OrientedLattice.h

Go to the documentation of this file.

// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2007 ISIS Rutherford Appleton Laboratory UKRI,
//   NScD Oak Ridge National Laboratory, European Spallation Source,
//   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
// SPDX - License - Identifier: GPL - 3.0 +
#pragma once
 
#include "MantidGeometry/Crystal/UnitCell.h"
#include "MantidNexus/NexusFile.h"
 
namespace Mantid {
namespace Geometry {
class MANTID_GEOMETRY_DLL OrientedLattice : public UnitCell {
public:
  // Default constructor. a = b = c = 1, alpha = beta = gamma = 90 degrees
  OrientedLattice(const Kernel::DblMatrix &Umatrix = Kernel::DblMatrix(3, 3, true));
  // a,b,c constructor
  OrientedLattice(const double _a, const double _b, const double _c,
                  const Kernel::DblMatrix &Umatrix = Kernel::DblMatrix(3, 3, true));
  // a,b,c,alpha,beta,gamma constructor
  OrientedLattice(const double _a, const double _b, const double _c, const double _alpha, const double _beta,
                  const double _gamma, const Kernel::DblMatrix &Umatrix = Kernel::DblMatrix(3, 3, true),
                  const int angleunit = angDegrees);
  // UnitCell constructor
  OrientedLattice(const UnitCell &uc, const Kernel::DblMatrix &Umatrix = Kernel::DblMatrix(3, 3, true));
 
  // Access private variables
  const Kernel::DblMatrix &getU() const;
  const Kernel::DblMatrix &getUB() const;
  const Kernel::DblMatrix &getModUB() const;
  void setU(const Kernel::DblMatrix &newU, const bool force = true);
  void setUB(const Kernel::DblMatrix &newUB);
  void setModUB(const Kernel::DblMatrix &newModUB);
  // get u and v vectors for Horace/Mslice
  Kernel::V3D getuVector() const;
  Kernel::V3D getvVector() const;
  // Return hkl from the Q-sample coordinates
  Kernel::V3D hklFromQ(const Kernel::V3D &Q) const;
  // Return Q-sample coordinates from hkl
  Kernel::V3D qFromHKL(const Kernel::V3D &hkl) const;
  // Return direction cosine from direction vector
  Kernel::V3D cosFromDir(const Kernel::V3D &dir) const;
  // Create the U matrix from two vectors
  const Kernel::DblMatrix &setUFromVectors(const Kernel::V3D &u, const Kernel::V3D &v);
  // Save the lattice to an open NeXus file
  void saveNexus(Nexus::File *file, const std::string &group) const;
  // Load the lattice to from an open NeXus file
  void loadNexus(Nexus::File *file, const std::string &group);
  // Get the UB matix corresponding to the real space edge vectors a, b, c
  static bool GetUB(Kernel::DblMatrix &UB, const Kernel::V3D &a_dir, const Kernel::V3D &b_dir,
                    const Kernel::V3D &c_dir);
 
  // Get the real space edge vectors a, b, c corresponding to the UB matrix
  static bool GetABC(const Kernel::DblMatrix &UB, Kernel::V3D &a_dir, Kernel::V3D &b_dir, Kernel::V3D &c_dir);
 
  bool operator==(const OrientedLattice &other) const;
  bool operator!=(const OrientedLattice &other) const;
 
private:
  Kernel::DblMatrix U;
  Kernel::DblMatrix UB;
  Kernel::DblMatrix ModUB;
 
  void recalculateFromGstar(const Kernel::DblMatrix &NewGstar) override { UnitCell::recalculateFromGstar(NewGstar); }
  void recalculate() override;
};
} // namespace Geometry
} // namespace Mantid