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// ************************************************************************************************
//
// BornAgain: simulate and fit reflection and scattering
//
//! @file Resample/Particle/ReMesocrystal.h
//! @brief Defines class ReMesocrystal.
//!
//! @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)
//
// ************************************************************************************************
#ifdef SWIG
#error no need to expose this header to Swig
#endif // SWIG
#ifndef BORNAGAIN_RESAMPLE_PARTICLE_REMESOCRYSTAL_H
#define BORNAGAIN_RESAMPLE_PARTICLE_REMESOCRYSTAL_H
#include "Resample/Option/SimulationOptions.h"
#include "Resample/Particle/IReParticle.h"
#include "Sample/Lattice/Lattice3D.h"
#include "Sample/Particle/Mesocrystal.h"
#include <functional>
class ReParticle;
//! A reprocessed Mesocrystal.
class ReMesocrystal : public IReParticle {
public:
ReMesocrystal(const std::optional<size_t>& i_layer, const Lattice3D& lattice,
const IReParticle& basis, const ReParticle& outer_shape,
const MesoOptions& meso_options, double position_variance = 0.0);
~ReMesocrystal() override;
#ifndef SWIG
ReMesocrystal* clone() const override;
#endif // SWIG
void setAmbientMaterial(const Material& material) override
{
m_basis->setAmbientMaterial(material);
}
double radialExtension() const override;
Span zSpan() const override;
complex_t theFF(const WavevectorInfo& wavevectors) const override;
SpinMatrix thePolFF(const WavevectorInfo& wavevectors) const override;
void setBasisIndexes(const ShapeIndexes& shape_indexes);
const Lattice3D& lattice() const { return m_lattice; }
const IReParticle* basis() const { return m_basis.get(); }
const ReParticle* outerShape() const { return m_outer_shape.get(); }
double positionVariance() const { return m_position_variance; }
bool consideredEqualTo(const IReParticle& ire) const override;
const R3* position() const override;
private:
complex_t structureFactor(const WavevectorInfo& wavevectors) const;
complex_t realSpaceSum(const WavevectorInfo& wavevectors) const;
SpinMatrix realSpaceSumPol(const WavevectorInfo& wavevectors) const;
complex_t reciprocalSpaceSum(const WavevectorInfo& wavevectors) const;
SpinMatrix reciprocalSpaceSumPol(const WavevectorInfo& wavevectors) const;
void calculateLargestReciprocalDistance();
complex_t debyeWallerFactor(const R3& q_i) const;
std::function<complex_t(const WavevectorInfo&)> m_compute_FF = nullptr;
std::function<SpinMatrix(const WavevectorInfo&)> m_compute_FF_pol = nullptr;
Lattice3D m_lattice;
std::unique_ptr<IReParticle> m_basis;
std::unique_ptr<ReParticle> m_outer_shape; //!< The outer shape of this mesocrystal
double m_position_variance;
MesoOptions m_meso_options;
double m_max_rec_length;
ShapeIndexes m_shape_indexes; //!< Info about the lattice points inside the outer shape
};
#endif // BORNAGAIN_RESAMPLE_PARTICLE_REMESOCRYSTAL_H
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