AmoebaWcaDispersionForce.cpp

/* -------------------------------------------------------------------------- *
 *                                 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.               *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/AmoebaWcaDispersionForce.h"
#include "openmm/internal/AmoebaWcaDispersionForceImpl.h"
#include <cmath>

using namespace OpenMM;

AmoebaWcaDispersionForce::AmoebaWcaDispersionForce() {
    epso      = 0.1100;
    epsh      = 0.0135;
    rmino     = 1.7025;
    rminh     = 1.3275;
    awater    = 0.033428;
    slevy     = 1.0;
    shctd     = 0.81;
    dispoff   = 0.26;
}

int AmoebaWcaDispersionForce::addParticle( double radius, double epsilon ) {
    parameters.push_back(WcaDispersionInfo( radius, epsilon));
    return parameters.size()-1;
}

void AmoebaWcaDispersionForce::getParticleParameters(int particleIndex, double& radius, double& epsilon ) const {
    radius          = parameters[particleIndex].radius;
    epsilon         = parameters[particleIndex].epsilon;
}

void AmoebaWcaDispersionForce::setParticleParameters(int particleIndex, double radius, double epsilon ) {
    parameters[particleIndex].radius          = radius;
    parameters[particleIndex].epsilon         = epsilon;
}

double AmoebaWcaDispersionForce::getEpso() const {
    return epso;
}

double AmoebaWcaDispersionForce::getEpsh() const {
    return epsh;
}

double AmoebaWcaDispersionForce::getRmino() const {
    return rmino;
}

double AmoebaWcaDispersionForce::getRminh() const {
    return rminh;
}

double AmoebaWcaDispersionForce::getAwater() const {
    return awater;
}

double AmoebaWcaDispersionForce::getShctd() const {
    return shctd;
}

double AmoebaWcaDispersionForce::getDispoff() const {
    return dispoff;
}

double AmoebaWcaDispersionForce::getSlevy() const {
    return slevy;
}

void AmoebaWcaDispersionForce::setEpso( double inputEpso ){
    epso = inputEpso;
}

void AmoebaWcaDispersionForce::setEpsh( double inputEpsh ){
    epsh = inputEpsh;
}

void AmoebaWcaDispersionForce::setRmino( double inputRmino ){
    rmino = inputRmino;
}

void AmoebaWcaDispersionForce::setRminh( double inputRminh ){
    rminh = inputRminh;
}

void AmoebaWcaDispersionForce::setAwater( double inputAwater ){
    awater = inputAwater;
}

void AmoebaWcaDispersionForce::setShctd( double inputShctd ){
    shctd = inputShctd;
}

void AmoebaWcaDispersionForce::setDispoff( double inputDispoff ){
    dispoff = inputDispoff;
}

void AmoebaWcaDispersionForce::setSlevy( double inputSlevy ){
    slevy = inputSlevy;
}

ForceImpl* AmoebaWcaDispersionForce::createImpl() const {
    return new AmoebaWcaDispersionForceImpl(*this);
}

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