01, -4.2734850e+01, -4.8004048e+02 );
expectedForces[533] = Vec3( -5.0521801e+02, -1.6330265e+02, -6.2374206e+02 );
expectedForces[534] = Vec3( -1.1019306e+03, -4.5760347e+02, 4.6134602e+01 );
expectedForces[535] = Vec3( 4.9278700e+02, 8.0495847e+02, -5.7470233e+01 );
expectedForces[536] = Vec3( 9.9361557e+02, -2.4453172e+02, -3.7696369e+02 );
expectedForces[537] = Vec3( -1.1168499e+03, -2.1108925e+02, -4.1233970e+02 );
expectedForces[538] = Vec3( 5.6559058e+02, -2.8153614e+02, 3.0539700e+02 );
expectedForces[539] = Vec3( 4.0805303e+02, 2.8796083e+02, -3.0009135e+01 );
expectedForces[540] = Vec3( -8.5249075e+02, -1.0560038e+03, -6.5111795e+02 );
expectedForces[541] = Vec3( 8.4653565e+02, 2.0615416e+02, -1.5085906e+02 );
expectedForces[542] = Vec3( -2.8200251e+02, 6.6950966e+02, 5.9661450e+02 );
expectedForces[543] = Vec3( -9.3339994e+01, 8.7084190e+02, -7.8375352e+02 );
expectedForces[544] = Vec3( 1.4187243e+02, 1.2829809e+02, 8.0626841e+02 );
expectedForces[545] = Vec3( 1.5403073e+02, -4.5932125e+02, -8.3051878e+00 );
expectedForces[546] = Vec3( 1.3919197e+03, 5.4728737e+02, -1.0548033e+03 );
expectedForces[547] = Vec3( -2.7215065e+02, 1.5112718e+02, 6.7366542e+02 );
expectedForces[548] = Vec3( -7.8677637e+02, -2.6895175e+02, 4.3374996e+02 );
expectedForces[549] = Vec3( 6.6014864e+02, -1.1474704e+03, -3.7199889e+02 );
expectedForces[550] = Vec3( -5.8741315e+02, 2.6286109e+02, 1.9036264e+02 );
expectedForces[551] = Vec3( 1.4325969e+02, 7.8928381e+02, 3.6304214e+02 );
expectedForces[552] = Vec3( -9.6661866e+02, -1.0462801e+03, -6.3261994e+02 );
expectedForces[553] = Vec3( 5.5171916e+02, 2.8672800e+02, 2.7240662e+02 );
expectedForces[554] = Vec3( 1.1625052e+03, 7.7864110e+02, -5.2588322e+02 );
expectedForces[555] = Vec3( 1.7042269e+03, -5.8973225e+02, 1.4814500e+02 );
expectedForces[556] = Vec3( -7.7324022e+02, 2.9167426e+02, -1.0262563e+02 );
expectedForces[557] = Vec3( -5.4655014e+02, -8.4339654e+01, 9.7375629e+02 );
expectedForces[558] = Vec3( -6.9618127e+02, -1.6878530e+02, 7.1078501e+02 );
expectedForces[559] = Vec3( 6.9623995e+02, -3.7038954e+01, 2.2671528e+02 );
expectedForces[560] = Vec3( -7.1025694e+01, -1.8643963e+02, -8.0181026e+02 );
expectedForces[561] = Vec3( -1.4598467e+02, 1.7170707e+03, -4.3305456e+02 );
expectedForces[562] = Vec3( 7.9582463e+02, -5.9551245e+02, 8.3485625e+01 );
expectedForces[563] = Vec3( -4.6812643e+02, -3.4598874e+02, -3.6753356e+01 );
expectedForces[564] = Vec3( -1.8586268e+02, 3.1377143e+02, -1.6616022e+03 );
expectedForces[565] = Vec3( 7.4400496e+02, 5.5058789e+02, 7.5374599e+02 );
expectedForces[566] = Vec3( -6.3347529e+02, -3.1407006e+02, 8.2964691e+02 );
expectedForces[567] = Vec3( -4.2499528e+02, 9.4575975e+02, -6.6700103e+02 );
expectedForces[568] = Vec3( -9.2637696e+02, -6.6301622e+02, 3.9913705e+02 );
expectedForces[569] = Vec3( 5.0588430e+02, -8.1942697e+01, 4.2128365e+02 );
expectedForces[570] = Vec3( 2.7165158e+02, 2.7387902e+02, 1.0850277e+03 );
expectedForces[571] = Vec3( -6.8391471e+00, -1.2886307e+02, -5.3501450e+02 );
expectedForces[572] = Vec3( -2.9936240e+02, -2.2085475e+02, -6.9670281e+01 );
expectedForces[573] = Vec3( 1.6853422e+02, 4.8410887e+02, 1.0517406e+03 );
expectedForces[574] = Vec3( -4.9287521e+02, 1.6557733e+01, -3.4008916e+02 );
expectedForces[575] = Vec3( 1.1132397e+02, -9.8734894e+02, -1.1154151e+02 );
expectedForces[576] = Vec3( 3.8645582e+02, 4.3709361e+02, 1.4861132e+03 );
expectedForces[577] = Vec3( -1.0169967e+03, -3.5279110e+02, -5.4860861e+02 );
expectedForces[578] = Vec3( 2.8875246e+02, 5.3726711e+01, -5.9395936e+02 );
expectedForces[579] = Vec3( 1.5169994e+03, 8.7535209e+01, 1.0103159e+03 );
expectedForces[580] = Vec3( -1.9439968e+02, -7.9639200e+02, -1.0439069e+03 );
expectedForces[581] = Vec3( -8.7374025e+02, 2.0597360e+02, 1.0218319e+02 );
expectedForces[582] = Vec3( 6.4275846e+02, -6.2671529e+02, 8.9274592e+02 );
expectedForces[583] = Vec3( -5.4449356e+01, 7.2615928e+02, -9.1355057e+02 );
expectedForces[584] = Vec3( -2.7242606e+02, 3.9376960e+02, -4.7692581e+01 );
expectedForces[585] = Vec3( 2.6578654e+02, -6.7385441e+02, -1.5306127e+03 );
expectedForces[586] = Vec3( 5.1049761e+02, 7.3430855e+02, 6.1178168e+02 );
expectedForces[587] = Vec3( -3.3593193e+02, 3.5079666e+01, 9.7444298e+02 );
expectedForces[588] = Vec3( -7.8227654e+01, -1.1050481e+03, 1.4161574e+03 );
expectedForces[589] = Vec3( -7.6753407e+02, 9.7291633e+02, 1.9943116e+02 );
expectedForces[590] = Vec3( 2.9274184e+02, -2.5706985e+01, -5.8944290e+02 );
expectedForces[591] = Vec3( -1.2502829e+03, 2.2304820e+02, -8.8573767e+02 );
expectedForces[592] = Vec3( 1.2218682e+02, -8.2110835e+02, 3.4276058e+02 );
expectedForces[593] = Vec3( 8.9529566e+02, -1.8417573e+02, 8.4717919e+02 );
expectedForces[594] = Vec3( -4.6475772e+01, -1.5493620e+03, 4.8004365e+02 );
expectedForces[595] = Vec3( 6.7104033e+02, 4.7267915e+02, -6.2630817e+02 );
expectedForces[596] = Vec3( -2.2771561e+02, 2.7463551e+02, -2.9704610e+00 );
expectedForces[597] = Vec3( 1.7757815e+02, -1.8906761e+03, -1.6656886e+02 );
expectedForces[598] = Vec3( -7.4745588e+01, 1.0353962e+03, 4.2924498e+02 );
expectedForces[599] = Vec3( -5.5648197e+02, 7.7838572e+02, -4.1677346e+02 );
expectedForces[600] = Vec3( -5.2972489e+02, 1.1967117e+02, 1.0565388e+03 );
expectedForces[601] = Vec3( 7.8379665e+02, -4.1803420e+02, 2.0308387e+02 );
expectedForces[602] = Vec3( 1.2705528e+02, 1.1663435e+02, -7.6514830e+02 );
expectedForces[603] = Vec3( -1.5203094e+03, -8.5825144e+01, -2.3039380e+02 );
expectedForces[604] = Vec3( 5.2063739e+02, -1.7259834e+02, -2.9854160e+01 );
expectedForces[605] = Vec3( 4.7448961e+02, 2.8282389e+02, 3.4257463e+01 );
expectedForces[606] = Vec3( 1.4519531e+03, -1.2031444e+03, -6.7084095e+02 );
expectedForces[607] = Vec3( -7.5308994e+02, -3.2117501e+02, 5.7700017e+02 );
expectedForces[608] = Vec3( -1.7643179e+02, 8.5655779e+02, -2.6285482e+02 );
expectedForces[609] = Vec3( -1.3868959e+03, -1.6195505e+01, -1.3783528e+03 );
expectedForces[610] = Vec3( 2.8034476e+02, -4.2360778e+02, 4.5904202e+02 );
expectedForces[611] = Vec3( 1.0938532e+03, 6.2455629e+02, -1.0108636e+02 );
expectedForces[612] = Vec3( 9.1439974e+01, -7.2813810e+02, 1.0197075e+03 );
expectedForces[613] = Vec3( 1.4048294e+02, 2.5667744e+02, -5.1914694e+02 );
expectedForces[614] = Vec3( -2.5604629e+01, 2.9915218e+01, -5.1582702e+02 );
expectedForces[615] = Vec3( 2.0331673e+02, 1.5538650e+02, -1.1836865e+03 );
expectedForces[616] = Vec3( -2.3788957e+02, -1.1872269e+02, 9.7052698e+02 );
expectedForces[617] = Vec3( -3.2419551e+01, -1.8828745e+02, 4.3037423e+02 );
expectedForces[618] = Vec3( -4.8585762e+02, 1.4114027e+02, 1.6021114e+02 );
expectedForces[619] = Vec3( 2.8744134e+02, -5.7197623e+02, -1.8323508e+02 );
expectedForces[620] = Vec3( 2.3652930e+02, -1.5448350e+01, 2.1721186e+01 );
expectedForces[621] = Vec3( 1.1684581e+03, 2.2790484e+02, 2.7798348e+02 );
expectedForces[622] = Vec3( -4.6823976e+02, -6.1804544e+02, 2.7193441e+02 );
expectedForces[623] = Vec3( -5.8173089e+02, 4.4573870e+02, -6.0699430e+02 );
expectedForces[624] = Vec3( 7.9759250e+02, 1.8480473e+03, -5.1434277e+02 );
expectedForces[625] = Vec3( -1.0945975e+03, -6.0402685e+02, 1.5843017e+02 );
expectedForces[626] = Vec3( 1.2334392e+02, -9.5602838e+02, 7.8137824e+02 );
expectedForces[627] = Vec3( -8.5863208e+02, -5.7413454e+02, 1.7014217e+02 );
expectedForces[628] = Vec3( -1.2232569e+02, 6.0505774e+02, -1.6806693e+02 );
expectedForces[629] = Vec3( 6.1488135e+02, 4.1603705e+02, 2.1121948e+02 );
expectedForces[630] = Vec3( 2.1858899e+02, 1.2961013e+03, 4.8534041e+02 );
expectedForces[631] = Vec3( 2.1292701e+02, -4.1049165e+02, 3.9057142e+00 );
expectedForces[632] = Vec3( -6.3342469e+02, -8.7529004e+02, 6.1928550e+01 );
expectedForces[633] = Vec3( -7.3207079e+02, -1.3874807e+03, 8.6303032e+02 );
expectedForces[634] = Vec3( 6.6660351e+02, 9.5813895e+02, -1.4555416e+02 );
expectedForces[635] = Vec3( 4.1800653e+02, 2.4677420e+02, -1.1424272e+03 );
expectedForces[636] = Vec3( 8.3570430e+02, -1.5342969e+03, -1.2510269e+03 );
expectedForces[637] = Vec3( -3.0635229e+02, 1.2465088e+03, -1.9679529e+01 );
expectedForces[638] = Vec3( -6.5317178e+02, -1.6432929e+02, 9.2427724e+02 );
expectedForces[639] = Vec3( 1.5665680e+03, 9.8040004e+01, 1.0786497e+02 );
expectedForces[640] = Vec3( -4.6590380e+02, -3.7603795e+02, -9.4955273e+02 );
expectedForces[641] = Vec3( -8.7572108e+02, 5.1750570e+02, -1.2268062e+02 );
expectedForces[642] = Vec3( 1.1575067e+03, -2.2857204e+02, -2.3816900e+02 );
expectedForces[643] = Vec3( -2.6229644e+02, 3.1069110e+02, -1.2098536e+02 );
expectedForces[644] = Vec3( -1.8195659e+02, -3.8984698e+02, 6.4622752e+02 );
expectedForces[645] = Vec3( 1.0756277e+03, 2.7459106e+01, 1.0850508e+03 );
expectedForces[646] = Vec3( -6.4620310e+02, 2.5885783e+02, -2.0567224e+02 );
expectedForces[647] = Vec3( -4.7388806e+02, -5.5561844e+02, -8.5019295e+02 );
double tolerance = 1.0e-03;
compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
}
// test computation of system multipole moments
static void testSystemMultipoleMoments( FILE* log ) {
std::string testName = "testSystemMultipoleMoments";
int numberOfParticles = 648;
int inputPmeGridDimension = 24;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
std::vector<double> outputMultipoleMoments;
std::vector< Vec3 > inputGrid;
std::vector< double > outputGridPotential;
setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName,
forces, energy, outputMultipoleMoments, inputGrid, outputGridPotential, log );
std::vector<double> tinkerMoments(13);
tinkerMoments[0] = 0.0000000e+00;
tinkerMoments[1] = -9.1118361e-01;
tinkerMoments[2] = 2.8371876e+00;
tinkerMoments[3] = 5.1518898e+00;
tinkerMoments[4] = -1.0768808e-01;
tinkerMoments[5] = -9.0458124e-01;
tinkerMoments[6] = 1.8460385e+00;
tinkerMoments[7] = -9.0458124e-01;
tinkerMoments[8] = 6.4395591e-02;
tinkerMoments[9] = 1.6692567e-01;
tinkerMoments[10] = 1.8460385e-00;
tinkerMoments[11] = 1.6692567e-01;
tinkerMoments[12] = 4.3292490e-02;
double tolerance = 1.0e-04;
if( log ){
(void) fprintf( log, "%s RelativeDifference Tinker OpenMM\n", testName.c_str() );
}
for( unsigned int ii = 0; ii < tinkerMoments.size(); ii++ ){
double difference;
if( fabs( tinkerMoments[ii] ) > 0.0 ){
difference = fabs( outputMultipoleMoments[ii] - tinkerMoments[ii] )/fabs( tinkerMoments[ii] );
} else {
difference = fabs( outputMultipoleMoments[ii] - tinkerMoments[ii] );
}
if( log ){
(void) fprintf( log, "%2d %15.7e %15.7e %15.7e\n", ii, difference, tinkerMoments[ii], outputMultipoleMoments[ii] );
}
if( difference > tolerance ){
std::stringstream details;
details << testName << "Multipole moment " << ii << " does not agree w/ TINKER computed moments: OpenMM=" << outputMultipoleMoments[ii];
details << " TINKER=" << tinkerMoments[ii] << " difference=" << difference;
throwException(__FILE__, __LINE__, details.str());
}
}
}
// test computation of multipole potential on a grid
static void testMultipoleGridPotential( FILE* log ) {
std::string testName = "testMultipoleGridPotential";
int numberOfParticles = 648;
int inputPmeGridDimension = 24;
double cutoff = 0.70;
std::vector<Vec3> forces;
double energy;
// initialize grid
int gridSize = 27;
std::vector<Vec3> inputGrid(gridSize);
inputGrid[0] = Vec3( -1.0318535e+00, -1.0224502e+00, -1.0202836e+00);
inputGrid[1] = Vec3( -1.0318535e+00, -1.0224502e+00, -3.4032700e-02);
inputGrid[2] = Vec3( -1.0318535e+00, -1.0224502e+00, 9.5221820e-01);
inputGrid[3] = Vec3( -1.0318535e+00, -3.0961200e-02, -1.0202836e+00);
inputGrid[4] = Vec3( -1.0318535e+00, -3.0961200e-02, -3.4032700e-02);
inputGrid[5] = Vec3( -1.0318535e+00, -3.0961200e-02, 9.5221820e-01);
inputGrid[6] = Vec3( -1.0318535e+00, 9.6052780e-01, -1.0202836e+00);
inputGrid[7] = Vec3( -1.0318535e+00, 9.6052780e-01, -3.4032700e-02);
inputGrid[8] = Vec3( -1.0318535e+00, 9.6052780e-01, 9.5221820e-01);
inputGrid[9] = Vec3( -3.3969000e-02, -1.0224502e+00, -1.0202836e+00);
inputGrid[10] = Vec3( -3.3969000e-02, -1.0224502e+00, -3.4032700e-02);
inputGrid[11] = Vec3( -3.3969000e-02, -1.0224502e+00, 9.5221820e-01);
inputGrid[12] = Vec3( -3.3969000e-02, -3.0961200e-02, -1.0202836e+00);
inputGrid[13] = Vec3( -3.3969000e-02, -3.0961200e-02, -3.4032700e-02);
inputGrid[14] = Vec3( -3.3969000e-02, -3.0961200e-02, 9.5221820e-01);
inputGrid[15] = Vec3( -3.3969000e-02, 9.6052780e-01, -1.0202836e+00);
inputGrid[16] = Vec3( -3.3969000e-02, 9.6052780e-01, -3.4032700e-02);
inputGrid[17] = Vec3( -3.3969000e-02, 9.6052780e-01, 9.5221820e-01);
inputGrid[18] = Vec3( 9.6391550e-01, -1.0224502e+00, -1.0202836e+00);
inputGrid[19] = Vec3( 9.6391550e-01, -1.0224502e+00, -3.4032700e-02);
inputGrid[20] = Vec3( 9.6391550e-01, -1.0224502e+00, 9.5221820e-01);
inputGrid[21] = Vec3( 9.6391550e-01, -3.0961200e-02, -1.0202836e+00);
inputGrid[22] = Vec3( 9.6391550e-01, -3.0961200e-02, -3.4032700e-02);
inputGrid[23] = Vec3( 9.6391550e-01, -3.0961200e-02, 9.5221820e-01);
inputGrid[24] = Vec3( 9.6391550e-01, 9.6052780e-01, -1.0202836e+00);
inputGrid[25] = Vec3( 9.6391550e-01, 9.6052780e-01, -3.4032700e-02);
inputGrid[26] = Vec3( 9.6391550e-01, 9.6052780e-01, 9.5221820e-01);
std::vector<double> outputGridPotential;
std::vector< double > outputMultipoleMoments;
setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::PME, AmoebaMultipoleForce::Mutual,
cutoff, inputPmeGridDimension, testName, forces, energy,
outputMultipoleMoments, inputGrid, outputGridPotential, log );
// TINKER computed grid values
std::vector<double> tinkerGridPotential(gridSize);
tinkerGridPotential[0] = 7.5696473e+01;
tinkerGridPotential[1] = -1.5382673e+01;
tinkerGridPotential[2] = 6.9487135e+01;
tinkerGridPotential[3] = 1.5459661e+03;
tinkerGridPotential[4] = -4.5138366e+02;
tinkerGridPotential[5] = 4.6553857e+01;
tinkerGridPotential[6] = 1.8486978e+01;
tinkerGridPotential[7] = -5.9235079e+01;
tinkerGridPotential[8] = 1.0448125e+01;
tinkerGridPotential[9] = 1.9529845e+00;
tinkerGridPotential[10] = 5.3587575e+00;
tinkerGridPotential[11] = -3.3794408e+01;
tinkerGridPotential[12] = 1.5197977e+01;
tinkerGridPotential[13] = 4.3613381e+02;
tinkerGridPotential[14] = 1.6620315e+01;
tinkerGridPotential[15] = 5.3724507e+01;
tinkerGridPotential[16] = 6.9026934e+02;
tinkerGridPotential[17] = -1.2708548e+01;
tinkerGridPotential[18] = -9.8826500e+02;
tinkerGridPotential[19] = 3.2952143e+01;
tinkerGridPotential[20] = 9.1165100e+02;
tinkerGridPotential[21] = 4.0844598e+01;
tinkerGridPotential[22] = -1.3509483e+01;
tinkerGridPotential[23] = 1.4499749e+00;
tinkerGridPotential[24] = 1.5011664e+02;
tinkerGridPotential[25] = -2.8581208e+02;
tinkerGridPotential[26] = 1.3960144e+02;
double tolerance = 3.0e-04;
for( unsigned int ii = 0; ii < gridSize; ii++ ){
double difference = fabs( (outputGridPotential[ii] - tinkerGridPotential[ii] )/tinkerGridPotential[ii] );
if( difference > tolerance ){
std::stringstream details;
details << testName << " potential for grid point " << ii << " does not agree w/ TINKER computed value: OpenMM=" << outputGridPotential[ii];
details << " TINKER=" << tinkerGridPotential[ii] << " difference=" << difference;
throwException(__FILE__, __LINE__, details.str());
}
}
}
int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestReferenceAmoebaMultipoleForce running test..." << std::endl;
FILE* log = NULL;
// tests using two ammonia molecules
// test direct polarization, no cutoff
testMultipoleAmmoniaDirectPolarization( log );
// test mutual polarization, no cutoff
testMultipoleAmmoniaMutualPolarization( log );
// test multipole direct & mutual polarization using PME
testMultipoleWaterPMEDirectPolarization( log );
testMultipoleWaterPMEMutualPolarization( log );
// check validation of traceless/symmetric quadrupole tensor
testQuadrupoleValidation( log );
// system w/ 2 ions and 2 water molecules
testMultipoleIonsAndWaterPMEMutualPolarization( log );
testMultipoleIonsAndWaterPMEDirectPolarization( log );
// test computation of system multipole moments
testSystemMultipoleMoments( log );
// test computation of grid potential
testMultipoleGridPotential( log );
// large box of water
testPMEMutualPolarizationLargeWater( 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 << "Done" << std::endl;
return 0;
}
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment