Niggli.hh

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#ifndef NIGGLI_HH
#define NIGGLI_HH

#include "casm/external/Eigen/Core"

namespace CASM {
  class Lattice;
  class SymGroup;

  class NiggliRep {
  public:

    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;

  private:

    const Eigen::Matrix3d m_metrical_matrix;

  };


  Lattice canonical_equivalent_lattice(const Lattice &in_lat, const SymGroup &point_grp, 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);

}

#endif