httk.atomistic.models.structuretype.fundamental¶

The standard-setting dummy-species fundamental-domain value.

Classes¶

`FundamentalDomainTemplate`	Store a standard-setting fundamental domain with dummy species labels.
`ASUTemplate`	Assert that a fundamental-domain template is a true asymmetric unit.

Module Contents¶

class httk.atomistic.models.structuretype.fundamental.FundamentalDomainTemplate(cell, spacegroup, wyckoff_sites, species=None, coordinate_precision=None)[source]¶

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

Store a standard-setting fundamental domain with dummy species labels.

FundamentalDomainTemplate is the fundamental-domain member of the Structuretype family, the anonymous-species, exact-geometry cell used as a representative for BarePrototype.

Parameters:

cell (httk.atomistic.models.cell.like.CellLike) – The standard-setting cell geometry.
spacegroup (httk.atomistic.symmetry.spacegroup.Spacegroup | int) – The standard-setting space group.
wyckoff_sites (collections.abc.Sequence[httk.atomistic.models.structure.asu.WyckoffSite]) – The symmetry-distinct site definitions.
species (collections.abc.Sequence[httk.atomistic.models.species.like.SpeciesLike] | None) – The distinct dummy species definitions.
coordinate_precision (Any) – The precision recorded for the reduced coordinates.

kind: ClassVar[str] = 'asu'¶

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

Return the standard-setting cell.

property spacegroup: httk.atomistic.symmetry.spacegroup.Spacegroup¶

Return the standard-setting space group.

property wyckoff_sites: tuple[httk.atomistic.models.structure.asu.WyckoffSite, ...]¶

Return the symmetry-distinct site definitions.

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

Return the distinct dummy species.

property coordinate_precision¶: Return the reduced-coordinate precision.

property basis_precision¶: Return the cell-basis precision.

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

Return the expanded standard-setting sites.

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

Return dummy species names in expanded 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 expanded sites.

cartesian_sites()[source]¶

Return the exact Cartesian expanded site positions.

multiplicities()[source]¶

Return the standard-setting multiplicity for each Wyckoff site.

property nsites_conventional: int¶

Return the number of sites in the conventional cell.

property bare_prototype: httk.atomistic.models.bareprototype.bareprototype.BarePrototype¶

Return the anonymous prototype this fundamental domain folds to.

The template keeps this domain’s occupied Wyckoff letters and their dummy-species class partition; the exact geometry is discarded. The template’s constructor re-canonicalizes the class labels by the pinned group-ordering rule.

Returns:: The folded BarePrototype.
Return type:: httk.atomistic.models.bareprototype.bareprototype.BarePrototype

class httk.atomistic.models.structuretype.fundamental.ASUTemplate(cell, spacegroup, wyckoff_sites, species=None, coordinate_precision=None)[source]¶

Bases: FundamentalDomainTemplate

Assert that a fundamental-domain template is a true asymmetric unit.

Mirror ASUStructure: mark a FundamentalDomainTemplate whose Wyckoff sites are known to span a real asymmetric unit rather than merely a fundamental domain. The family exposes no site_coordinate_span hook, so this marker adds no state and inherits the fundamental-domain equality and representation.