vibesketcher.document.periodic¶
Periodic interchange. Cell rows are angstrom; CIF follows IUCr coreCIF.
Gemmi (optional) parses CIF syntax; unsupported symmetry/magnetism refuse rather than silently becoming molecular or ordered. Original CIF text remains verbatim.
Functions
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One explicit P1 cell; preserve raw syntax/extra tags or refuse unsupported data. |
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Read native QVF cell rows/positions; never infer a molecule from PBC. |
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Integer row-cell transform with explicit parent sites and lattice images. |
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Lossless raw readback; normalized P1 plus typed metadata for new structures. |
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- vibesketcher.document.periodic.with_periodic(document, structure)[source]¶
- Parameters:
document (Document)
structure (PeriodicStructure)
- Return type:
- vibesketcher.document.periodic.from_cif(text, *, identifier='crystal1')[source]¶
One explicit P1 cell; preserve raw syntax/extra tags or refuse unsupported data.
- Parameters:
- Return type:
- vibesketcher.document.periodic.to_cif(structure)[source]¶
Lossless raw readback; normalized P1 plus typed metadata for new structures.
- Parameters:
structure (PeriodicStructure)
- Return type:
- vibesketcher.document.periodic.from_qvf_structure(payload, section, provenance)[source]¶
Read native QVF cell rows/positions; never infer a molecule from PBC.
- vibesketcher.document.periodic.supercell(structure, matrix, *, identifier)[source]¶
Integer row-cell transform with explicit parent sites and lattice images.
Fractional row coordinates transform by the inverse matrix (IUCr coreCIF cell conventions). Coset representatives enumerate Z^3 / rows(matrix). This changes the physical model; display repetitions are a separate concern.
- Parameters:
structure (PeriodicStructure)
identifier (str)
- Return type: