AmoebaStretchBendForce.cpp

/* -------------------------------------------------------------------------- *
 *                                OpenMMAmoeba                                *
 * -------------------------------------------------------------------------- *
 * 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        *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/AmoebaStretchBendForce.h"
#include "openmm/internal/AmoebaStretchBendForceImpl.h"

using namespace OpenMM;

AmoebaStretchBendForce::AmoebaStretchBendForce() : usePeriodic(false) {
}

int AmoebaStretchBendForce::addStretchBend(int particle1, int particle2, int particle3,
                                           double lengthAB,  double lengthCB, double angle, double k1, double k2) {
    stretchBends.push_back(StretchBendInfo(particle1, particle2, particle3, lengthAB,  lengthCB, angle, k1, k2));
    return stretchBends.size()-1;
}

void AmoebaStretchBendForce::getStretchBendParameters(int index, int& particle1, int& particle2, int& particle3,
                                                      double& lengthAB, double& lengthCB, double& angle, double& k1, double& k2) const {
    particle1       = stretchBends[index].particle1;
    particle2       = stretchBends[index].particle2;
    particle3       = stretchBends[index].particle3;
    lengthAB        = stretchBends[index].lengthAB;
    lengthCB        = stretchBends[index].lengthCB;
    angle           = stretchBends[index].angle;
    k1              = stretchBends[index].k1;
    k2              = stretchBends[index].k2;
}

void AmoebaStretchBendForce::setStretchBendParameters(int index, int particle1, int particle2, int particle3,
                                                      double lengthAB,  double lengthCB, double angle, double k1, double k2) {
    stretchBends[index].particle1  = particle1;
    stretchBends[index].particle2  = particle2;
    stretchBends[index].particle3  = particle3;
    stretchBends[index].lengthAB   = lengthAB;
    stretchBends[index].lengthCB   = lengthCB;
    stretchBends[index].angle      = angle;
    stretchBends[index].k1         = k1;
    stretchBends[index].k2         = k2;
}

ForceImpl* AmoebaStretchBendForce::createImpl() const {
    return new AmoebaStretchBendForceImpl(*this);
}

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

void AmoebaStretchBendForce::setUsesPeriodicBoundaryConditions(bool periodic) {
    usePeriodic = periodic;
}

bool AmoebaStretchBendForce::usesPeriodicBoundaryConditions() const {
    return usePeriodic;
}