httk.atomistic.structure_primitive
==================================

.. py:module:: httk.atomistic.structure_primitive

.. autoapi-nested-parse::

   Backend wrapping an spglib-like (lattice, positions, numbers) triple.



Classes
-------

.. autoapisummary::

   httk.atomistic.structure_primitive.StructurePrimitive


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

.. py:class:: StructurePrimitive(obj: Any, **hints: Any)

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


   Backend for a crystal structure backed by an spglib-like triple.

   The native representation is a length-3 ``(lattice, positions, numbers)`` list
   or tuple, where ``lattice`` is 3x3, ``positions`` is Nx3 reduced coordinates,
   and ``numbers`` is the length-N sequence of atomic numbers. The quartet is
   derived lazily and cached: ``cell`` is a ``Cell``, ``sites`` a ``Sites``,
   ``species`` one single-element ``Species`` per distinct atomic number, and
   ``unwrap`` returns the original triple.


   .. 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: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.