httk.atomistic.models.structuretype.structuretype¶

The dummy-species unit-cell value.

Classes¶

Structuretype

Store a unit cell whose site identities are consecutive dummy labels.

Module Contents¶

class httk.atomistic.models.structuretype.structuretype.Structuretype(cell, sites, species=None, species_at_sites=None)[source]¶

Bases: httk.atomistic.models.structuretype.backend.StructuretypeBackend

Store a unit cell whose site identities are consecutive dummy labels.

Structuretype is the anonymous-species, exact-geometry cell of the material-information matrix:

With no geometry the anonymous/assigned pair is Formulatype/ChemicalFormula; with Wyckoff information and optional disambiguation it is Prototype/Protostructure; and with exact geometry it is Structuretype/Structure.

Parameters:

cell (httk.atomistic.models.cell.like.CellLike) – The unit-cell geometry.
sites (httk.atomistic.models.sites.like.SitesLike) – The reduced coordinates of the sites.
species (collections.abc.Sequence[httk.atomistic.models.species.like.SpeciesLike] | None) – The distinct dummy species definitions.
species_at_sites (collections.abc.Sequence[str] | None) – The dummy species name occupying each site.

kind: ClassVar[str] = 'unitcell'¶

property cell: httk.atomistic.models.cell.cell.Cell¶

Return the unit cell.

property sites: httk.atomistic.models.sites.sites.Sites¶

Return the reduced sites.

property species: tuple[httk.atomistic.models.species.species.Species, ...]¶

Return the distinct dummy species.

property species_at_sites: tuple[str, ...]¶

Return dummy species names in site order.

property periodicity: tuple[bool, bool, bool]¶

Return the periodic directions.

property nperiodic_dimensions: int¶

Return the number of periodic directions.

property nsites: int¶

Return the number of sites.

cartesian_sites()[source]¶

Return the exact Cartesian site positions.

Returns:: The Cartesian positions in the cell’s exact vector representation.
Return type:: Any

property coordinate_precision¶: Return the reduced-coordinate precision.

property basis_precision¶: Return the cell-basis precision.