httk.atomistic.structure_asu
============================

.. py:module:: httk.atomistic.structure_asu

.. autoapi-nested-parse::

   Backend presenting an ASUStructure through the common structure interface.

   Registering this makes an :class:`~httk.atomistic.ASUStructure` usable anywhere a
   structure is accepted: ``UnitcellStructureView(asu)`` is the full unit cell, and the
   OPTIMADE provider, the numeric layer, and everything else follow without changes.

   The expansion is lazy. Building an ASUStructure, inspecting its space group, or writing it
   back out never generates the cell.



Classes
-------

.. autoapisummary::

   httk.atomistic.structure_asu.StructureASU


Module Contents
---------------

.. py:class:: StructureASU(obj: httk.atomistic.asu_structure.ASUStructure, **hints: Any)

   Bases: :py:obj:`httk.atomistic.structure_backend.StructureBackend`


   Backend for a crystal structure carried as its asymmetric unit.

   ``cell`` and ``species`` come straight off the ASU. ``sites`` and ``species_at_sites``
   are the expansion, generated on first access and cached by the ASUStructure itself.


   .. py:property:: cell
      :type: httk.atomistic.cell.Cell



   .. py:property:: sites
      :type: httk.atomistic.sites.Sites



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



   .. py:property:: species_at_sites
      :type: tuple[str, Ellipsis]



   .. py:property:: asu
      :type: httk.atomistic.asu_structure.ASUStructure


      The underlying asymmetric unit, so a view can adopt it without re-deriving it.


   .. py:method:: 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.