SpaceGroup.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2014 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/Group.h"
#include "MantidGeometry/Crystal/PointGroup.h"
#include "MantidGeometry/Crystal/SymmetryOperation.h"
#include "MantidGeometry/Crystal/UnitCell.h"
#include "MantidGeometry/DllConfig.h"
#include "MantidKernel/V3D.h"
 
#include <set>
 
namespace Mantid {
namespace Geometry {
 
class MANTID_GEOMETRY_DLL SpaceGroup : public Group {
public:
  SpaceGroup(size_t itNumber, std::string hmSymbol, const Group &group);
 
  size_t number() const;
  std::string hmSymbol() const;
 
  template <typename T> std::vector<T> getEquivalentPositions(const T &position) const {
    const std::vector<SymmetryOperation> &symmetryOperations = getSymmetryOperations();
 
    std::vector<T> equivalents;
    equivalents.reserve(symmetryOperations.size());
    std::transform(symmetryOperations.cbegin(), symmetryOperations.cend(), std::back_inserter(equivalents),
                   [&position](const SymmetryOperation &op) { return Geometry::getWrappedVector(op * position); });
 
    // Use fuzzy compare with the same condition as V3D::operator==().
    std::sort(equivalents.begin(), equivalents.end(), AtomPositionsLessThan());
    equivalents.erase(std::unique(equivalents.begin(), equivalents.end(), AtomPositionsEqual()), equivalents.end());
 
    return equivalents;
  }
 
  bool isAllowedReflection(const Kernel::V3D &hkl) const;
  bool isAllowedUnitCell(const UnitCell &cell) const;
 
  PointGroup_sptr getPointGroup() const;
  Group_const_sptr getSiteSymmetryGroup(const Kernel::V3D &position) const;
 
protected:
  size_t m_number;
  std::string m_hmSymbol;
};
 
MANTID_GEOMETRY_DLL std::ostream &operator<<(std::ostream &stream, const SpaceGroup &self);
 
using SpaceGroup_sptr = std::shared_ptr<SpaceGroup>;
using SpaceGroup_const_sptr = std::shared_ptr<const SpaceGroup>;
 
} // namespace Geometry
} // namespace Mantid