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

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

.. autoapi-nested-parse::

   The immutable assigned-species geometrical-classification value.



Classes
-------

.. autoapisummary::

   httk.atomistic.models.protostructure.protostructure.Protostructure


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

.. py:class:: Protostructure(spacegroup = None, occupations = None, *, representative = None, discriminator = None)

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


   Store occupied Wyckoff positions with explicit geometrical-class information.

   At least one of an exact representative or a nonempty discriminator is required.
   Both participate in equality and content identity. Use ``BareProtostructure`` for
   the broader Wyckoff-only classification; recognizing a structure yields that level.

   :param spacegroup: The standard-setting space group or its IT number.
   :param occupations: The occupied Wyckoff positions and their species.
   :param representative: An optional exact standard-setting class anchor.
   :param discriminator: An optional external class discriminator.


   .. 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, ...]


      Return the canonical occupied Wyckoff positions.


   .. py:property:: representative
      :type: httk.atomistic.models.structure.asu.FundamentalDomainStructure | None


      Return an optional retained exact representative.


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


      Return an optional geometrical-class discriminator.