httk.atomistic.models.prototype.prototype

The immutable anonymous geometrical-class prototype value.

Classes

Prototype

Store occupied Wyckoff positions with explicit geometrical-class information.

Module Contents

class httk.atomistic.models.prototype.prototype.Prototype(spacegroup=None, occupations=None, *, representative=None, discriminator=None, prototype=None)

Bases: httk.atomistic.models.prototype.backend.PrototypeBackend

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 BarePrototype 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.prototype.occupation.PrototypeOccupation | tuple[str, str]] | None) – The occupied Wyckoff positions and canonical anonymous labels.

• representative (httk.atomistic.models.structuretype.fundamental.FundamentalDomainTemplate | None) – An optional exact anonymous class anchor.

• discriminator (str | None) – An optional external class discriminator.

• prototype (Prototype | BarePrototype | None) – An optional existing prototype whose base and unspecified optional fields are copied.

kind: ClassVar[str] = 'prototype'

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

property occupations: tuple[httk.atomistic.models.prototype.occupation.PrototypeOccupation, ...]

property representative: httk.atomistic.models.structuretype.fundamental.FundamentalDomainTemplate | None

Return an optional retained exact representative.

property discriminator: str | None

Return an optional geometrical-class discriminator.