httk.atomistic.structure_simple

Backend wrapping a Structure in the Simple representation.

Classes

StructureSimple

Backend for a crystal structure backed by an actual Structure object.

Module Contents

class httk.atomistic.structure_simple.StructureSimple(obj: httk.atomistic.structure.Structure, **hints: Any)

Bases: httk.atomistic.structure_backend.StructureBackend

Backend for a crystal structure backed by an actual Structure object.

Its quartet accessors delegate to the wrapped Structure, and unwrap returns that Structure.

property cell: httk.atomistic.cell.Cell

property sites: httk.atomistic.sites.Sites

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

property species_at_sites: tuple[str, Ellipsis]

unwrap() → Any

Return the most raw representation possible of this backend, i.e., if it uses a backend with an internal representaion - or if it can (possibly lossly) convert itself into a more raw representation that still would be recognized as a <Something>Like type, that representation will be returned. If this is not possible, the instance itself is returned.