AmoebaSASAForce.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 "AmoebaSASAForce.h"
#include "internal/AmoebaSASAForceImpl.h"

using namespace OpenMM;

AmoebaSASAForce::AmoebaSASAForce() : probeRadius(0.14) {
}

int AmoebaSASAForce::addParticle( double radius, double weight) {
    particles.push_back(ParticleInfo(radius, weight));
    return particles.size()-1;
}

void AmoebaSASAForce::getParticleParameters(int index, double& radius, double& weight) const {
    radius = particles[index].radius;
    weight = particles[index].weight;
}

void AmoebaSASAForce::setParticleParameters(int index, double radius, double weight) {
    particles[index].radius = radius;
    particles[index].weight = weight;
}

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

void AmoebaSASAForce::setProbeRadius(double distance) {
    probeRadius = distance;
}

ForceImpl* AmoebaSASAForce::createImpl() {
    return new AmoebaSASAForceImpl(*this);
}