httk.atomistic.symmetry.canonical_protostructure
================================================

.. py:module:: httk.atomistic.symmetry.canonical_protostructure

.. autoapi-nested-parse::

   Anonymous protostructure-first canonicalization of measured crystal structures.

   This convention chooses the anonymous Wyckoff occupation pattern, then its species assignment,
   and only then the exact geometry. Its finite affine search uses the same tabulated normalizer scope
   as the legacy canonicalizer and does not enumerate an infinite affine normalizer. Public measured
   structure entry points optionally perform the established upward pseudosymmetry search first.



Functions
---------

.. autoapisummary::

   httk.atomistic.symmetry.canonical_protostructure.canonical_asu_protostructure_assignments
   httk.atomistic.symmetry.canonical_protostructure.canonical_asu_protostructure


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

.. py:function:: canonical_asu_protostructure_assignments(structure, *, tolerance = None, factors = (Fraction(1, 5), 1, 5), lift = False, preserve_chirality = True)

   Recognize and return every tied assignment of the anonymous canonical geometry.

   Recognition uses the established tolerance sweep and deterministic P1 frames. The accepted ASU
   is then handled exactly. When ``lift`` is true, the anonymous winner is first searched for
   upward pseudosymmetry.

   :param structure: The measured structure to recognize.
   :param tolerance: Base Cartesian recognition tolerance, or ``None`` to derive it.
   :param factors: Multipliers for the recognition tolerance sweep.
   :param lift: Whether to search upward for pseudosymmetry after recognition.
   :param preserve_chirality: Whether to keep the recognized enantiomorphic group.
   :return: The tied protostructure-first canonical asymmetric units.
   :raises ValueError: If the structure is unsupported or no tolerance member fits.


.. py:function:: canonical_asu_protostructure(structure, *, tolerance = None, factors = (Fraction(1, 5), 1, 5), lift = False, preserve_chirality = True)

   Return one chemically ordered member of the anonymous canonical assignment family.

   :param structure: The measured structure to recognize.
   :param tolerance: Base Cartesian recognition tolerance, or ``None`` to derive it.
   :param factors: Multipliers for the recognition tolerance sweep.
   :param lift: Whether to search upward for pseudosymmetry after recognition.
   :param preserve_chirality: Whether to keep the recognized enantiomorphic group.
   :return: One protostructure-first canonical asymmetric unit.
   :raises ValueError: If the structure is unsupported or no tolerance member fits.