httk.atomistic.models.formula.wyckoff¶

Formula bridge for Wyckoff-multiplicity-based backends.

Classes¶

WyckoffComposition

Represent the canonical composition of a Wyckoff-multiplicity-based backend.

Module Contents¶

class httk.atomistic.models.formula.wyckoff.WyckoffComposition(obj, **hints)¶

Bases: httk.atomistic.models.formula.backend.ChemicalFormulaBackend

Represent the canonical composition of a Wyckoff-multiplicity-based backend.

Structuretype and prototype inputs use anonymous labels; protostructure inputs retain their real elemental composition at the standard conventional-cell scale.

Parameters:

obj (Any) – The structuretype or protostructure to present.
**hints (Any) – Backend-selection hints.

kind = 'wyckoff'¶

property is_anonymous: bool¶

Return whether this composition uses anonymous labels.

property amounts: tuple[tuple[str, fractions.Fraction], Ellipsis]¶

Return the canonical composition amounts.

property uncertainties: tuple[tuple[str, fractions.Fraction | None], Ellipsis]¶

Return the composition amount precisions.

property complete: bool¶

Return whether all represented elemental material is known.

property exact: bool¶

Return whether all composition amounts are exact.

property normalized: bool¶

Return whether the composition is normalized within precision.

property normalization_status: str¶

Return the composition’s normalization status.

property diagnostics¶: Return non-fatal diagnostics associated with the composition.

unwrap()¶

Return the raw object behind the Wyckoff-composition backend.

Returns:: The unwrapped source object.
Return type:: Any