TabulatedEAMPotential.h

//
//  Copyright (C) 2017, Alexander Stukowski and Paul Erhart
//
//  This file is part of atomicrex.
//
//  Atomicrex is free software; you can redistribute it and/or modify
//  it under the terms of the GNU General Public License as published by
//  the Free Software Foundation; either version 3 of the License, or
//  (at your option) any later version.
//
//  Atomicrex is distributed in the hope that it will be useful,
//  but WITHOUT ANY WARRANTY; without even the implied warranty of
//  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
//  GNU General Public License for more details.
//
//  You should have received a copy of the GNU General Public License
//  along with this program.  If not, see <http://www.gnu.org/licenses/>.
//

#pragma once

#include "Potential.h"
#include "functions/GridCubicSpline.h"

namespace atomicrex {

class TabulatedEAMPotential : public Potential
{
public:

    TabulatedEAMPotential(const FPString& id, FitJob* job) : Potential(id, job, "Tabulated-EAM") {}

    virtual double cutoff() const override { return _cutoff; }

    virtual double computeEnergyAndForces(AtomicStructure& structure, NeighborList& neighborList) override;

    virtual double computeEnergy(AtomicStructure& structure, NeighborList& neighborList) override;

    virtual size_t perAtomDataSize() const override { return sizeof(EAMAtomData); }

public:

    void parseFuncflEAMFile(const FPString& filename);

    void parseSetflEAMFile(const FPString& filename);

    virtual void parse(XML::Element potentialElement) override;

private:

    GridCubicSpline z2r;        // z2r(r_ij)
    GridCubicSpline rho;        // rho(r_ij)
    GridCubicSpline U;          // U(rho)

    double _cutoff;                 // The local cutoff radius.

    struct EAMAtomData {
        double rho, Uprime;
    };
};

} // End of namespace