SuperCellStructure.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 "AtomicStructure.h"
#include "../dof/DegreeOfFreedom.h"
#include "../properties/FitProperty.h"

namespace atomicrex {

class SuperCellStructure : public AtomicStructure
{
public:

    enum LatticeType {
        LATTICE_FCC,
        LATTICE_HCP,
        LATTICE_BCC
    };

    SuperCellStructure(const FPString& id, FitJob* job);

    virtual void updateStructure() override;

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

protected:

    Matrix3 unitCell() const;

    Matrix3 superCell() const;

    std::vector<std::pair<Point3, int>> unitCellBasis() const;

    std::vector<std::pair<Point3, int>> superCellAtoms() const;

private:

    LatticeType _latticeType = LATTICE_FCC;

    int _cellSize = 1;

    ScalarDOF _latticeParameter;

    ScalarDOF _CtoAratio;

    CoupledFitProperty _latticeParameterProperty;

    CoupledFitProperty _CtoAratioProperty;

protected:

    int _atomTypeA = 1;

};

} // End of namespace