httk.atomistic.mcif_structures¶
Build magnetic structures from neutral mCIF mappings.
Functions¶
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Build one magnetic structure per block in a neutral mCIF payload. |
Module Contents¶
- httk.atomistic.mcif_structures.symops_structures_from_mcif(payload)[source]¶
Build one magnetic structure per block in a neutral mCIF payload.
- Parameters:
payload (collections.abc.Mapping[str, Any]) – The loaded whole-mCIF payload or one loaded mCIF block.
- Returns:
One symmetry-operations or modulated structure for each data block.
- Raises:
ValueError – If a block has invalid format, moments, or magnetic symmetry operations.
- Return type:
list[httk.atomistic.models.structure.symops.SymopsStructure | httk.atomistic.models.structure.modulated.ModulatedStructure]