LatticeStructures.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 UnaryCubicLatticeStructure : public AtomicStructure
{
protected:

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

public:

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

    int atomType() const { return _atomType; }

    void setAtomType(double atomType) { _atomType = atomType; }

    const ScalarDOF& latticeParameter() const { return _latticeParameter; }

    CoupledFitProperty& latticeParameterProperty() { return _latticeParameterProperty; }

private:

    int _atomType;

    ScalarDOF _latticeParameter;

    CoupledFitProperty _latticeParameterProperty;
};

class BinaryCubicLatticeStructure : public AtomicStructure
{
protected:

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

public:

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

    int atomTypeA() const { return _atomTypeA; }

    void setAtomTypeA(double atomType) { _atomTypeA = atomType; }

    int atomTypeB() const { return _atomTypeB; }

    void setAtomTypeB(double atomType) { _atomTypeB = atomType; }

    const ScalarDOF& latticeParameter() const { return _latticeParameter; }

    CoupledFitProperty& latticeParameterProperty() { return _latticeParameterProperty; }

private:

    int _atomTypeA, _atomTypeB;

    ScalarDOF _latticeParameter;

    CoupledFitProperty _latticeParameterProperty;

};

class UnaryHexaRhomboTetraLatticeStructure : public AtomicStructure
{
protected:

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

public:

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

    int atomType() const { return _atomType; }

    void setAtomType(double atomType) { _atomType = atomType; }

    const ScalarDOF& latticeParameter() const { return _latticeParameter; }

    const ScalarDOF& CtoAratio() const { return _CtoAratio; }

    CoupledFitProperty& latticeParameterProperty() { return _latticeParameterProperty; }

    CoupledFitProperty& CtoAratioProperty() { return _CtoAratioProperty; }

private:

    int _atomType;

    ScalarDOF _latticeParameter;

    ScalarDOF _CtoAratio;

    CoupledFitProperty _latticeParameterProperty;

    CoupledFitProperty _CtoAratioProperty;
};

class BinaryHexaRhomboTetraLatticeStructure : public AtomicStructure
{
protected:

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

public:

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

    int atomTypeA() const { return _atomTypeA; }

    void setAtomTypeA(double atomType) { _atomTypeA = atomType; }

    int atomTypeB() const { return _atomTypeB; }

    void setAtomTypeB(double atomType) { _atomTypeB = atomType; }

    const ScalarDOF& latticeParameter() const { return _latticeParameter; }

    const ScalarDOF& CtoAratio() const { return _CtoAratio; }

    CoupledFitProperty& latticeParameterProperty() { return _latticeParameterProperty; }

    CoupledFitProperty& CtoAratioProperty() { return _CtoAratioProperty; }

private:

    int _atomTypeA, _atomTypeB;

    ScalarDOF _latticeParameter;

    ScalarDOF _CtoAratio;

    CoupledFitProperty _latticeParameterProperty;

    CoupledFitProperty _CtoAratioProperty;
};

class FCCLatticeStructure : public UnaryCubicLatticeStructure
{
public:

    FCCLatticeStructure(const FPString& id, FitJob* job) : UnaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class BCCLatticeStructure : public UnaryCubicLatticeStructure
{
public:

    BCCLatticeStructure(const FPString& id, FitJob* job) : UnaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class HCPLatticeStructure : public UnaryHexaRhomboTetraLatticeStructure
{
public:

    HCPLatticeStructure(const FPString& id, FitJob* job) : UnaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class DHCPLatticeStructure : public UnaryHexaRhomboTetraLatticeStructure
{
public:

    DHCPLatticeStructure(const FPString& id, FitJob* job) : UnaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;
};

class betaSnLatticeStructure : public UnaryHexaRhomboTetraLatticeStructure
{
public:

    betaSnLatticeStructure(const FPString& id, FitJob* job) : UnaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class SCLatticeStructure : public UnaryCubicLatticeStructure
{
public:

    SCLatticeStructure(const FPString& id, FitJob* job) : UnaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class DIALatticeStructure : public UnaryCubicLatticeStructure
{
public:

    DIALatticeStructure(const FPString& id, FitJob* job) : UnaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class OMGLatticeStructure : public UnaryHexaRhomboTetraLatticeStructure
{
public:

    OMGLatticeStructure(const FPString& id, FitJob* job) : UnaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class B1LatticeStructure : public BinaryCubicLatticeStructure
{
public:

    B1LatticeStructure(const FPString& id, FitJob* job) : BinaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class B2LatticeStructure : public BinaryCubicLatticeStructure
{
public:

    B2LatticeStructure(const FPString& id, FitJob* job) : BinaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class B3LatticeStructure : public BinaryCubicLatticeStructure
{
public:

    B3LatticeStructure(const FPString& id, FitJob* job) : BinaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class B4LatticeStructure : public BinaryHexaRhomboTetraLatticeStructure
{
public:

    B4LatticeStructure(const FPString& id, FitJob* job);

    virtual void updateStructure() override;

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

    const ScalarDOF& internalParameterU() const { return _internalParameterU; }

    CoupledFitProperty& internalParameterUProperty() { return _internalParameterUProperty; }

private:

    ScalarDOF _internalParameterU;

    CoupledFitProperty _internalParameterUProperty;
};

class BhLatticeStructure : public BinaryHexaRhomboTetraLatticeStructure
{
public:

        BhLatticeStructure(const FPString& id, FitJob* job) : BinaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class C1LatticeStructure : public BinaryCubicLatticeStructure
{
public:

    C1LatticeStructure(const FPString& id, FitJob* job) : BinaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class C15LatticeStructure : public BinaryCubicLatticeStructure
{
public:

    C15LatticeStructure(const FPString& id, FitJob* job) : BinaryCubicLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class D2dLatticeStructure : public BinaryHexaRhomboTetraLatticeStructure
{
public:

        D2dLatticeStructure(const FPString& id, FitJob* job) : BinaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class Ni17Th2LatticeStructure : public BinaryHexaRhomboTetraLatticeStructure
{
public:

        Ni17Th2LatticeStructure(const FPString& id, FitJob* job) : BinaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class Th2Zn17LatticeStructure : public BinaryHexaRhomboTetraLatticeStructure
{
public:

        Th2Zn17LatticeStructure(const FPString& id, FitJob* job) : BinaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

class D8aLatticeStructure : public BinaryCubicLatticeStructure
{
public:

    D8aLatticeStructure(const FPString& id, FitJob* job) : BinaryCubicLatticeStructure(id, job) {};

    virtual void updateStructure() override;

};

class L12LatticeStructure : public BinaryCubicLatticeStructure
{
public:

    L12LatticeStructure(const FPString& id, FitJob* job) : BinaryCubicLatticeStructure(id, job) {};

    virtual void updateStructure() override;

};

class L10LatticeStructure : public BinaryHexaRhomboTetraLatticeStructure
{
public:

        L10LatticeStructure(const FPString& id, FitJob* job) : BinaryHexaRhomboTetraLatticeStructure(id, job) {}

    virtual void updateStructure() override;

};

} // End of namespace