httk.atomistic.models.structure.record¶

UnitcellStructure backend for the three exact native storage records.

Classes¶

RecordStructure

Expose a storage record through the existing structure view family.

Module Contents¶

class httk.atomistic.models.structure.record.RecordStructure(obj, **hints)[source]¶

Bases: httk.atomistic.models.structure.backend.StructureBackend

Expose a storage record through the existing structure view family.

Unit-cell records expose their stored components directly; fundamental-domain and asymmetric-unit records expand through the native domain structure when a unit-cell view is requested.

Parameters:

obj (httk.atomistic.storage.records.UnitcellStructureRecord | httk.atomistic.storage.records.FundamentalDomainStructureRecord | httk.atomistic.storage.records.ASUStructureRecord) – The unit-cell, fundamental-domain, or asymmetric-unit record.
**hints (Any) – Backend-selection hints.

property composition: httk.atomistic.models.formula.composition_view.CompositionView[source]¶

Expose the record’s authoritative normalized composition.

property cell: httk.atomistic.models.cell.cell.Cell[source]¶

Expose the record-backed cell.

Returns:: The cell, directly from a unit-cell record or from the expanded domain.
Return type:: httk.atomistic.models.cell.cell.Cell

property sites: httk.atomistic.models.sites.sites.Sites[source]¶

Expose the record-backed sites.

Returns:: The sites, directly from a unit-cell record or from the expanded domain.
Return type:: httk.atomistic.models.sites.sites.Sites

property species: tuple[httk.atomistic.models.species.species.Species, Ellipsis][source]¶

Expose the record-backed distinct species.

Returns:: The species referenced by the structure.
Return type:: tuple[httk.atomistic.models.species.species.Species, Ellipsis]

property species_at_sites: tuple[str, Ellipsis][source]¶

Expose the species occupying each record-backed site.

Returns:: Site species names in site order.
Return type:: tuple[str, Ellipsis]

property site_moments: Any[source]¶

Expose optional record-backed site moments.

Returns:: Site moments, or None when they are unstated.
Return type:: Any

property charge: Any[source]¶

Expose the record’s explicitly assigned charge.

Returns:: The assigned charge, or None when it is unstated.
Return type:: Any

property molecular: bool[source]¶

Expose whether the record describes a molecular unit cell.

Returns:: Whether molecular semantics are enabled.
Return type:: bool

property assemblies: tuple[httk.atomistic.composition.Assembly, Ellipsis] | None[source]¶

Expose the record’s site assemblies.

Returns:: Assemblies, or None when they are unstated.
Return type:: tuple[httk.atomistic.composition.Assembly, Ellipsis] | None

property symmetry: httk.atomistic.models.structure.semantics.StructureSymmetry | None[source]¶

Expose the record’s symmetry metadata.

Returns:: Symmetry metadata, or None when it is absent.
Return type:: httk.atomistic.models.structure.semantics.StructureSymmetry | None

property chemical_composition: Any[source]¶

Expose the record’s chemical composition.

Returns:: Chemical composition, or None when it is absent.
Return type:: Any

property chemical_formula_descriptive: str | None[source]¶

Expose the record’s descriptive chemical formula.

Returns:: The descriptive formula, or None when it is absent.
Return type:: str | None

property chemical_formula_hill: str | None[source]¶

Expose the record’s Hill chemical formula.

Returns:: The Hill formula, or None when it is absent.
Return type:: str | None

property optimization_type: str | None[source]¶

Expose the record’s optimization provenance.

Returns:: The optimization type, or None when it is absent.
Return type:: str | None

property immutable_id: str | None[source]¶

Expose the record’s immutable source identifier.

Returns:: The identifier, or None when it is absent.
Return type:: str | None

property last_modified: Any[source]¶

Expose the record’s modification timestamp.

Returns:: The timestamp, or None when it is absent.
Return type:: Any

property asu: httk.atomistic.models.structure.asu.ASUStructure | httk.atomistic.models.structure.asu.FundamentalDomainStructure | None[source]¶

Expose the native domain structure when the record stores one.

Returns:: The native asymmetric or fundamental domain, or None for unit-cell records.
Return type:: httk.atomistic.models.structure.asu.ASUStructure | httk.atomistic.models.structure.asu.FundamentalDomainStructure | None

unwrap()[source]¶

Return the exact fetched record rather than a reconstructed structure.

Returns:: The original storage record.
Return type:: httk.atomistic.storage.records.UnitcellStructureRecord | httk.atomistic.storage.records.FundamentalDomainStructureRecord | httk.atomistic.storage.records.ASUStructureRecord