httk.atomistic.models.crystalpattern.fundamental¶

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

Classes¶

`FundamentalDomainPattern`	Store a standard-setting fundamental domain with dummy species labels.
`ASUPattern`	Assert that a fundamental-domain pattern is a true asymmetric unit.

Module Contents¶

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

Bases: httk.atomistic.models.crystalpattern.backend.CrystalPatternBackend

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

FundamentalDomainPattern is the fundamental-domain member of the CrystalPattern family, the anonymous-species, exact-geometry cell of the material-information matrix:

Geometrical info	Anonymous	Assigned
Wyckoff positions only	Protopattern	Protostructure
Geometrical class	Prototype	Structuretype
Exact geometry	CrystalPattern	Structure

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'[source]¶

property cell: httk.atomistic.models.cell.cell.Cell[source]¶

Return the standard-setting cell.

property spacegroup: httk.atomistic.symmetry.spacegroup.Spacegroup[source]¶

Return the standard-setting space group.

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

Return the symmetry-distinct site definitions.

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

Return the distinct dummy species.

property coordinate_precision[source]¶: Return the reduced-coordinate precision.

property basis_precision[source]¶: Return the cell-basis precision.

property sites: httk.atomistic.models.sites.sites.Sites[source]¶

Return the expanded standard-setting sites.

property species_at_sites: tuple[str, Ellipsis][source]¶

Return dummy species names in expanded site order.

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

Return the periodic directions.

property nperiodic_dimensions: int[source]¶

Return the number of periodic directions.

property nsites: int[source]¶

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[source]¶

Return the number of sites in the conventional cell.

property prototype: Self[source]¶

Return this prototype value.

property protopattern: httk.atomistic.models.protopattern.protopattern.Protopattern[source]¶

Return the anonymous protopattern this fundamental domain folds to.

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

Returns:: The folded Protopattern.
Return type:: httk.atomistic.models.protopattern.protopattern.Protopattern

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

Bases: FundamentalDomainPattern

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

Mirror ASUStructure: mark a FundamentalDomainPattern 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.