httk.atomistic.symmetry.canonical_classification¶
Exact canonicalization for the structural-classification value families.
Input conversion follows the corresponding View contract and can recognize a structure-like source. Materialized bare values use occupations alone. A refined representative uses its exact geometric terminal, so projecting it to a bare value can require a separate bare canonicalization pass.
Functions¶
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Return the finite-action canonical assigned bare classification. |
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Return the finite-action canonical anonymous bare classification. |
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Return the exact canonical assigned refined classification. |
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Return the exact canonical anonymous refined classification. |
Module Contents¶
- httk.atomistic.symmetry.canonical_classification.canonical_bare_protostructure(obj, *, preserve_chirality=True)¶
Return the finite-action canonical assigned bare classification.
- Parameters:
obj (httk.atomistic.models.bareprotostructure.like.BareProtostructureLike) – A bare-protostructure-like value, converted through its View; structure-like inputs may require symmetry recognition.
preserve_chirality (bool) – Whether to retain the higher enantiomorphic group.
- Returns:
A standalone canonical bare protostructure.
- Return type:
httk.atomistic.models.bareprotostructure.bareprotostructure.BareProtostructure
- httk.atomistic.symmetry.canonical_classification.canonical_bare_prototype(obj, *, preserve_chirality=True)¶
Return the finite-action canonical anonymous bare classification.
- Parameters:
obj (httk.atomistic.models.bareprototype.like.BarePrototypeLike) – A bare-prototype-like value, converted through its View; structure-like inputs may require symmetry recognition.
preserve_chirality (bool) – Whether to retain the higher enantiomorphic group.
- Returns:
A standalone canonical bare prototype.
- Return type:
httk.atomistic.models.bareprototype.bareprototype.BarePrototype
- httk.atomistic.symmetry.canonical_classification.canonical_protostructure(obj, *, preserve_chirality=True)¶
Return the exact canonical assigned refined classification.
- Parameters:
obj (httk.atomistic.models.protostructure.like.ProtostructureLike) – A protostructure-like value.
preserve_chirality (bool) – Whether to retain the higher enantiomorphic group.
- Returns:
A standalone canonical protostructure.
- Return type:
httk.atomistic.models.protostructure.protostructure.Protostructure
- httk.atomistic.symmetry.canonical_classification.canonical_prototype(obj, *, preserve_chirality=True)¶
Return the exact canonical anonymous refined classification.
- Parameters:
obj (httk.atomistic.models.prototype.like.PrototypeLike) – A prototype-like value.
preserve_chirality (bool) – Whether to retain the higher enantiomorphic group.
- Returns:
A standalone canonical prototype.
- Return type: