Potential.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 "../Atomicrex.h"
#include "../job/FitObject.h"
#include "../job/FitJob.h"

namespace atomicrex {

class AtomicStructure;  // Declared in AtomicStructure.h
class NeighborList;     // Declared in NeighborList.h
class DegreeOfFreedom;  // Declared in DegreeOfFreedom.h

class Potential : public FitObject
{
public:

    Potential(const FPString& id, FitJob* job, const FPString& tag = FPString());

    void enableInteraction(int speciesA, int speciesB) {
        BOOST_ASSERT(_interactionFlags.size() == job()->numAtomTypes());
        BOOST_ASSERT(speciesA >= 0 && speciesA < _interactionFlags.size());
        BOOST_ASSERT(_interactionFlags[speciesA].size() == job()->numAtomTypes());
        BOOST_ASSERT(speciesB >= 0 && speciesB < _interactionFlags[speciesA].size());
        BOOST_ASSERT(_atomTypeFlags.size() == job()->numAtomTypes());
        _interactionFlags[speciesA][speciesB] = true;
        _interactionFlags[speciesB][speciesA] = true;
        _atomTypeFlags[speciesA] = true;
        _atomTypeFlags[speciesB] = true;
    }

    bool interacting(int speciesA, int speciesB) const {
        BOOST_ASSERT(_interactionFlags.size() == job()->numAtomTypes());
        BOOST_ASSERT(speciesA >= 0 && speciesA < _interactionFlags.size());
        BOOST_ASSERT(_interactionFlags[speciesA].size() == job()->numAtomTypes());
        BOOST_ASSERT(speciesB >= 0 && speciesB < _interactionFlags[speciesA].size());
        return _interactionFlags[speciesA][speciesB];
    }

    bool isAtomTypeEnabled(int species) const {
        BOOST_ASSERT(_atomTypeFlags.size() == job()->numAtomTypes());
        BOOST_ASSERT(species >= 0 && species < _atomTypeFlags.size());
        return _atomTypeFlags[species];
    }

    virtual double cutoff() const = 0;

    virtual double computeEnergyAndForces(AtomicStructure& structure, NeighborList& neighborList) = 0;

    virtual double computeEnergy(AtomicStructure& structure, NeighborList& neighborList) = 0;

    virtual void outputResults();

    virtual size_t perAtomDataSize() const { return 0; }

    virtual size_t perBondDataSize() const { return 0; }

public:

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

    virtual void preparePotential() {}

    virtual XML::OElement generateXMLDefinition() { return XML::OElement(); }

private:

    std::vector<bool> _atomTypeFlags;

    std::vector<std::vector<bool>> _interactionFlags;

    FPString _outputDefinitionFile;
};

} // End of namespace