SymmetryOperation.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/MatrixVectorPair.h"
#include "MantidGeometry/Crystal/V3R.h"
#include "MantidGeometry/DllConfig.h"
#include "MantidKernel/Matrix.h"
 
#include <memory>
 
namespace Mantid {
namespace Geometry {
 
class MANTID_GEOMETRY_DLL SymmetryOperation {
public:
  SymmetryOperation();
  SymmetryOperation(const std::string &identifier);
  SymmetryOperation(const Kernel::IntMatrix &matrix, const V3R &vector);
  SymmetryOperation(const Kernel::DblMatrix &matrix, const V3R &vector);
 
  const Kernel::IntMatrix &matrix() const;
  const V3R &vector() const;
  const V3R &reducedVector() const;
 
  size_t order() const;
  std::string identifier() const;
 
  bool isIdentity() const;
  bool hasTranslation() const;
 
  template <typename T> T operator*(const T &operand) const { return m_matrixVectorPair * operand; }
 
  Kernel::V3D transformHKL(const Kernel::V3D &hkl) const;
 
  SymmetryOperation operator*(const SymmetryOperation &operand) const;
  SymmetryOperation inverse() const;
 
  SymmetryOperation operator^(size_t exponent) const;
 
  bool operator!=(const SymmetryOperation &other) const;
  bool operator==(const SymmetryOperation &other) const;
  bool operator<(const SymmetryOperation &other) const;
 
protected:
  void init(const MatrixVectorPair<int, V3R> &matrixVectorPair);
 
  size_t getOrderFromMatrix(const Kernel::IntMatrix &matrix) const;
  V3R getReducedVector(const Kernel::IntMatrix &matrix, const V3R &vector) const;
 
  size_t m_order;
  Kernel::IntMatrix m_transposedInverseMatrix;
  V3R m_reducedVector;
  std::string m_identifier;
 
  MatrixVectorPair<int, V3R> m_matrixVectorPair;
};
 
MANTID_GEOMETRY_DLL std::ostream &operator<<(std::ostream &stream, const SymmetryOperation &operation);
MANTID_GEOMETRY_DLL std::istream &operator>>(std::istream &stream, SymmetryOperation &operation);
 
MANTID_GEOMETRY_DLL V3R getWrappedVector(const V3R &vector);
MANTID_GEOMETRY_DLL Kernel::V3D getWrappedVector(const Kernel::V3D &vector);
 
MANTID_GEOMETRY_DLL SymmetryOperation getUnitCellIntervalOperation(const SymmetryOperation &symOp);
 
template <typename T, typename U> Kernel::Matrix<T> convertMatrix(const Kernel::Matrix<U> &matrix) {
  Kernel::Matrix<T> converted(matrix.numRows(), matrix.numCols());
 
  for (size_t i = 0; i < converted.numRows(); ++i) {
    for (size_t j = 0; j < converted.numCols(); ++j) {
      converted[i][j] = static_cast<int>(matrix[i][j]);
    }
  }
 
  return converted;
}
 
} // namespace Geometry
} // namespace Mantid