httk.atomistic.models.protostructure
====================================

.. py:module:: httk.atomistic.models.protostructure

.. autoapi-nested-parse::

   The geometry-free protostructure family.



Submodules
----------

.. toctree::
   :maxdepth: 1

   /reference/autoapi/httk/atomistic/models/protostructure/api/index
   /reference/autoapi/httk/atomistic/models/protostructure/backend/index
   /reference/autoapi/httk/atomistic/models/protostructure/like/index
   /reference/autoapi/httk/atomistic/models/protostructure/occupation/index
   /reference/autoapi/httk/atomistic/models/protostructure/protostructure/index
   /reference/autoapi/httk/atomistic/models/protostructure/recognized/index
   /reference/autoapi/httk/atomistic/models/protostructure/view/index
   /reference/autoapi/httk/atomistic/models/protostructure/view_base/index


Attributes
----------

.. autoapisummary::

   httk.atomistic.models.protostructure.ProtostructureLike


Classes
-------

.. autoapisummary::

   httk.atomistic.models.protostructure.ProtostructureAPI
   httk.atomistic.models.protostructure.ProtostructureBackend
   httk.atomistic.models.protostructure.WyckoffOccupation
   httk.atomistic.models.protostructure.Protostructure
   httk.atomistic.models.protostructure.ProtostructureViewBase


Package Contents
----------------

.. py:class:: ProtostructureAPI

   Bases: :py:obj:`abc.ABC`


   The common interface for standard-setting occupied Wyckoff positions.

   Composition and formula derivations from this interface use the standard-setting
   conventional-cell scale, independently of the setting or transform of a source
   structure from which a protostructure was recognized.


   .. py:property:: spacegroup
      :type: httk.atomistic.symmetry.spacegroup.Spacegroup

      :abstractmethod:


      Return the standard-setting space group.


   .. py:property:: occupations
      :type: tuple[httk.atomistic.models.protostructure.occupation.WyckoffOccupation, Ellipsis]

      :abstractmethod:


      Return the occupied Wyckoff positions in canonical order.


   .. py:method:: multiplicities()

      Return tabulated standard-setting multiplicities for each occupation.

      These are deliberately not multiplicities from a source structure's transform;
      they define the provenance-independent conventional-cell scale of this value.

      :return: The standard-setting multiplicity for each occupation.



   .. py:property:: nsites_conventional
      :type: int


      Return the total number of sites in the standard conventional cell.

      :return: The conventional-cell site count.


   .. py:property:: formula
      :type: httk.atomistic.models.formula.formula_view.ChemicalFormulaView


      Return a reduced formula at the standard conventional-cell scale.

      :return: The conventional-cell reduced formula view.


   .. py:property:: anonymous_formula
      :type: httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView


      Return a reduced anonymous formula at the standard conventional-cell scale.

      :return: The conventional-cell anonymous formula view.


   .. py:property:: protostructure
      :type: Self


      Return this protostructure value.


.. py:class:: ProtostructureBackend(backend, **hints)

   Bases: :py:obj:`httk.core.Backend`\ [\ :py:obj:`ProtostructureBackend`\ ], :py:obj:`httk.atomistic.models.protostructure.api.ProtostructureAPI`


   Backend root for standard-setting geometry-free crystal keys.


   .. py:attribute:: backend_classes
      :type:  ClassVar[list[type[httk.core.Backend[Any]]]]


.. py:type:: ProtostructureLike
   :canonical: httk.atomistic.models.protostructure.backend.ProtostructureBackend | httk.atomistic.models.protostructure.view_base.ProtostructureViewBase | httk.atomistic.models.protostructure.protostructure.Protostructure


.. py:class:: WyckoffOccupation

   Store one Wyckoff orbit occupied by one possibly disordered species.

   :param wyckoff: The Wyckoff letter in the standard setting.
   :param species: The real species occupying the orbit.


   .. py:attribute:: wyckoff
      :type:  str


   .. py:attribute:: species
      :type:  httk.atomistic.models.species.species.Species


.. py:class:: Protostructure(spacegroup, occupations)

   Bases: :py:obj:`httk.atomistic.models.protostructure.backend.ProtostructureBackend`


   Store a standard-setting space group and its occupied Wyckoff positions.

   This is a provenance-independent value: multiplicities, composition, and formula
   derivations are defined at the standard-setting conventional-cell scale, even when
   the source used to recognize it was stored in a volume-scaled setting.

   :param spacegroup: The standard-setting space group or its IT number.
   :param occupations: The occupied Wyckoff positions and their species.


   .. py:attribute:: kind
      :type:  ClassVar[str]
      :value: 'protostructure'



   .. py:property:: spacegroup
      :type: httk.atomistic.symmetry.spacegroup.Spacegroup


      Return the standard-setting space group.


   .. py:property:: occupations
      :type: tuple[httk.atomistic.models.protostructure.occupation.WyckoffOccupation, Ellipsis]


      Return the canonical occupied Wyckoff positions.


.. py:class:: ProtostructureViewBase

   Bases: :py:obj:`httk.core.View`\ [\ :py:obj:`httk.atomistic.models.protostructure.backend.ProtostructureBackend`\ ]


   Base class for views presenting protostructure backends.