Lattice3D.h

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//  ************************************************************************************************
//
//  BornAgain: simulate and fit reflection and scattering
//
//! @file      Sample/Lattice/Lattice3D.h
//! @brief     Defines class Lattice.
//!
//! @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_LATTICE_LATTICE3D_H
#define BORNAGAIN_SAMPLE_LATTICE_LATTICE3D_H
 
#include "Param/Node/INode.h"
#include <heinz/Vectors3D.h>
#include <memory>
#include <vector>
 
class ISelectionRule;
class RotMatrix;
 
//! A Bravais lattice, characterized by three basis vectors, and optionally an ISelectionRule.
 
//! @ingroup samples
 
class Lattice3D : public INode {
public:
    Lattice3D(R3 a, R3 b, R3 c);
    Lattice3D(const Lattice3D& lattice);
    ~Lattice3D() override;
    Lattice3D& operator=(const Lattice3D&) = delete;
 
    std::string className() const final { return "Lattice3D"; }
 
    //! Creates rotated lattice
    Lattice3D rotated(const RotMatrix& rotMatrix) const;
 
    //! Returns basis vector a
    R3 basisVectorA() const { return m_a; }
 
    //! Returns basis vector b
    R3 basisVectorB() const { return m_b; }
 
    //! Returns basis vector c
    R3 basisVectorC() const { return m_c; }
 
    //! Returns normalized direction corresponding to the given Miller indices
    R3 getMillerDirection(double h, double k, double l) const;
 
    //! Returns the volume of the unit cell
    double unitCellVolume() const;
 
    //! Returns the reciprocal basis vectors
    void reciprocalLatticeBasis(R3& ra, R3& rb, R3& rc) const;
 
    //! Returns the nearest reciprocal lattice point from a given vector
    I3 nearestReciprocalLatticeVectorCoordinates(R3 q) const;
 
    //! Returns a list of reciprocal lattice vectors within distance dq of a vector q
    std::vector<R3> reciprocalLatticeVectorsWithinRadius(R3 q, double dq) const;
 
    //! Sets a selection rule for the reciprocal vectors
    void setSelectionRule(const ISelectionRule& selection_rule);
 
private:
    void computeReciprocalVectors() const;
 
    R3 m_a, m_b, m_c; //!< Basis vectors in real space
    std::unique_ptr<ISelectionRule> m_selection_rule;
 
    mutable R3 m_ra, m_rb, m_rc; //!< Cache of basis vectors in reciprocal space
};
 
#endif // BORNAGAIN_SAMPLE_LATTICE_LATTICE3D_H