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) 2008-2009 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/RBTorsionForce.h"
#include "openmm/internal/RBTorsionForceImpl.h"

using namespace OpenMM;

RBTorsionForce::RBTorsionForce() {
}

void RBTorsionForce::addTorsion(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) {
    rbTorsions.push_back(RBTorsionInfo(particle1, particle2, particle3, particle4, c0, c1, c2, c3, c4, c5));
}

void RBTorsionForce::getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& c0, double& c1, double& c2, double& c3, double& c4, double& c5) const {
    particle1 = rbTorsions[index].particle1;
    particle2 = rbTorsions[index].particle2;
    particle3 = rbTorsions[index].particle3;
    particle4 = rbTorsions[index].particle4;
    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 particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) {
    rbTorsions[index].particle1 = particle1;
    rbTorsions[index].particle2 = particle2;
    rbTorsions[index].particle3 = particle3;
    rbTorsions[index].particle4 = particle4;
    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);
}