bsym.coordinate_config_space

class bsym.coordinate_config_space.CoordinateConfigSpace(coordinates: ndarray, symmetry_group: SymmetryGroup | None = None, objects: ndarray | list[int] | None = None)

Bases: ConfigurationSpace

A CoordinateConfigSpace object is a ConfigurationSpace that has an associated set of coordinates. Each vector in the configuration vector space has a corresponding coordinate.

unique_coordinates(site_distribution: dict[int, int], verbose: bool = False) → list[dict[int, ndarray]]

Find the symmetry inequivalent coordinates for a given site occupation.

Parameters:

• site_distribution –

  A dictionary that defines the number of each object to be arranged in this system. e.g. for a structure with four sites, with two occupied (denoted 1) and two unoccupied (denoted 0):

  {1: 2, 0: 2}
  

• verbose – Print verbose output.

Returns:

A list of dicts. Each dict describes the set of coordinates for each site type.