httk.atomistic.models.protostructure.protostructure¶

The immutable assigned-species geometrical-classification value.

Classes¶

Protostructure

Store occupied Wyckoff positions with explicit geometrical-class information.

Module Contents¶

class httk.atomistic.models.protostructure.protostructure.Protostructure(spacegroup=None, occupations=None, *, representative=None, discriminator=None)[source]¶

Bases: httk.atomistic.models.protostructure.backend.ProtostructureBackend

Store occupied Wyckoff positions with explicit geometrical-class information.

At least one of an exact representative or a nonempty discriminator is required. Both participate in equality and content identity. Use BareProtostructure for the broader Wyckoff-only classification; recognizing a structure yields that level.

Parameters:

spacegroup (httk.atomistic.symmetry.spacegroup.Spacegroup | int | None) – The standard-setting space group or its IT number.
occupations (collections.abc.Sequence[httk.atomistic.models.protostructure.occupation.WyckoffOccupation | tuple[str, Any]] | None) – The occupied Wyckoff positions and their species.
representative (httk.atomistic.models.structure.asu.FundamentalDomainStructure | None) – An optional exact standard-setting class anchor.
discriminator (str | None) – An optional external class discriminator.

kind: ClassVar[str] = 'protostructure'¶

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

Return the standard-setting space group.

property occupations: tuple[httk.atomistic.models.protostructure.occupation.WyckoffOccupation, ...]¶

Return the canonical occupied Wyckoff positions.

property representative: httk.atomistic.models.structure.asu.FundamentalDomainStructure | None¶

Return an optional retained exact representative.

property discriminator: str | None¶

Return an optional geometrical-class discriminator.