httk.atomistic.asu_structure_view

A view presenting any structure as its asymmetric unit.

Classes

ASUStructureView

A view presenting an underlying structure backend as an ASUStructure.

Module Contents

class httk.atomistic.asu_structure_view.ASUStructureView(obj: httk.atomistic.structure_like.StructureLike, **kwargs: Any)

Bases: httk.atomistic.structure_view.StructureView, httk.atomistic.asu_structure.ASUStructure

A view presenting an underlying structure backend as an ASUStructure.

This view is a genuine ASUStructure, so it can be passed anywhere one is accepted.

Unlike the other structure views, building it can require work rather than a change of presentation: a backend that already carries an asymmetric unit is adopted as-is, but a plain list of atoms has to have its symmetry recognized first. That step is tolerant where everything else in this package is exact — see asu_recognition — and needs spglib unless the space group is supplied through setting or standard/transform.

tolerance left unspecified is derived from how precisely the structure was stated.

unwrap() → Any

Return the most raw representation possible of this view, 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.