ReducedCell.h

Go to the documentation of this file.

// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2012 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/DllConfig.h"
#include "MantidKernel/Matrix.h"
#include <string>
 
namespace Mantid {
namespace Geometry {
class MANTID_GEOMETRY_DLL ReducedCell {
public:
  // Construct a ReducedCell for the specified form and lattice parameters
  ReducedCell(size_t form_num = 0, double a = 1, double b = 1, double c = 1, double alpha = 90, double beta = 90,
              double gamma = 90);
 
  size_t GetFormNum() const;
  std::string GetCellType() const;
  std::string GetCentering() const;
 
  // Get the "distance" between the scalars for this form and another form
  double WeightedDistance(const ReducedCell &other) const;
 
  // Get transformation between the Niggli cell and the conventional cell
  Kernel::DblMatrix GetTransformation();
 
  enum { NUM_CELL_TYPES = 44 };
 
  // String constants for cell types
  static const std::string NONE() { return "None"; }
  static const std::string CUBIC() { return "Cubic"; }
  static const std::string HEXAGONAL() { return "Hexagonal"; }
  static const std::string RHOMBOHEDRAL() { return "Rhombohedral"; }
  static const std::string TETRAGONAL() { return "Tetragonal"; }
  static const std::string ORTHORHOMBIC() { return "Orthorhombic"; }
  static const std::string MONOCLINIC() { return "Monoclinic"; }
  static const std::string TRICLINIC() { return "Triclinic"; }
 
  // String constants for centerings
  static const std::string F_CENTERED() { return "F"; }
  static const std::string I_CENTERED() { return "I"; }
  static const std::string C_CENTERED() { return "C"; }
  static const std::string P_CENTERED() { return "P"; }
  static const std::string R_CENTERED() { return "R"; }
 
private:
  void init(size_t f_num, double a_a, double b_b, double c_c, double b_c, double a_c, double a_b);
  void foot_note_b(double a_a, double a_c);
  void foot_note_c(double b_b, double b_c);
  void foot_note_d(double c_c, double b_c);
  void foot_note_e(double a_a, double c_c, double a_c);
  void foot_note_f(double b_b, double c_c, double b_c);
  void premultiply(size_t index);
  std::vector<double> norm_vals(const ReducedCell &info) const;
 
  size_t form_num;
  double scalars[6];
  Kernel::DblMatrix transform;
  std::string cell_type;
  std::string centering;
};
 
} // namespace Geometry
} // namespace Mantid