AmoebaVdwForce.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.               *
 *                                                                            *
 * Portions copyright (c) 2008-2009 Stanford University and the Authors.      *
 * Authors:                                                                   *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/AmoebaVdwForce.h"
#include "openmm/internal/AmoebaVdwForceImpl.h"

using namespace OpenMM;
using std::string;
using std::vector;

AmoebaVdwForce::AmoebaVdwForce() : nonbondedMethod(NoCutoff), sigmaCombiningRule("CUBIC-MEAN"), epsilonCombiningRule("HHG"), cutoff(1.0e+10), useDispersionCorrection(true) {
}

int AmoebaVdwForce::addParticle(int parentIndex, double sigma, double epsilon, double reductionFactor ) {
    parameters.push_back(VdwInfo(parentIndex, sigma, epsilon, reductionFactor));
    return parameters.size()-1;
}

void AmoebaVdwForce::getParticleParameters(int particleIndex, int& parentIndex,
                                           double& sigma, double& epsilon, double& reductionFactor ) const {
    parentIndex     = parameters[particleIndex].parentIndex;
    sigma           = parameters[particleIndex].sigma;
    epsilon         = parameters[particleIndex].epsilon;
    reductionFactor = parameters[particleIndex].reductionFactor;
}

void AmoebaVdwForce::setParticleParameters(int particleIndex, int parentIndex,
                                           double sigma, double epsilon, double reductionFactor ) {
    parameters[particleIndex].parentIndex     = parentIndex;
    parameters[particleIndex].sigma           = sigma;
    parameters[particleIndex].epsilon         = epsilon;
    parameters[particleIndex].reductionFactor = reductionFactor;
}

void AmoebaVdwForce::setSigmaCombiningRule( const std::string& inputSigmaCombiningRule ) {
    sigmaCombiningRule = inputSigmaCombiningRule;
}

const std::string& AmoebaVdwForce::getSigmaCombiningRule( void ) const {
    return sigmaCombiningRule;
}

void AmoebaVdwForce::setEpsilonCombiningRule( const std::string& inputEpsilonCombiningRule ) {
    epsilonCombiningRule = inputEpsilonCombiningRule;
}

const std::string& AmoebaVdwForce::getEpsilonCombiningRule( void ) const {
    return epsilonCombiningRule;
}

void AmoebaVdwForce::setParticleExclusions( int particleIndex, const std::vector< int >& inputExclusions ) {

   if( exclusions.size() < parameters.size() ){
       exclusions.resize( parameters.size() );
   }
   if(  static_cast<int>(exclusions.size()) < particleIndex ){
       exclusions.resize( particleIndex + 10 );
   }
   for( unsigned int ii = 0; ii < inputExclusions.size(); ii++ ){
       exclusions[particleIndex].push_back( inputExclusions[ii] );
   }
}

void AmoebaVdwForce::getParticleExclusions( int particleIndex, std::vector< int >& outputExclusions ) const {

   if( particleIndex < static_cast<int>(exclusions.size()) ){
       outputExclusions.resize( exclusions[particleIndex].size() );
       for( unsigned int ii = 0; ii < exclusions[particleIndex].size(); ii++ ){
           outputExclusions[ii] = exclusions[particleIndex][ii];
       }
   }

}

void AmoebaVdwForce::setCutoff( double inputCutoff ){
    cutoff = inputCutoff;
}

double AmoebaVdwForce::getCutoff( void ) const {
    return cutoff;
}

AmoebaVdwForce::NonbondedMethod AmoebaVdwForce::getNonbondedMethod() const {
    return nonbondedMethod;
}

void AmoebaVdwForce::setNonbondedMethod(NonbondedMethod method) {
    nonbondedMethod = method;
}

ForceImpl* AmoebaVdwForce::createImpl() const {
    return new AmoebaVdwForceImpl(*this);
}

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