ReMesocrystal.h

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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
 
#ifndef BORNAGAIN_RESAMPLE_PARTICLE_REMESOCRYSTAL_H
#define BORNAGAIN_RESAMPLE_PARTICLE_REMESOCRYSTAL_H
 
#include "Resample/Particle/IReParticle.h"
#include "Sample/Lattice/Lattice3D.h"
 
class ReParticle;
 
//! A reprocessed MesoCrystal.
 
class ReMesocrystal : public IReParticle {
public:
    ReMesocrystal(const Lattice3D& lattice, const IReParticle& basis, const ReParticle& outer_shape,
                  double position_variance = 0.0);
    ~ReMesocrystal() override;
 
    ReMesocrystal* clone() const override
    {
        return new ReMesocrystal(m_lattice, *m_basis, *m_outer_shape, m_position_variance);
    }
 
    void setAmbientMaterial(const Material& material) override
    {
        m_basis->setAmbientMaterial(material);
    }
 
    double volume() const override;
    double radialExtension() const override;
 
    double bottomZ(const IRotation* rotation) const override;
 
    double topZ(const IRotation* rotation) const override;
 
    complex_t theFF(const WavevectorInfo& wavevectors) const override;
    SpinMatrix thePolFF(const WavevectorInfo& wavevectors) const override;
 
private:
    void calculateLargestReciprocalDistance();
    complex_t debyeWallerFactor(const R3& q_i) const;
 
    Lattice3D m_lattice;
    IReParticle* m_basis;
    ReParticle* m_outer_shape; //!< The outer shape of this mesocrystal
    double m_position_variance;
    double m_max_rec_length;
};
 
#endif // BORNAGAIN_RESAMPLE_PARTICLE_REMESOCRYSTAL_H