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// ************************************************************************************************
//
// BornAgain: simulate and fit reflection and scattering
//
//! @file Sample/Particle/Mesocrystal.h
//! @brief Defines class Mesocrystal.
//!
//! @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_MESOCRYSTAL_H
#define BORNAGAIN_SAMPLE_PARTICLE_MESOCRYSTAL_H
#include "Sample/Particle/IParticle.h"
class Crystal;
class IFormfactor;
//! Information about indexes of particles belonging to the mesocrystal outer shape.
#ifndef SWIG
struct ShapeIndexes {
I3 min; //!< Minimum indexes for each axis
I3 max; //!< Maximum indexes for each axis
std::vector<I3> basisIndexes; //!< All particles belonging to the shape
std::vector<std::vector<std::vector<std::pair<int, int>>>>
k_pairs; //!< Collection of continuous ranges of k indexes for each [i,j] point, where i,j,k
//!< are indexes along the 1st, 2nd and 3rd axes correspondingly
};
#endif // SWIG
//! A particle with a crystalline inner structure, made of smaller particles,
//! and an outer shape described by a particle form factor.
class Mesocrystal : public IParticle {
public:
Mesocrystal(const Crystal& crystal, const IFormfactor& formfactor);
~Mesocrystal() override;
std::string className() const final { return "Mesocrystal"; }
#ifndef SWIG
Mesocrystal* clone() const override;
std::vector<const INode*> nodeChildren() const override;
const IFormfactor* outerShape() const { return m_meso_formfactor.get(); }
const Crystal& particleStructure() const;
std::string validate() const override { return ""; }
Span zSpan() const override;
std::vector<R3> calcBasisPositions() const;
ShapeIndexes calcBasisIndexes() const;
private:
Mesocrystal(Crystal* crystal, IFormfactor* formfactor);
const std::unique_ptr<Crystal> m_crystal; //!< Crystalline inner structure
const std::unique_ptr<IFormfactor> m_meso_formfactor; //!< Outer shape of the mesocrystal
#endif // SWIG
};
#endif // BORNAGAIN_SAMPLE_PARTICLE_MESOCRYSTAL_H
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