Niggli.hh

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#ifndef NIGGLI_HH
#define NIGGLI_HH
 
#include <vector>
 
#include "casm/external/Eigen/Core"
#include "casm/global/definitions.hh"
 
namespace CASM {
 
namespace xtal {
class Lattice;
 
class NiggliRep {
 public:
  static std::vector<Eigen::Matrix3d> const &cell_invariant_transforms();
 
  NiggliRep(const Lattice &init_lat);
 
  NiggliRep(const Eigen::Matrix3d &init_lat_col_mat);
 
  double A() const;
 
  double B() const;
 
  double C() const;
 
  double ksi() const;
 
  double eta() const;
 
  double zeta() const;
 
  const Eigen::Matrix3d &metrical_matrix() const;
 
  bool meets_criteria_1(double compare_tol) const;
 
  bool meets_criteria_2(double compare_tol) const;
 
  bool meets_criteria_3(double compare_tol) const;
 
  bool meets_criteria_4(double compare_tol) const;
 
  bool meets_criteria_5(double compare_tol) const;
 
  bool meets_criteria_6(double compare_tol) const;
 
  bool meets_criteria_7(double compare_tol) const;
 
  bool meets_criteria_8(double compare_tol) const;
 
  bool is_niggli(double compare_tol) const;
 
  bool is_niggli_type1(double compare_tol) const;
 
  bool is_niggli_type2(double compare_tol) const;
 
  void debug_criteria(double compare_tol) const;
 
  Index niggli_index(double compare_tol) const;
 
 private:
  const Eigen::Matrix3d m_metrical_matrix;
 
  const double m_scale_factor;
};
 
Index niggli_index(const Eigen::Matrix3d &test_lat_mat, double compare_tol);
 
Lattice niggli(const Lattice &in_lat, double compare_tol,
               bool keep_handedness = false);
 
bool is_niggli(const Eigen::Matrix3d &test_lat_mat, double compare_tol);
 
bool is_niggli(const Lattice &test_lat, double compare_tol);
 
Eigen::VectorXd spatial_unroll(const Eigen::Matrix3d &lat_mat,
                               double compare_tol);
 
bool standard_orientation_spatial_compare(
    const Eigen::Matrix3d &low_score_lat_mat,
    Eigen::Matrix3d &high_score_lat_mat, double compare_tol);
 
bool standard_orientation_compare(const Eigen::Matrix3d &low_score_lat_mat,
                                  const Eigen::Matrix3d &high_score_lat_mat,
                                  double compare_tol);
 
class StandardOrientationCompare {
 public:
  StandardOrientationCompare(double _tol) : m_tol(_tol) {}
 
  bool operator()(const Eigen::Matrix3d &LHS,
                  const Eigen::Matrix3d &RHS) const {
    return standard_orientation_compare(LHS, RHS, m_tol);
  }
 
 private:
  double m_tol;
};
}  // namespace xtal
}  // namespace CASM
 
#endif