HarmonicAngleForce.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/HarmonicAngleForce.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/HarmonicAngleForceImpl.h"

using namespace OpenMM;

HarmonicAngleForce::HarmonicAngleForce() {
}

int HarmonicAngleForce::addAngle(int particle1, int particle2, int particle3, double angle, double k) {
    angles.push_back(AngleInfo(particle1, particle2, particle3, angle, k));
    return angles.size()-1;
}

void HarmonicAngleForce::getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& angle, double& k) const {
    ASSERT_VALID_INDEX(index, angles);
    particle1 = angles[index].particle1;
    particle2 = angles[index].particle2;
    particle3 = angles[index].particle3;
    angle = angles[index].angle;
    k = angles[index].k;
}

void HarmonicAngleForce::setAngleParameters(int index, int particle1, int particle2, int particle3, double angle, double k) {
    ASSERT_VALID_INDEX(index, angles);
    angles[index].particle1 = particle1;
    angles[index].particle2 = particle2;
    angles[index].particle3 = particle3;
    angles[index].angle = angle;
    angles[index].k = k;
}

ForceImpl* HarmonicAngleForce::createImpl() const {
    return new HarmonicAngleForceImpl(*this);
}

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