IntegralCoordinateWithin.hh

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#ifndef UNITCELLWITHIN_HH
#define UNITCELLWITHIN_HH
 
#include <array>
#include <vector>
 
#include "casm/external/Eigen/Core"
#include "casm/global/eigen.hh"
#include "casm/misc/CASM_Eigen_math.hh"
 
namespace CASM {
namespace xtal {
class UnitCell;
class UnitCellCoord;
 
class IntegralCoordinateWithin_f {
 public:
  typedef Eigen::Matrix<long, 3, 3> matrix_type;
  typedef Eigen::Matrix<long, 3, 1> vector_type;
 
  IntegralCoordinateWithin_f(
      const matrix_type &superlattice_transformation_matrix)
      : m_transformation_matrix(superlattice_transformation_matrix),
        m_transformation_matrix_adjugate(
            adjugate(superlattice_transformation_matrix)) {
    _throw_if_bad_transformation_matrix(this->m_transformation_matrix);
  }
 
  IntegralCoordinateWithin_f(
      const Eigen::Matrix3i &superlattice_transformation_matrix)
      : IntegralCoordinateWithin_f(
            matrix_type(superlattice_transformation_matrix.cast<long>())) {}
 
  vector_type operator()(const vector_type &ijk) const;
 
  template <typename UnitCellType>
  UnitCellType operator()(const UnitCellType &ijk) const {
    return UnitCellType(this->operator()(static_cast<vector_type>(ijk)));
  }
 
  UnitCellCoord operator()(const UnitCellCoord &bijk) const;
 
 private:
  matrix_type m_transformation_matrix;
 
  matrix_type m_transformation_matrix_adjugate;
 
  static void _throw_if_bad_transformation_matrix(
      const matrix_type &transformation_matrix);
};
 
//********************************************************************************************************************************//
 
namespace impl {
 
class OrderedLatticePointGenerator {
 public:
  typedef IntegralCoordinateWithin_f::matrix_type matrix_type;
  typedef IntegralCoordinateWithin_f::vector_type vector_type;
 
  OrderedLatticePointGenerator(const matrix_type &transformation_matrix);
 
  vector_type operator()(Index ix) const;
 
  long int size() const { return m_total_lattice_points; }
 
 private:
  long int m_total_lattice_points;
 
  // Can map ijk values within the supercell
  IntegralCoordinateWithin_f m_bring_within_f;
 
  matrix_type m_smith_normal_U;
  matrix_type m_smith_normal_S;
  matrix_type m_smith_normal_V;
 
  std::array<int, 2> m_stride;
 
  vector_type _normalize_lattice_point(const vector_type &mnp) const;
 
  vector_type _make_smith_normal_form_lattice_point(Index ix) const;
};
 
std::vector<UnitCell> make_lattice_points(
    const OrderedLatticePointGenerator::matrix_type &transformation_matrix);
}  // namespace impl
 
//********************************************************************************************************************************//
 
std::vector<UnitCell> make_lattice_points(
    const Eigen::Matrix3l &transformation_matrix);
 
class Lattice;
std::vector<UnitCell> make_lattice_points(const Lattice &tiling_unit,
                                          const Lattice &superlattice,
                                          double tol);
 
}  // namespace xtal
}  // namespace CASM
 
#endif