httk.atomistic.numeric_unitcell_structure_backend

Backend for numeric unitcell structure presentations.

Classes

NumericUnitcellStructureBackend

Backend recognizing the plain-numpy structure quartet.

Module Contents

class httk.atomistic.numeric_unitcell_structure_backend.NumericUnitcellStructureBackend(obj: Any, **hints: Any)

Bases: httk.atomistic.structure_backend.StructureBackend

Backend recognizing the plain-numpy structure quartet.

The wrapped object must expose NumericCell/NumericSites values through cell/sites and the usual species/species_at_sites attributes. Its exact quartet is taken from an exact Structure when available, then from the component presentations’ exact values. If neither component carries an exact value, the numeric basis and reduced_coords arrays are passed through the vector family into Cell and Sites. That last route is exact embedding of the floats: their binary float64 values, rather than their decimal spellings, become the exact values.

property cell: httk.atomistic.cell.Cell

The exact cell quartet component.

property sites: httk.atomistic.sites.Sites

The exact sites quartet component.

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

The exact structure’s distinct species.

property species_at_sites: tuple[str, Ellipsis]

The exact species name for each site.

unwrap() → Any

Return the wrapped numeric presentation object.