httk.atomistic.models.protostructure

The geometry-free protostructure family.

Submodules

Attributes

ProtostructureLike

Classes

ProtostructureAPI

The common interface for standard-setting occupied Wyckoff positions.

ProtostructureBackend

Backend root for standard-setting geometry-free crystal keys.

WyckoffOccupation

Store one Wyckoff orbit occupied by one possibly disordered species.

Protostructure

Store a standard-setting space group and its occupied Wyckoff positions.

ProtostructureViewBase

Base class for views presenting protostructure backends.

Package Contents

class httk.atomistic.models.protostructure.ProtostructureAPI[source]

Bases: abc.ABC

The common interface for standard-setting occupied Wyckoff positions.

Composition and formula derivations from this interface use the standard-setting conventional-cell scale, independently of the setting or transform of a source structure from which a protostructure was recognized.

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

Return the standard-setting space group.

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

Return the occupied Wyckoff positions in canonical order.

multiplicities()[source]

Return tabulated standard-setting multiplicities for each occupation.

These are deliberately not multiplicities from a source structure’s transform; they define the provenance-independent conventional-cell scale of this value.

Returns:

The standard-setting multiplicity for each occupation.

Return type:

tuple[int, Ellipsis]

property nsites_conventional: int

Return the total number of sites in the standard conventional cell.

Returns:

The conventional-cell site count.

Return type:

int

property formula: httk.atomistic.models.formula.formula_view.ChemicalFormulaView

Return a reduced formula at the standard conventional-cell scale.

Returns:

The conventional-cell reduced formula view.

Return type:

httk.atomistic.models.formula.formula_view.ChemicalFormulaView

property anonymous_formula: httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView

Return a reduced anonymous formula at the standard conventional-cell scale.

Returns:

The conventional-cell anonymous formula view.

Return type:

httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView

property protostructure: Self

Return this protostructure value.

class httk.atomistic.models.protostructure.ProtostructureBackend(backend, **hints)[source]

Bases: httk.core.Backend[ProtostructureBackend], httk.atomistic.models.protostructure.api.ProtostructureAPI

Backend root for standard-setting geometry-free crystal keys.

backend_classes: ClassVar[list[type[httk.core.Backend[Any]]]]
type httk.atomistic.models.protostructure.ProtostructureLike = httk.atomistic.models.protostructure.backend.ProtostructureBackend | httk.atomistic.models.protostructure.view_base.ProtostructureViewBase | httk.atomistic.models.protostructure.protostructure.Protostructure[source]
class httk.atomistic.models.protostructure.WyckoffOccupation[source]

Store one Wyckoff orbit occupied by one possibly disordered species.

Parameters:

  • wyckoff – The Wyckoff letter in the standard setting.

  • species – The real species occupying the orbit.

wyckoff: str
species: httk.atomistic.models.species.species.Species
class httk.atomistic.models.protostructure.Protostructure(spacegroup, occupations)[source]

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

Store a standard-setting space group and its occupied Wyckoff positions.

This is a provenance-independent value: multiplicities, composition, and formula derivations are defined at the standard-setting conventional-cell scale, even when the source used to recognize it was stored in a volume-scaled setting.

Parameters:
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, Ellipsis]

Return the canonical occupied Wyckoff positions.

class httk.atomistic.models.protostructure.ProtostructureViewBase[source]

Bases: httk.core.View[httk.atomistic.models.protostructure.backend.ProtostructureBackend]

Base class for views presenting protostructure backends.