Class crystal

• Defined in File symmetry.hpp

Class Documentation

class crystal

A crystal combines a cell and a spacegroup.

The information in cell and spacegroup together make up all information you need to do symmetry calculations in a crystal

Public Functions

inline crystal(const datablock &db)

constructor using the information found in datablock db

inline crystal(const cell &c, const spacegroup &sg)

constructor using cell c and spacegroup sg

inline const cell &get_cell() const

Return the cell.

inline const spacegroup &get_spacegroup() const

Return the spacegroup.

inline point symmetry_copy(const point &pt, sym_op symop) const

Return the symmetry copy of point pt using symmetry operation symop.

inline point inverse_symmetry_copy(const point &pt, sym_op symop) const

Return the symmetry copy of point pt using the inverse of symmetry operation symop.

std::tuple<float, point, sym_op> closest_symmetry_copy(point a, point b) const

Return a tuple consisting of distance, new location and symmetry operation for the point b with respect to point a.