httk.atomistic.models.bareprotostructure

The assigned-species Wyckoff-only classification family.

Submodules

Attributes

BareProtostructureLike

Classes

WyckoffOccupation

Store one Wyckoff orbit occupied by one possibly disordered species.

BareProtostructureAPI

The common interface for standard-setting occupied Wyckoff positions.

BareProtostructureBackend

Backend root for standard-setting assigned-species classification keys.

BareProtostructure

Store only standard-setting Wyckoff occupations, without geometrical refinement.

BareProtostructureViewBase

Base class for views presenting protostructure backends.

Package Contents

class httk.atomistic.models.bareprotostructure.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.bareprotostructure.BareProtostructureAPI[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, ...]
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, …]

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.formulatype_view.FormulatypeView

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

Returns:

The conventional-cell anonymous formula view.

Return type:

httk.atomistic.models.formula.formulatype_view.FormulatypeView

property label: httk.atomistic.models.bareprotostructure.label.BareProtostructureLabel

Return the httk protostructure label of this protostructure.

The label’s unsuffixed part orders classes by their Wyckoff letters, so it is the prototype label of the erased anonymous prototype; the suffix lists the class species names. This is NOT an AFLOW label: AFLOW orders classes alphabetically by element (see aflow_label). Any faithful render is the protostructure label; the canonical protostructure label comes from a normalizer-canonical protostructure.

Returns:

The protostructure label view.

Return type:

httk.atomistic.models.bareprotostructure.label.BareProtostructureLabel

property aflow_label: str

Return the AFLOW-style label of this protostructure.

Unlike label, AFLOW orders classes alphabetically by element symbol and reassigns the anonymous symbols in that order, so the unsuffixed prefix depends on the chemistry. Provided for interoperability only.

Returns:

The AFLOW-style label text.

Return type:

str

property bare_protostructure: Self

Return this protostructure value.

class httk.atomistic.models.bareprotostructure.BareProtostructureBackend(backend, **hints)[source]

Bases: httk.core.Backend[BareProtostructureBackend], httk.atomistic.models.bareprotostructure.api.BareProtostructureAPI

Backend root for standard-setting assigned-species classification keys.

backend_classes: ClassVar[list[type[httk.core.Backend[Any]]]]
class httk.atomistic.models.bareprotostructure.BareProtostructure(spacegroup, occupations)[source]

Bases: httk.atomistic.models.bareprotostructure.backend.BareProtostructureBackend

Store only standard-setting Wyckoff occupations, without geometrical refinement.

Parameters:
kind: ClassVar[str] = 'bare_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.

type httk.atomistic.models.bareprotostructure.BareProtostructureLike = httk.atomistic.models.bareprotostructure.backend.BareProtostructureBackend | httk.atomistic.models.bareprotostructure.view_base.BareProtostructureViewBase | httk.atomistic.models.bareprotostructure.bareprotostructure.BareProtostructure | str | httk.atomistic.models.protostructure.backend.ProtostructureBackend | httk.atomistic.models.protostructure.view_base.ProtostructureViewBase | httk.atomistic.models.bareprototype.view_base.BarePrototypeViewBase | httk.atomistic.models.prototype.view_base.PrototypeViewBase | httk.atomistic.models.structure.backend.StructureBackend | httk.atomistic.models.structure.view.StructureView
class httk.atomistic.models.bareprotostructure.BareProtostructureViewBase[source]

Bases: httk.core.View[httk.atomistic.models.bareprotostructure.backend.BareProtostructureBackend]

Base class for views presenting protostructure backends.