httk.atomistic.models.structure.record
======================================

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

.. autoapi-nested-parse::

   UnitcellStructure backend for the three exact native storage records.



Classes
-------

.. autoapisummary::

   httk.atomistic.models.structure.record.RecordStructure


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

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

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


   Expose a storage record through the existing structure view family.

   Unit-cell records expose their stored components directly; fundamental-domain and
   asymmetric-unit records expand through the native domain structure when a unit-cell
   view is requested.

   :param obj: The unit-cell, fundamental-domain, or asymmetric-unit record.
   :param \*\*hints: Backend-selection hints.


   .. py:property:: composition
      :type: httk.atomistic.models.formula.composition_view.CompositionView


      Expose the record's authoritative normalized composition.


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


      Expose the record-backed cell.

      :return: The cell, directly from a unit-cell record or from the expanded domain.


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


      Expose the record-backed sites.

      :return: The sites, directly from a unit-cell record or from the expanded domain.


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


      Expose the record-backed distinct species.

      :return: The species referenced by the structure.


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


      Expose the species occupying each record-backed site.

      :return: Site species names in site order.


   .. py:property:: site_moments
      :type: Any


      Expose optional record-backed site moments.

      :return: Site moments, or ``None`` when they are unstated.


   .. py:method:: cartesian_site_moments_floats()

      Return per-site Cartesian moments as float rows, or ``None``.

      Only a stored Cartesian-kind unit-cell record's moments are already Cartesian; a
      crystal-axis record still needs the exact unit-axes conversion, so it and every other
      case fall back to the default route.

      :return: The store's fetched float columns, reshaped to Nx3, when available, else the exact route.



   .. py:property:: charge
      :type: Any


      Expose the record's explicitly assigned charge.

      :return: The assigned charge, or ``None`` when it is unstated.


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


      Expose whether the record describes a molecular unit cell.

      :return: Whether molecular semantics are enabled.


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


      Expose the record's site assemblies.

      :return: Assemblies, or ``None`` when they are unstated.


   .. py:property:: symmetry
      :type: httk.atomistic.models.structure.semantics.StructureSymmetry | None


      Expose the record's symmetry metadata.

      :return: Symmetry metadata, or ``None`` when it is absent.


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


      Expose the record's chemical composition.

      :return: Chemical composition, or ``None`` when it is absent.


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


      Expose the record's descriptive chemical formula.

      :return: The descriptive formula, or ``None`` when it is absent.


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


      Expose the record's Hill chemical formula.

      :return: The Hill formula, or ``None`` when it is absent.


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


      Expose the record's optimization provenance.

      :return: The optimization type, or ``None`` when it is absent.


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


      Expose the record's immutable source identifier.

      :return: The identifier, or ``None`` when it is absent.


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


      Expose the record's modification timestamp.

      :return: The timestamp, or ``None`` when it is absent.


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


      Expose the native domain structure when the record stores one.

      :return: The native asymmetric or fundamental domain, or ``None`` for unit-cell records.


   .. py:method:: unwrap()

      Return the exact fetched record rather than a reconstructed structure.

      :return: The original storage record.