Crystal.h

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//  ************************************************************************************************
//
//  BornAgain: simulate and fit reflection and scattering
//
//! @file      Sample/Particle/Crystal.h
//! @brief     Defines class Crystal.
//!
//! @homepage  http://www.bornagainproject.org
//! @license   GNU General Public License v3 or higher (see COPYING)
//! @copyright Forschungszentrum Jülich GmbH 2018
//! @authors   Scientific Computing Group at MLZ (see CITATION, AUTHORS)
//
//  ************************************************************************************************
 
#ifndef BORNAGAIN_SAMPLE_PARTICLE_CRYSTAL_H
#define BORNAGAIN_SAMPLE_PARTICLE_CRYSTAL_H
 
#include "Sample/Scattering/ISampleNode.h"
#include <heinz/Vectors3D.h>
 
class Admixtures;
class IParticle;
class IRotation;
class Lattice3D;
 
//! A crystal structure, defined by a Bravais lattice, a basis, and a position variance.
//!
//! Computations are delegated to class ReMesocrystal.
//!
//! Used in MesoCrystal, where it is given an outer shape.
//!
//! @ingroup samples
 
class Crystal : public ISampleNode {
public:
    Crystal(const IParticle& basis, const Lattice3D& lattice, double position_variance = 0);
    ~Crystal() override;
 
    Crystal* clone() const override;
    std::string className() const final { return "Crystal"; }
    std::vector<const INode*> nodeChildren() const override;
    std::vector<ParaMeta> parDefs() const final
    {
        return {{"Variance", "nm?", "position variance", 0, +INF, 0}};
    }
 
    const IParticle* basis() const { return m_basis.get(); }
    const Lattice3D* lattice() const { return m_lattice.get(); }
    double position_variance() const { return m_position_variance; }
 
    Crystal* transformed(const IRotation* rotation, const R3& translation) const;
 
private:
    Crystal(IParticle* basis, const Lattice3D& lattice, double position_variance = 0);
 
    std::unique_ptr<IParticle> m_basis;
    std::unique_ptr<Lattice3D> m_lattice;
    const double m_position_variance;
};
 
#endif // BORNAGAIN_SAMPLE_PARTICLE_CRYSTAL_H