httk.atomistic.models.structure.unitcell_view
=============================================

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

.. autoapi-nested-parse::

   A view presenting any structure backend as a UnitcellStructure (the Unitcell representation).



Classes
-------

.. autoapisummary::

   httk.atomistic.models.structure.unitcell_view.UnitcellStructureView


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

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

   Bases: :py:obj:`httk.atomistic.models.structure.view.StructureView`, :py:obj:`httk.atomistic.models.structure.unitcell.UnitcellStructure`


   A view presenting an underlying structure backend as a ``UnitcellStructure``.

   This view is a genuine ``UnitcellStructure``, so it can be passed anywhere a UnitcellStructure
   is accepted. Each component is normalized lazily on first access. For an
   ASU-backed view, accessing ``cell`` or ``species`` never triggers expansion.

   An ASU backend is expanded when unit-cell sites, species-at-sites, moments, or
   assemblies are requested. Assembly correlations that cannot be mapped from the
   fundamental domain to the full cell raise an error.

   :param obj: The structure backend or source to present.
   :param \**hints: Backend-selection and metadata options passed to construction.
   :raises httk.core.optimade.entries.IncompleteOptimadeResourceError: If the source
       declares a coordinate span that cannot be projected as a native unit cell.


   .. py:property:: site_moments
      :type: httk.atomistic.models.moments.backend.SiteMomentsBackend | None


      Expose the site's magnetic moments.


   .. py:property:: charge
      :type: fractions.Fraction | None


      Expose the explicitly assigned charge.


   .. py:method:: unwrap()

      Return the raw value wrapped by the backend.

      :return: The original source value.



   .. py:method:: unview()

      Materialize this presentation as a standalone unit-cell structure.

      :return: The exact unit-cell structure represented by this view.



   .. py:property:: immutable_id
      :type: str | None


      Expose the immutable source identifier.


   .. py:property:: last_modified
      :type: Any


      Expose the source modification timestamp.


   .. py:property:: molecular
      :type: bool


      Expose whether the presented structure is molecular.


   .. py:property:: site_coordinate_span
      :type: str


      Expose the unit-cell coordinate span.


   .. py:property:: symmetry
      :type: Any


      Expose the optional symmetry metadata.


   .. py:property:: assemblies
      :type: tuple[httk.atomistic.composition.Assembly, Ellipsis] | None


      Expose site correlations in the presented unit cell.


   .. py:property:: chemical_composition
      :type: Any


      Expose the optional chemical composition metadata.


   .. py:property:: chemical_formula_descriptive
      :type: str | None


      Expose the optional descriptive chemical formula.


   .. py:property:: chemical_formula_hill
      :type: str | None


      Expose the optional Hill chemical formula.


   .. py:property:: optimization_type
      :type: str | None


      Expose the optional optimization provenance.


   .. py:property:: site_coordinate_span_description
      :type: str | None


      Expose the optional coordinate-span description.


   .. py:property:: space_group_it_number
      :type: int | None


      Expose the optional space-group number.


   .. py:property:: space_group_symbol_hall
      :type: str | None


      Expose the optional Hall symbol.


   .. py:property:: space_group_symbol_hermann_mauguin
      :type: str | None


      Expose the optional Hermann–Mauguin symbol.


   .. py:property:: space_group_symbol_hermann_mauguin_extended
      :type: str | None


      Expose the optional extended Hermann–Mauguin symbol.


   .. py:property:: space_group_symmetry_operations_xyz
      :type: tuple[str, Ellipsis] | None


      Expose the optional symmetry operations in ``xyz`` notation.


   .. py:property:: wyckoff_positions
      :type: tuple[str, Ellipsis] | None


      Expose the optional Wyckoff positions.