RBTorsionForce.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                                                     *
 * Contributors:                                                              *
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#include "Force.h"
#include "OpenMMException.h"
#include "RBTorsionForce.h"
#include "internal/RBTorsionForceImpl.h"

using namespace OpenMM;

RBTorsionForce::RBTorsionForce(int numTorsions) : rbTorsions(numTorsions) {
}

void RBTorsionForce::getTorsionParameters(int index, int& atom1, int& atom2, int& atom3, int& atom4, double& c0, double& c1, double& c2, double& c3, double& c4, double& c5) const {
    atom1 = rbTorsions[index].atom1;
    atom2 = rbTorsions[index].atom2;
    atom3 = rbTorsions[index].atom3;
    atom4 = rbTorsions[index].atom4;
    c0 = rbTorsions[index].c[0];
    c1 = rbTorsions[index].c[1];
    c2 = rbTorsions[index].c[2];
    c3 = rbTorsions[index].c[3];
    c4 = rbTorsions[index].c[4];
    c5 = rbTorsions[index].c[5];
}

void RBTorsionForce::setTorsionParameters(int index, int atom1, int atom2, int atom3, int atom4, double c0, double c1, double c2, double c3, double c4, double c5) {
    rbTorsions[index].atom1 = atom1;
    rbTorsions[index].atom2 = atom2;
    rbTorsions[index].atom3 = atom3;
    rbTorsions[index].atom4 = atom4;
    rbTorsions[index].c[0] = c0;
    rbTorsions[index].c[1] = c1;
    rbTorsions[index].c[2] = c2;
    rbTorsions[index].c[3] = c3;
    rbTorsions[index].c[4] = c4;
    rbTorsions[index].c[5] = c5;
}

ForceImpl* RBTorsionForce::createImpl() {
    return new RBTorsionForceImpl(*this);
}