SiteIndexConverter#

class libcasm.xtal.SiteIndexConverter( self: SiteIndexConverter, transformation_matrix_to_super: Annotated[numpy.typing.NDArray[numpy.int64], '[3, 3]'], n_sublattice: SupportsInt, )#

Bases: pybind11_object

Convert between integral site indices \((b,i,j,k)\) and linear site index \(l\).

Constructor

Parameters:

transformation_matrix_to_super (array_like, shape=(3,3), dtype=int) – The transformation matrix, T, relating the superstructure lattice vectors, S, to the unit structure lattice vectors, L, according to S = L @ T, where S and L are shape=(3,3) matrices with lattice vectors as columns.
n_sublattice (int) – The number of sublattices in the Prim.

Methods

`always_bring_within`(…)	Automatically bring `IntegralSiteCoordinate` values within the supercell when querying for the index (on by default).
`bring_within`(…)	Bring the given `IntegralSiteCoordinate` into the superlattice using superlattice translations.
`integral_site_coordinate`(…)	Given the linear index of a site, retrieve the corresponding `IntegralSiteCoordinate`.
`linear_site_index`(…)	Given the `IntegralSiteCoordinate` of a site, retrieve its corresponding linear index.
`never_bring_within`(…)	Prevent the index converter from bringing `IntegralSiteCoordinate` within the supercell when querying for the index.
`total_sites`(…)	Returns the total number of sites within the superlattice.