httk.atomistic.models.species.record

Backend for an exact stored species record.

Classes

RecordSpecies

Backend for a species stored in an exact record.

Module Contents

class httk.atomistic.models.species.record.RecordSpecies(obj, **hints)

Bases: httk.atomistic.models.species.backend.SpeciesBackend

Backend for a species stored in an exact record.

Parameters:

• obj (httk.atomistic.storage.records.SpeciesRecord) – The stored species record.

• **hints (Any) – Backend-selection hints.

property name: str

Return the species name.

Returns:

The species name.

Return type:

str

property chemical_symbols: tuple[str, Ellipsis]

Return the constituent symbols.

Returns:

The chemical symbols.

Return type:

tuple[str, Ellipsis]

property concentration: tuple[fractions.Fraction, Ellipsis]

Return the constituent concentrations.

Returns:

The concentrations.

Return type:

tuple[fractions.Fraction, Ellipsis]

property concentration_precision: tuple[fractions.Fraction | None, Ellipsis] | None

Return the concentration precision metadata.

Returns:

Per-constituent precision, or None when unavailable.

Return type:

tuple[fractions.Fraction | None, Ellipsis] | None

property charges: tuple[fractions.Fraction | None, Ellipsis] | None

Return the constituent charges.

Returns:

The charges, or None when unstated.

Return type:

tuple[fractions.Fraction | None, Ellipsis] | None

property spins: tuple[fractions.Fraction | None, Ellipsis] | None

Return the constituent spins.

Returns:

The spins, or None when unstated.

Return type:

tuple[fractions.Fraction | None, Ellipsis] | None

property labels: tuple[str | None, Ellipsis] | None

Return the constituent labels.

Returns:

The labels, or None when unstated.

Return type:

tuple[str | None, Ellipsis] | None

property mass: tuple[float, Ellipsis] | None

Return the constituent masses.

Returns:

The masses, or None when unstated.

Return type:

tuple[float, Ellipsis] | None

property attached: tuple[str, Ellipsis] | None

Return the attached constituent symbols.

Returns:

The attached symbols, or None when unstated.

Return type:

tuple[str, Ellipsis] | None

property nattached: tuple[int, Ellipsis] | None

Return the attached counts.

Returns:

The attached counts, or None when unstated.

Return type:

tuple[int, Ellipsis] | None

property original_name: str | None

Return the original source name.

Returns:

The original name, or None when unstated.

Return type:

str | None

unwrap()

Return the stored species record.

Returns:

The source record.

Return type:

httk.atomistic.storage.records.SpeciesRecord