AmoebaBondForce.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        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/AmoebaBondForce.h"
#include "openmm/internal/AmoebaBondForceImpl.h"

using namespace OpenMM;

AmoebaBondForce::AmoebaBondForce() {
   _globalCubicK = _globalQuarticK = 0.0;
}

int AmoebaBondForce::addBond(int particle1, int particle2, double length, double quadraticK) {
    bonds.push_back(BondInfo(particle1, particle2, length, quadraticK ));
    return bonds.size()-1;
}

void AmoebaBondForce::getBondParameters(int index, int& particle1, int& particle2, double& length, double&  quadraticK ) const {
    particle1       = bonds[index].particle1;
    particle2       = bonds[index].particle2;
    length          = bonds[index].length;
    quadraticK      = bonds[index].quadraticK;
}

void AmoebaBondForce::setBondParameters(int index, int particle1, int particle2, double length, double quadraticK ) {
    bonds[index].particle1  = particle1;
    bonds[index].particle2  = particle2;
    bonds[index].length     = length;
    bonds[index].quadraticK = quadraticK;
}

void AmoebaBondForce::setAmoebaGlobalBondCubic(double cubicK ) {
    _globalCubicK           = cubicK;
}

void AmoebaBondForce::setAmoebaGlobalBondQuartic(double quarticK ) {
    _globalQuarticK         = quarticK;
}

double AmoebaBondForce::getAmoebaGlobalBondCubic( void ) const {
    return _globalCubicK;
}

double AmoebaBondForce::getAmoebaGlobalBondQuartic( void ) const {
    return _globalQuarticK;
}

ForceImpl* AmoebaBondForce::createImpl() const {
    return new AmoebaBondForceImpl(*this);
}

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