httk.atomistic.models.structure.plain
=====================================

.. py:module:: httk.atomistic.models.structure.plain

.. autoapi-nested-parse::

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



Classes
-------

.. autoapisummary::

   httk.atomistic.models.structure.plain.PlainStructure


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

.. py:class:: PlainStructure(obj, **hints)

   Bases: :py:obj:`httk.atomistic.models.structure.backend.StructureBackend`


   Represent 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.
   :param obj: The primitive structure triple to wrap.
   :param \*\*hints: Backend-selection hints.


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


      Expose the cell derived from the lattice.


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


      Expose the reduced coordinates derived from the positions.


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


      Expose one species definition for each distinct atomic number.


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


      Expose the species name occupying each site.


   .. py:method:: unwrap()

      Return the original primitive structure triple.

      :return: The wrapped lattice, positions, and atomic numbers.