PointGroup.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2018 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 "MantidKernel/V3D.h"
#ifndef Q_MOC_RUN
#include <memory>
#endif
#include <map>
#include <set>
#include <string>
#include <vector>
 
#include "MantidGeometry/Crystal/Group.h"
#include "MantidGeometry/Crystal/SymmetryOperation.h"
 
namespace Mantid {
namespace Geometry {
 
class MANTID_GEOMETRY_DLL PointGroup : public Group {
public:
  enum class CrystalSystem { Triclinic, Monoclinic, Orthorhombic, Tetragonal, Hexagonal, Trigonal, Cubic };
 
  enum class LatticeSystem { Triclinic, Monoclinic, Orthorhombic, Tetragonal, Hexagonal, Rhombohedral, Cubic };
 
  PointGroup(const std::string &symbolHM, const Group &group, const std::string &description = "");
  const std::string &getName() const { return m_name; }
  const std::string &getSymbol() const;
 
  CrystalSystem crystalSystem() const { return m_crystalSystem; }
  LatticeSystem latticeSystem() const { return m_latticeSystem; }
 
  std::string getLauePointGroupSymbol() const;
 
  bool isEquivalent(const Kernel::V3D &hkl, const Kernel::V3D &hkl2) const;
 
  std::vector<Kernel::V3D> getEquivalents(const Kernel::V3D &hkl) const;
  Kernel::V3D getReflectionFamily(const Kernel::V3D &hkl) const;
 
protected:
  std::vector<Kernel::V3D> getAllEquivalents(const Kernel::V3D &hkl) const;
 
  CrystalSystem getCrystalSystemFromGroup() const;
  LatticeSystem getLatticeSystemFromCrystalSystemAndGroup(const CrystalSystem &crystalSystem) const;
 
  std::string m_symbolHM;
  std::string m_name;
  CrystalSystem m_crystalSystem;
  LatticeSystem m_latticeSystem;
};
 
using PointGroup_sptr = std::shared_ptr<PointGroup>;
 
MANTID_GEOMETRY_DLL std::vector<PointGroup_sptr> getAllPointGroups();
 
MANTID_GEOMETRY_DLL
std::string getCrystalSystemAsString(const PointGroup::CrystalSystem &crystalSystem);
 
MANTID_GEOMETRY_DLL
PointGroup::CrystalSystem getCrystalSystemFromString(const std::string &crystalSystem);
 
MANTID_GEOMETRY_DLL
std::string getLatticeSystemAsString(const PointGroup::LatticeSystem &latticeSystem);
 
MANTID_GEOMETRY_DLL
PointGroup::LatticeSystem getLatticeSystemFromString(const std::string &latticeSystem);
 
MANTID_GEOMETRY_DLL std::ostream &operator<<(std::ostream &stream, const PointGroup &self);
 
struct MANTID_GEOMETRY_DLL CrystalSystemComparator {
  bool operator()(const PointGroup::CrystalSystem &lhs, const PointGroup::CrystalSystem &rhs) const;
};
 
using PointGroupCrystalSystemMap = std::multimap<PointGroup::CrystalSystem, PointGroup_sptr, CrystalSystemComparator>;
 
MANTID_GEOMETRY_DLL PointGroupCrystalSystemMap getPointGroupsByCrystalSystem();
 
} // namespace Geometry
} // namespace Mantid