AmoebaGeneralizedKirkwoodForce.cpp

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
 * -------------------------------------------------------------------------- *
 * 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: Peter Eastman                                                     *
 * Contributors:                                                              *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/AmoebaGeneralizedKirkwoodForce.h"
#include "openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h"

using namespace OpenMM;

AmoebaGeneralizedKirkwoodForce::AmoebaGeneralizedKirkwoodForce() :
    solventDielectric(78.3), soluteDielectric(1.0), dielectricOffset(0.009), includeCavityTerm(1), probeRadius(0.14),
    tanhRescaling(false), beta0(0.9563), beta1(0.2578), beta2(0.0810), descreenOffset(0.0) {
     surfaceAreaFactor = -6.0* 3.1415926535*0.0216*1000.0*0.4184;
}

int AmoebaGeneralizedKirkwoodForce::addParticle(double charge, double radius, double scalingFactor) {
    particles.push_back(ParticleInfo(charge, radius, scalingFactor, radius, 0.0));
    return particles.size()-1;
}

int AmoebaGeneralizedKirkwoodForce::addParticle(double charge, double radius, double scalingFactor, double descreenRadius, double neckFactor) {
    particles.push_back(ParticleInfo(charge, radius, scalingFactor, descreenRadius, neckFactor));
    return particles.size()-1;
}

void AmoebaGeneralizedKirkwoodForce::getParticleParameters(int index, double& charge, double& radius, double& scalingFactor, double& descreenRadius, double& neckFactor) const {
    charge = particles[index].charge;
    radius = particles[index].radius;
    scalingFactor = particles[index].scalingFactor;
    descreenRadius = particles[index].descreenRadius;
    neckFactor = particles[index].neckFactor;
}

void AmoebaGeneralizedKirkwoodForce::setParticleParameters(int index, double charge, double radius, double scalingFactor, double descreenRadius, double neckFactor) {
    particles[index].charge = charge;
    particles[index].radius = radius;
    particles[index].scalingFactor = scalingFactor;
    particles[index].descreenRadius = descreenRadius;
    particles[index].neckFactor = neckFactor;
}

double AmoebaGeneralizedKirkwoodForce::getDielectricOffset() const {
    return dielectricOffset;
}

void AmoebaGeneralizedKirkwoodForce::setDielectricOffset(double inputDielectricOffset) {
    dielectricOffset = inputDielectricOffset;
}

int AmoebaGeneralizedKirkwoodForce::getIncludeCavityTerm() const {
    return includeCavityTerm;
}

void AmoebaGeneralizedKirkwoodForce::setIncludeCavityTerm(int inputIncludeCavityTerm) {
    includeCavityTerm = inputIncludeCavityTerm;
}

double AmoebaGeneralizedKirkwoodForce::getProbeRadius() const {
    return probeRadius;
}

void AmoebaGeneralizedKirkwoodForce::setProbeRadius(double inputProbeRadius) {
    probeRadius = inputProbeRadius;
}

double AmoebaGeneralizedKirkwoodForce::getSurfaceAreaFactor() const {
    return surfaceAreaFactor;
}

void AmoebaGeneralizedKirkwoodForce::setSurfaceAreaFactor(double inputSurfaceAreaFactor) {
    surfaceAreaFactor = inputSurfaceAreaFactor;
}

double AmoebaGeneralizedKirkwoodForce::getDescreenOffset() const {
    return descreenOffset;
}

void AmoebaGeneralizedKirkwoodForce::setDescreenOffset(double inputDescreenOffet) {
    descreenOffset = inputDescreenOffet;
}

ForceImpl* AmoebaGeneralizedKirkwoodForce::createImpl() const {
    return new AmoebaGeneralizedKirkwoodForceImpl(*this);
}

void AmoebaGeneralizedKirkwoodForce::updateParametersInContext(Context& context) {
    dynamic_cast<AmoebaGeneralizedKirkwoodForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}