AmoebaOutOfPlaneBendForce.cpp

/* -------------------------------------------------------------------------- *
 *                                OpenMMAmoeba                                *
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 * This is part of the OpenMM molecular simulation toolkit originating from   *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/AmoebaOutOfPlaneBendForce.h"
#include "openmm/internal/AmoebaOutOfPlaneBendForceImpl.h"

using namespace OpenMM;

AmoebaOutOfPlaneBendForce::AmoebaOutOfPlaneBendForce() : usePeriodic(false) {
    _globalCubicK     = -0.1400000E-01;
    _globalQuarticK   =  0.5600000E-04;
    _globalPenticK    = -0.7000000E-06;
    _globalSexticK    =  0.2200000E-07;

}

double AmoebaOutOfPlaneBendForce::getAmoebaGlobalOutOfPlaneBendCubic() const {
    return _globalCubicK;
}

void AmoebaOutOfPlaneBendForce::setAmoebaGlobalOutOfPlaneBendCubic(double cubicK) {
    _globalCubicK           = cubicK;
}

double AmoebaOutOfPlaneBendForce::getAmoebaGlobalOutOfPlaneBendQuartic() const {
    return _globalQuarticK;
}

void AmoebaOutOfPlaneBendForce::setAmoebaGlobalOutOfPlaneBendQuartic(double quarticK) {
    _globalQuarticK         = quarticK;
}

double AmoebaOutOfPlaneBendForce::getAmoebaGlobalOutOfPlaneBendPentic() const {
    return _globalPenticK;
}

void AmoebaOutOfPlaneBendForce::setAmoebaGlobalOutOfPlaneBendPentic(double penticK) {
    _globalPenticK           = penticK;
}

double AmoebaOutOfPlaneBendForce::getAmoebaGlobalOutOfPlaneBendSextic() const {
    return _globalSexticK;
}

void AmoebaOutOfPlaneBendForce::setAmoebaGlobalOutOfPlaneBendSextic(double sexticK) {
    _globalSexticK         = sexticK;
}

int AmoebaOutOfPlaneBendForce::addOutOfPlaneBend(int particle1, int particle2, int particle3, int particle4, double k) {
    outOfPlaneBends.push_back(OutOfPlaneBendInfo(particle1, particle2, particle3, particle4, k));
    return outOfPlaneBends.size()-1;
}

void AmoebaOutOfPlaneBendForce::getOutOfPlaneBendParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4,
                                                            double& k) const {
    particle1       = outOfPlaneBends[index].particle1;
    particle2       = outOfPlaneBends[index].particle2;
    particle3       = outOfPlaneBends[index].particle3;
    particle4       = outOfPlaneBends[index].particle4;
    k               = outOfPlaneBends[index].k;
}

void AmoebaOutOfPlaneBendForce::setOutOfPlaneBendParameters(int index, int particle1, int particle2, int particle3, int particle4,
                                                            double k) {
    outOfPlaneBends[index].particle1  = particle1;
    outOfPlaneBends[index].particle2  = particle2;
    outOfPlaneBends[index].particle3  = particle3;
    outOfPlaneBends[index].particle4  = particle4;
    outOfPlaneBends[index].k          = k;
}

ForceImpl* AmoebaOutOfPlaneBendForce::createImpl() const {
    return new AmoebaOutOfPlaneBendForceImpl(*this);
}

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

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

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