HarmonicBondForce.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 Stanford University and the Authors.           *
 * Authors: Peter Eastman                                                     *
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#include "Force.h"
#include "OpenMMException.h"
#include "HarmonicBondForce.h"
#include "internal/HarmonicBondForceImpl.h"

using namespace OpenMM;

HarmonicBondForce::HarmonicBondForce(int numBonds) : bonds(numBonds) {
}

void HarmonicBondForce::getBondParameters(int index, int& atom1, int& atom2, double& length, double& k) const {
    atom1 = bonds[index].atom1;
    atom2 = bonds[index].atom2;
    length = bonds[index].length;
    k = bonds[index].k;
}

void HarmonicBondForce::setBondParameters(int index, int atom1, int atom2, double length, double k) {
    bonds[index].atom1 = atom1;
    bonds[index].atom2 = atom2;
    bonds[index].length = length;
    bonds[index].k = k;
}

ForceImpl* HarmonicBondForce::createImpl() {
    return new HarmonicBondForceImpl(*this);
}