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

namespace atomicrex {

class PointDefectStructure : public SuperCellStructure
{
public:

    PointDefectStructure(const FPString& id, FitJob* job) : SuperCellStructure(id, job) {}

    virtual void updateStructure() override;

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

private:

    std::vector<int> _vacancyIndices;

    std::vector<int> _substitutionalIndices;
    std::vector<int> _substitutionalTypes;

    std::vector<Point3> _interstitialPositions;
    std::vector<int> _interstitialTypes;
};

} // End of namespace