AmoebaCudaKernels.cpp

/* -------------------------------------------------------------------------- *
 *                               AmoebaOpenMM                                 *
 * -------------------------------------------------------------------------- *
 * This is part of the OpenMM molecular simulation toolkit originating from   *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
 * Biological Structures at Stanford, funded under the NIH Roadmap for        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
 *                                                                            *
 * Portions copyright (c) 2008-2009 Stanford University and the Authors.      *
 * Authors:                                                                   *
 * Contributors:                                                              *
 *                                                                            *
 * This program is free software: you can redistribute it and/or modify       *
 * it under the terms of the GNU Lesser General Public License as published   *
 * by the Free Software Foundation, either version 3 of the License, or       *
 * (at your option) any later version.                                        *
 *                                                                            *
 * This program is distributed in the hope that it will be useful,            *
 * but WITHOUT ANY WARRANTY; without even the implied warranty of             *
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              *
 * GNU Lesser General Public License for more details.                        *
 *                                                                            *
 * You should have received a copy of the GNU Lesser General Public License   *
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
 * -------------------------------------------------------------------------- */

#include "AmoebaCudaKernels.h"
#include "openmm/internal/ContextImpl.h"
#include "kernels/amoebaGpuTypes.h"
#include "kernels/cudaKernels.h"
#include "kernels/amoebaCudaKernels.h"
#include "internal/AmoebaMultipoleForceImpl.h"
#include "internal/AmoebaWcaDispersionForceImpl.h"
#include "openmm/internal/NonbondedForceImpl.h"

#include <cmath>
#ifdef _MSC_VER
#include <windows.h>
#endif

extern "C" int gpuSetConstants( gpuContext gpu );

using namespace OpenMM;
using namespace std;

// ***************************************************************************

static void computeAmoebaLocalForces( AmoebaCudaData& data ) {
    amoebaGpuContext gpu = data.getAmoebaGpu();

    if( 0 && data.getLog() ){
        (void) fprintf( data.getLog(), "computeAmoebaLocalForces\n" ); (void) fflush( data.getLog() );
    }

    data.initializeGpu();
    kCalculateAmoebaLocalForces(gpu);

}

CudaCalcAmoebaHarmonicBondForceKernel::CudaCalcAmoebaHarmonicBondForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) : 
                CalcAmoebaHarmonicBondForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaHarmonicBondForceKernel::~CudaCalcAmoebaHarmonicBondForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaHarmonicBondForceKernel::initialize(const System& system, const AmoebaHarmonicBondForce& force) {

    data.setAmoebaLocalForcesKernel( this );

    numBonds = force.getNumBonds();
    std::vector<int>   particle1(numBonds);
    std::vector<int>   particle2(numBonds);
    std::vector<float> length(numBonds);
    std::vector<float> quadratic(numBonds);

    for (int i = 0; i < numBonds; i++) {

        int particle1Index, particle2Index;
        double lengthValue, kValue;
        force.getBondParameters(i, particle1Index, particle2Index, lengthValue, kValue );

        particle1[i]     = particle1Index; 
        particle2[i]     = particle2Index; 
        length[i]        = static_cast<float>( lengthValue );
        quadratic[i]     = static_cast<float>( kValue );
    } 
    gpuSetAmoebaBondParameters( data.getAmoebaGpu(), particle1, particle2, length, quadratic, 
                                static_cast<float>(force.getAmoebaGlobalHarmonicBondCubic()),
                                static_cast<float>(force.getAmoebaGlobalHarmonicBondQuartic()) );
}

double CudaCalcAmoebaHarmonicBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}

CudaCalcAmoebaHarmonicAngleForceKernel::CudaCalcAmoebaHarmonicAngleForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) :
            CalcAmoebaHarmonicAngleForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaHarmonicAngleForceKernel::~CudaCalcAmoebaHarmonicAngleForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaHarmonicAngleForceKernel::initialize(const System& system, const AmoebaHarmonicAngleForce& force) {

    data.setAmoebaLocalForcesKernel( this );

    numAngles                     = force.getNumAngles();
    std::vector<int> particle1(numAngles);
    std::vector<int> particle2(numAngles);
    std::vector<int> particle3(numAngles);
    std::vector<float> angle(numAngles);
    std::vector<float> k(numAngles);

    for (int i = 0; i < numAngles; i++) {
        double angleValue, kQuadratic;
        force.getAngleParameters(i, particle1[i], particle2[i], particle3[i], angleValue, kQuadratic);
        angle[i]            = static_cast<float>( angleValue );
        k[i]                = static_cast<float>( kQuadratic );
    }
    gpuSetAmoebaAngleParameters(data.getAmoebaGpu(), particle1, particle2, particle3, angle, k,
                                static_cast<float>(force.getAmoebaGlobalHarmonicAngleCubic()),
                                static_cast<float>(force.getAmoebaGlobalHarmonicAngleQuartic()),
                                static_cast<float>(force.getAmoebaGlobalHarmonicAnglePentic()),
                                static_cast<float>(force.getAmoebaGlobalHarmonicAngleSextic()) );

}

double CudaCalcAmoebaHarmonicAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}

CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::CudaCalcAmoebaHarmonicInPlaneAngleForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) : 
          CalcAmoebaHarmonicInPlaneAngleForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::~CudaCalcAmoebaHarmonicInPlaneAngleForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::initialize(const System& system, const AmoebaHarmonicInPlaneAngleForce& force) {

    data.setAmoebaLocalForcesKernel( this );

    numAngles = force.getNumAngles();

    std::vector<int> particle1(numAngles);
    std::vector<int> particle2(numAngles);
    std::vector<int> particle3(numAngles);
    std::vector<int> particle4(numAngles);
    std::vector<float> angle(numAngles);
    std::vector<float> k(numAngles);

    for (int i = 0; i < numAngles; i++) {
        double angleValue, kQuadratic;
        force.getAngleParameters(i, particle1[i], particle2[i], particle3[i], particle4[i], angleValue, kQuadratic);
        //angle[i]            = static_cast<float>( (angleValue*RadiansToDegrees) );
        angle[i]            = static_cast<float>( angleValue );
        k[i]                = static_cast<float>( kQuadratic );
    }
    gpuSetAmoebaInPlaneAngleParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, angle, k,
                                       static_cast<float>( force.getAmoebaGlobalHarmonicInPlaneAngleCubic()),
                                       static_cast<float>( force.getAmoebaGlobalHarmonicInPlaneAngleQuartic()),
                                       static_cast<float>( force.getAmoebaGlobalHarmonicInPlaneAnglePentic()),
                                       static_cast<float>( force.getAmoebaGlobalHarmonicInPlaneAngleSextic() ) );

}

double CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}

CudaCalcAmoebaTorsionForceKernel::CudaCalcAmoebaTorsionForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) :
             CalcAmoebaTorsionForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaTorsionForceKernel::~CudaCalcAmoebaTorsionForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaTorsionForceKernel::initialize(const System& system, const AmoebaTorsionForce& force) {

    data.setAmoebaLocalForcesKernel( this );
    numTorsions                     = force.getNumTorsions();
    std::vector<int> particle1(numTorsions);
    std::vector<int> particle2(numTorsions);
    std::vector<int> particle3(numTorsions);
    std::vector<int> particle4(numTorsions);

    std::vector< std::vector<float> > torsionParameters1(numTorsions);
    std::vector< std::vector<float> > torsionParameters2(numTorsions);
    std::vector< std::vector<float> > torsionParameters3(numTorsions);

    for (int i = 0; i < numTorsions; i++) {

        std::vector<double> torsionParameter1;
        std::vector<double> torsionParameter2;
        std::vector<double> torsionParameter3;

        std::vector<float> torsionParameters1F(3);
        std::vector<float> torsionParameters2F(3);
        std::vector<float> torsionParameters3F(3);

        force.getTorsionParameters(i, particle1[i], particle2[i], particle3[i], particle4[i], torsionParameter1, torsionParameter2, torsionParameter3 );
        for ( unsigned int jj = 0; jj < torsionParameter1.size(); jj++) {
            torsionParameters1F[jj] = static_cast<float>(torsionParameter1[jj]);
            torsionParameters2F[jj] = static_cast<float>(torsionParameter2[jj]);
            torsionParameters3F[jj] = static_cast<float>(torsionParameter3[jj]);
        }
        torsionParameters1[i] = torsionParameters1F;
        torsionParameters2[i] = torsionParameters2F;
        torsionParameters3[i] = torsionParameters3F;
    }
    gpuSetAmoebaTorsionParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, torsionParameters1, torsionParameters2, torsionParameters3 );

}

double CudaCalcAmoebaTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}

CudaCalcAmoebaPiTorsionForceKernel::CudaCalcAmoebaPiTorsionForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) :
         CalcAmoebaPiTorsionForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaPiTorsionForceKernel::~CudaCalcAmoebaPiTorsionForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaPiTorsionForceKernel::initialize(const System& system, const AmoebaPiTorsionForce& force) {

    data.setAmoebaLocalForcesKernel( this );
    numPiTorsions                     = force.getNumPiTorsions();

    std::vector<int> particle1(numPiTorsions);
    std::vector<int> particle2(numPiTorsions);
    std::vector<int> particle3(numPiTorsions);
    std::vector<int> particle4(numPiTorsions);
    std::vector<int> particle5(numPiTorsions);
    std::vector<int> particle6(numPiTorsions);

    std::vector<float> torsionKParameters(numPiTorsions);

    for (int i = 0; i < numPiTorsions; i++) {

        double torsionKParameter;

        force.getPiTorsionParameters(i, particle1[i], particle2[i], particle3[i], particle4[i], particle5[i], particle6[i], torsionKParameter);
        torsionKParameters[i] = static_cast<float>(torsionKParameter);
    }
    gpuSetAmoebaPiTorsionParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, particle5, particle6, torsionKParameters);
}

double CudaCalcAmoebaPiTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}

CudaCalcAmoebaStretchBendForceKernel::CudaCalcAmoebaStretchBendForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) :
                   CalcAmoebaStretchBendForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaStretchBendForceKernel::~CudaCalcAmoebaStretchBendForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaStretchBendForceKernel::initialize(const System& system, const AmoebaStretchBendForce& force) {

    data.setAmoebaLocalForcesKernel( this );
    numStretchBends                     = force.getNumStretchBends();

    std::vector<int>   particle1(numStretchBends);
    std::vector<int>   particle2(numStretchBends);
    std::vector<int>   particle3(numStretchBends);
    std::vector<float> lengthABParameters(numStretchBends);
    std::vector<float> lengthCBParameters(numStretchBends);
    std::vector<float> angleParameters(numStretchBends);
    std::vector<float> kParameters(numStretchBends);

    for (int i = 0; i < numStretchBends; i++) {

        double lengthAB, lengthCB, angle, k;

        force.getStretchBendParameters(i, particle1[i], particle2[i], particle3[i], lengthAB, lengthCB, angle, k);
        lengthABParameters[i] = static_cast<float>(lengthAB);
        lengthCBParameters[i] = static_cast<float>(lengthCB);
        angleParameters[i]    = static_cast<float>(angle);
        kParameters[i]        = static_cast<float>(k);
    }
    gpuSetAmoebaStretchBendParameters(data.getAmoebaGpu(), particle1, particle2, particle3, lengthABParameters, lengthCBParameters, angleParameters, kParameters);

}

double CudaCalcAmoebaStretchBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}
CudaCalcAmoebaOutOfPlaneBendForceKernel::CudaCalcAmoebaOutOfPlaneBendForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) :
          CalcAmoebaOutOfPlaneBendForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaOutOfPlaneBendForceKernel::~CudaCalcAmoebaOutOfPlaneBendForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaOutOfPlaneBendForceKernel::initialize(const System& system, const AmoebaOutOfPlaneBendForce& force) {

    data.setAmoebaLocalForcesKernel( this );
    numOutOfPlaneBends                     = force.getNumOutOfPlaneBends();

    std::vector<int>   particle1(numOutOfPlaneBends);
    std::vector<int>   particle2(numOutOfPlaneBends);
    std::vector<int>   particle3(numOutOfPlaneBends);
    std::vector<int>   particle4(numOutOfPlaneBends);
    std::vector<float> kParameters(numOutOfPlaneBends);

    for (int i = 0; i < numOutOfPlaneBends; i++) {

        double k;

        force.getOutOfPlaneBendParameters(i, particle1[i], particle2[i], particle3[i], particle4[i], k);
        kParameters[i] = static_cast<float>(k);
    }
    gpuSetAmoebaOutOfPlaneBendParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, kParameters,
                                         static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendCubic()),
                                         static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendQuartic()),
                                         static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendPentic()),
                                         static_cast<float>( force.getAmoebaGlobalOutOfPlaneBendSextic() ) );

}

double CudaCalcAmoebaOutOfPlaneBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}

CudaCalcAmoebaTorsionTorsionForceKernel::CudaCalcAmoebaTorsionTorsionForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) :
                CalcAmoebaTorsionTorsionForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaTorsionTorsionForceKernel::~CudaCalcAmoebaTorsionTorsionForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaTorsionTorsionForceKernel::initialize(const System& system, const AmoebaTorsionTorsionForce& force) {

    data.setAmoebaLocalForcesKernel( this );
    numTorsionTorsions = force.getNumTorsionTorsions();

    // torsion-torsion parameters

    std::vector<int>   particle1(numTorsionTorsions);
    std::vector<int>   particle2(numTorsionTorsions);
    std::vector<int>   particle3(numTorsionTorsions);
    std::vector<int>   particle4(numTorsionTorsions);
    std::vector<int>   particle5(numTorsionTorsions);
    std::vector<int>   chiralCheckAtomIndex(numTorsionTorsions);
    std::vector<int>   gridIndices(numTorsionTorsions);

    for (int i = 0; i < numTorsionTorsions; i++) {
        force.getTorsionTorsionParameters(i, particle1[i], particle2[i], particle3[i],
                                             particle4[i], particle5[i],
                                             chiralCheckAtomIndex[i], gridIndices[i]);
    }
    gpuSetAmoebaTorsionTorsionParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, particle5, chiralCheckAtomIndex, gridIndices );

    // torsion-torsion grids

    numTorsionTorsionGrids = force.getNumTorsionTorsionGrids();
    std::vector< std::vector< std::vector< std::vector<float> > > > floatGrids;

    floatGrids.resize(numTorsionTorsionGrids);
    for (int i = 0; i < numTorsionTorsionGrids; i++) {

        TorsionTorsionGrid grid;
        force.getTorsionTorsionGrid(i, grid );

        floatGrids[i].resize( grid.size() );
        for (unsigned int ii = 0; ii < grid.size(); ii++) {

            floatGrids[i][ii].resize( grid[ii].size() );
            for (unsigned int jj = 0; jj < grid[ii].size(); jj++) {

                floatGrids[i][ii][jj].resize( grid[ii][jj].size() );
                for (unsigned int kk = 0; kk < grid[ii][kk].size(); kk++) {
                    floatGrids[i][ii][jj][kk] = static_cast<float>(grid[ii][jj][kk]);
                }
            }
        }
    }
    gpuSetAmoebaTorsionTorsionGrids(data.getAmoebaGpu(), floatGrids );

}

double CudaCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    if( data.getAmoebaLocalForcesKernel() == this ){
        computeAmoebaLocalForces( data );
    }
    return 0.0;
}

/* -------------------------------------------------------------------------- *
 *                             AmoebaMultipole                                *
 * -------------------------------------------------------------------------- */

static void computeAmoebaMultipoleForce( AmoebaCudaData& data ) {

    amoebaGpuContext gpu = data.getAmoebaGpu();
    data.initializeGpu();

    if( 0 && data.getLog() ){
        (void) fprintf( data.getLog(), "computeAmoebaMultipoleForce\n" );
        (void) fflush( data.getLog());
    }

    // calculate Born radii

    if( data.getHasAmoebaGeneralizedKirkwood() ){
        kCalculateObcGbsaBornSum(gpu->gpuContext);
        kReduceObcGbsaBornSum(gpu->gpuContext);
    }   

    // multipoles

    kCalculateAmoebaMultipoleForces(gpu, data.getHasAmoebaGeneralizedKirkwood() );

//kClearForces(gpu->gpuContext);
//kClearEnergy(gpu->gpuContext);
//(void) fprintf( data.getLog(), "computeAmoebaMultipoleForce clearing forces/energy after kCalculateAmoebaMultipoleForces()\n" );

    // GK

    if( data.getHasAmoebaGeneralizedKirkwood() ){
        kCalculateAmoebaKirkwood(gpu);
    }

    if( 0 && data.getLog() ){
        (void) fprintf( data.getLog(), "completed computeAmoebaMultipoleForce\n" );
        (void) fflush( data.getLog());
    }
}

CudaCalcAmoebaMultipoleForceKernel::CudaCalcAmoebaMultipoleForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) : 
         CalcAmoebaMultipoleForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaMultipoleForceKernel::~CudaCalcAmoebaMultipoleForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const AmoebaMultipoleForce& force) {

    numMultipoles   = force.getNumMultipoles();

    data.setHasAmoebaMultipole( true );

    std::vector<float> charges(numMultipoles);
    std::vector<float> dipoles(3*numMultipoles);
    std::vector<float> quadrupoles(9*numMultipoles);
    std::vector<float> tholes(numMultipoles);
    std::vector<float> dampingFactors(numMultipoles);
    std::vector<float> polarity(numMultipoles);
    std::vector<int>   axisTypes(numMultipoles);
    std::vector<int>   multipoleAtomId1s(numMultipoles);
    std::vector<int>   multipoleAtomId2s(numMultipoles);
    std::vector< std::vector< std::vector<int> > > multipoleAtomCovalentInfo(numMultipoles);
    std::vector<int> minCovalentIndices(numMultipoles);
    std::vector<int> minCovalentPolarizationIndices(numMultipoles);

    float scalingDistanceCutoff = static_cast<float>(force.getScalingDistanceCutoff());

    std::vector<AmoebaMultipoleForce::CovalentType> covalentList;
    covalentList.push_back( AmoebaMultipoleForce::Covalent12 );
    covalentList.push_back( AmoebaMultipoleForce::Covalent13 );
    covalentList.push_back( AmoebaMultipoleForce::Covalent14 );
    covalentList.push_back( AmoebaMultipoleForce::Covalent15 );

    std::vector<AmoebaMultipoleForce::CovalentType> polarizationCovalentList;
    polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent11 );
    polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent12 );
    polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent13 );
    polarizationCovalentList.push_back( AmoebaMultipoleForce::PolarizationCovalent14 );

    std::vector<int> covalentDegree;
    AmoebaMultipoleForceImpl::getCovalentDegree( force, covalentDegree );
    int dipoleIndex      = 0;
    int quadrupoleIndex  = 0;
    int maxCovalentRange = 0;
    double totalCharge   = 0.0;
    for (int i = 0; i < numMultipoles; i++) {

        // multipoles

        int axisType, multipoleAtomId1, multipoleAtomId2;
        double charge, tholeD, dampingFactorD, polarityD;
        std::vector<double> dipolesD;
        std::vector<double> quadrupolesD;
        force.getMultipoleParameters(i, charge, dipolesD, quadrupolesD, axisType, multipoleAtomId1, multipoleAtomId2,
                                     tholeD, dampingFactorD, polarityD );

        totalCharge                       += charge;
        axisTypes[i]                       = axisType;
        multipoleAtomId1s[i]               = multipoleAtomId1;
        multipoleAtomId2s[i]               = multipoleAtomId2;

        charges[i]                         = static_cast<float>(charge);
        tholes[i]                          = static_cast<float>(tholeD);
        dampingFactors[i]                  = static_cast<float>(dampingFactorD);
        polarity[i]                        = static_cast<float>(polarityD);

        dipoles[dipoleIndex++]             = static_cast<float>(dipolesD[0]);
        dipoles[dipoleIndex++]             = static_cast<float>(dipolesD[1]);
        dipoles[dipoleIndex++]             = static_cast<float>(dipolesD[2]);
        
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[0]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[1]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[2]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[3]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[4]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[5]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[6]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[7]);
        quadrupoles[quadrupoleIndex++]     = static_cast<float>(quadrupolesD[8]);

        // covalent info

        std::vector< std::vector<int> > covalentLists;
        force.getCovalentMaps(i, covalentLists );
        multipoleAtomCovalentInfo[i] = covalentLists;

        int minCovalentIndex, maxCovalentIndex;
        AmoebaMultipoleForceImpl::getCovalentRange( force, i, covalentList, &minCovalentIndex, &maxCovalentIndex );
        minCovalentIndices[i] = minCovalentIndex;
        if( maxCovalentRange < (maxCovalentIndex - minCovalentIndex) ){
            maxCovalentRange = maxCovalentIndex - minCovalentIndex;
        }

        AmoebaMultipoleForceImpl::getCovalentRange( force, i, polarizationCovalentList, &minCovalentIndex, &maxCovalentIndex );
        minCovalentPolarizationIndices[i] = minCovalentIndex;
        if( maxCovalentRange < (maxCovalentIndex - minCovalentIndex) ){
            maxCovalentRange = maxCovalentIndex - minCovalentIndex;
        }
    }

    int iterativeMethod = static_cast<int>(force.getMutualInducedIterationMethod());
    if( iterativeMethod != 0 ){
         throw OpenMMException("Iterative method for mutual induced dipoles not recognized.\n");
    }

    int nonbondedMethod = static_cast<int>(force.getNonbondedMethod());
    if( nonbondedMethod != 0 && nonbondedMethod != 1 ){
         throw OpenMMException("AmoebaMultipoleForce nonbonded method not recognized.\n");
    }

    gpuSetAmoebaMultipoleParameters(data.getAmoebaGpu(), charges, dipoles, quadrupoles, axisTypes, multipoleAtomId1s, multipoleAtomId2s,
                                    tholes, scalingDistanceCutoff, dampingFactors, polarity,
                                    multipoleAtomCovalentInfo, covalentDegree, minCovalentIndices, minCovalentPolarizationIndices, (maxCovalentRange+2),
                                    static_cast<int>(force.getMutualInducedIterationMethod()),
                                    force.getMutualInducedMaxIterations(),
                                    static_cast<float>( force.getMutualInducedTargetEpsilon()),
                                    nonbondedMethod,
                                    static_cast<float>( force.getCutoffDistance()),
                                    static_cast<float>( force.getAEwald()),
                                    static_cast<float>( force.getElectricConstant()) );
    if (nonbondedMethod == AmoebaMultipoleForce::PME) {
        double alpha;
        int xsize, ysize, zsize;
        NonbondedForce nb;
        nb.setEwaldErrorTolerance(force.getEwaldErrorTolerance());
        nb.setCutoffDistance(force.getCutoffDistance());
        std::vector<int> pmeGridDimension;
        force.getPmeGridDimensions( pmeGridDimension );
        if( 1 || pmeGridDimension[0] == 0 ){
            NonbondedForceImpl::calcPMEParameters(system, nb, alpha, xsize, ysize, zsize);
        } else {
            alpha = force.getAEwald();
            xsize = pmeGridDimension[0];
            ysize = pmeGridDimension[1];
            zsize = pmeGridDimension[2];
        }
        gpuSetAmoebaPMEParameters(data.getAmoebaGpu(), (float) alpha, xsize, ysize, zsize);
    }

}

double CudaCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    computeAmoebaMultipoleForce( data );
    return 0.0;
}

/* -------------------------------------------------------------------------- *
 *                       AmoebaGeneralizedKirkwood                            *
 * -------------------------------------------------------------------------- */

CudaCalcAmoebaGeneralizedKirkwoodForceKernel::CudaCalcAmoebaGeneralizedKirkwoodForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) : 
           CalcAmoebaGeneralizedKirkwoodForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaGeneralizedKirkwoodForceKernel::~CudaCalcAmoebaGeneralizedKirkwoodForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& system, const AmoebaGeneralizedKirkwoodForce& force) {

    data.setHasAmoebaGeneralizedKirkwood( true );

    int numParticles = system.getNumParticles();

    std::vector<float> radius(numParticles);
    std::vector<float> scale(numParticles);
    std::vector<float> charge(numParticles);

    for( int ii = 0; ii < numParticles; ii++ ){
        double particleCharge, particleRadius, scalingFactor;
        force.getParticleParameters(ii, particleCharge, particleRadius, scalingFactor);
        radius[ii]  = static_cast<float>( particleRadius );
        scale[ii]   = static_cast<float>( scalingFactor );
        charge[ii]  = static_cast<float>( particleCharge );
    }   
    gpuSetAmoebaObcParameters( data.getAmoebaGpu(), static_cast<float>(force.getSoluteDielectric() ), 
                               static_cast<float>( force.getSolventDielectric() ), 
                               static_cast<float>( force.getDielectricOffset() ), radius, scale, charge,
                               force.getIncludeCavityTerm(),
                               static_cast<float>( force.getProbeRadius() ), 
                               static_cast<float>( force.getSurfaceAreaFactor() ) ); 
}

double CudaCalcAmoebaGeneralizedKirkwoodForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    // handled in computeAmoebaMultipoleForce()
    return 0.0;
}

static void computeAmoebaVdwForce( AmoebaCudaData& data ) {

    amoebaGpuContext gpu = data.getAmoebaGpu();
    data.initializeGpu();

    // Vdw14_7F

    kCalculateAmoebaVdw14_7Forces(gpu);
}

CudaCalcAmoebaVdwForceKernel::CudaCalcAmoebaVdwForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) :
       CalcAmoebaVdwForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaVdwForceKernel::~CudaCalcAmoebaVdwForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const AmoebaVdwForce& force) {

    // per-particle parameters

    int numParticles = system.getNumParticles();

    std::vector<int> indexIVs(numParticles);
    std::vector<int> indexClasses(numParticles);
    std::vector< std::vector<int> > allExclusions(numParticles);
    std::vector<float> sigmas(numParticles);
    std::vector<float> epsilons(numParticles);
    std::vector<float> reductions(numParticles);
    for( int ii = 0; ii < numParticles; ii++ ){

        int indexIV, indexClass;
        double sigma, epsilon, reduction;
        std::vector<int> exclusions;

        force.getParticleParameters( ii, indexIV, indexClass, sigma, epsilon, reduction );
        force.getParticleExclusions( ii, exclusions );
        for( unsigned int jj = 0; jj < exclusions.size(); jj++ ){
           allExclusions[ii].push_back( exclusions[jj] );
        }

        indexIVs[ii]      = indexIV;
        indexClasses[ii]  = indexClass;
        sigmas[ii]        = static_cast<float>( sigma );
        epsilons[ii]      = static_cast<float>( epsilon );
        reductions[ii]    = static_cast<float>( reduction );
    }   

    gpuSetAmoebaVdwParameters( data.getAmoebaGpu(), indexIVs, indexClasses, sigmas, epsilons, reductions,
                               force.getSigmaCombiningRule(), force.getEpsilonCombiningRule(),
                               allExclusions );
}

double CudaCalcAmoebaVdwForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    computeAmoebaVdwForce( data );
    return 0.0;
}

/* -------------------------------------------------------------------------- *
 *                           AmoebaWcaDispersion                              *
 * -------------------------------------------------------------------------- */

static void computeAmoebaWcaDispersionForce( AmoebaCudaData& data ) {

    data.initializeGpu();
    if( 0 && data.getLog() ){
        (void) fprintf( data.getLog(), "Calling computeAmoebaWcaDispersionForce  " ); (void) fflush( data.getLog() );
    }

    kCalculateAmoebaWcaDispersionForces( data.getAmoebaGpu() );

    if( 0 && data.getLog() ){
        (void) fprintf( data.getLog(), " -- completed\n" ); (void) fflush( data.getLog() );
    }
}

CudaCalcAmoebaWcaDispersionForceKernel::CudaCalcAmoebaWcaDispersionForceKernel(std::string name, const Platform& platform, AmoebaCudaData& data, System& system) : 
           CalcAmoebaWcaDispersionForceKernel(name, platform), data(data), system(system) {
    data.incrementKernelCount();
}

CudaCalcAmoebaWcaDispersionForceKernel::~CudaCalcAmoebaWcaDispersionForceKernel() {
    data.decrementKernelCount();
}

void CudaCalcAmoebaWcaDispersionForceKernel::initialize(const System& system, const AmoebaWcaDispersionForce& force) {

    // per-particle parameters

    int numParticles = system.getNumParticles();
    std::vector<float> radii(numParticles);
    std::vector<float> epsilons(numParticles);
    for( int ii = 0; ii < numParticles; ii++ ){

        double radius, epsilon;
        force.getParticleParameters( ii, radius, epsilon );

        radii[ii]         = static_cast<float>( radius );
        epsilons[ii]      = static_cast<float>( epsilon );
    }   
    float totalMaximumDispersionEnergy =  static_cast<float>( AmoebaWcaDispersionForceImpl::getTotalMaximumDispersionEnergy( force ) );
    gpuSetAmoebaWcaDispersionParameters( data.getAmoebaGpu(), radii, epsilons, totalMaximumDispersionEnergy,
                                          static_cast<float>( force.getEpso( )),
                                          static_cast<float>( force.getEpsh( )),
                                          static_cast<float>( force.getRmino( )),
                                          static_cast<float>( force.getRminh( )),
                                          static_cast<float>( force.getAwater( )),
                                          static_cast<float>( force.getShctd( )),
                                          static_cast<float>( force.getDispoff( ) ) );
}

double CudaCalcAmoebaWcaDispersionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
    computeAmoebaWcaDispersionForce( data );
    return 0.0;
}