httk.atomistic.models.protopattern.api¶

The geometry-free protopattern interface.

Classes¶

ProtopatternAPI

The common interface for a space group with class-partitioned Wyckoff letters.

Module Contents¶

class httk.atomistic.models.protopattern.api.ProtopatternAPI[source]¶

Bases: abc.ABC

The common interface for a space group with class-partitioned Wyckoff letters.

A protopattern is the information content of an unsuffixed AFLOW-style label: a space group, its occupied Wyckoff letters, and the partition of those occupations into anonymous species classes. It carries no chemical elements and no continuous degrees of freedom. All derivations use the standard-setting conventional-cell scale.

property spacegroup: httk.atomistic.symmetry.spacegroup.Spacegroup[source]¶

Abstractmethod:

Return the standard-setting space group.

property occupations: tuple[httk.atomistic.models.protopattern.occupation.ProtopatternOccupation, Ellipsis][source]¶

Abstractmethod:

Return the occupied Wyckoff positions in canonical order.

multiplicities()[source]¶

Return tabulated standard-setting multiplicities for each occupation.

Returns:: The standard-setting multiplicity for each occupation.
Return type:: tuple[int, Ellipsis]

property nsites_conventional: int[source]¶

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

Returns:: The conventional-cell site count.
Return type:: int

property pearson_symbol: str[source]¶

Return the Pearson symbol at the standard conventional-cell scale.

Returns:: The Pearson symbol, such as "cF8".
Return type:: str

property label: httk.atomistic.models.protopattern.label.ProtopatternLabel[source]¶

Return the httk protopattern label of this pattern.

Any faithful render is the protopattern label; the canonical protopattern label is the one obtained from a normalizer-canonical pattern.

Returns:: The protopattern label view.
Return type:: httk.atomistic.models.protopattern.label.ProtopatternLabel

property anonymous_formula: httk.atomistic.models.formula.formulapattern_view.FormulapatternView[source]¶

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

The anonymous amounts are the per-class conventional multiplicities. This differs from the label’s own anonymous prefix, which follows group order rather than the canonical non-increasing formula order.

Returns:: The conventional-cell anonymous formula view.
Return type:: httk.atomistic.models.formula.formulapattern_view.FormulapatternView

property protopattern: Self[source]¶

Return this protopattern value.