httk.atomistic.models.structure.modulated

Holder for modulated mCIF blocks not representable by standard structures.

Classes

ModulatedStructure

Retain raw mCIF data that standard structure classes cannot represent.

Module Contents

class httk.atomistic.models.structure.modulated.ModulatedStructure(payload)

Bases: httk.atomistic.models.structure.backend.StructureBackend

Retain raw mCIF data that standard structure classes cannot represent.

Future magnetic-structure support may interpret the modulation. Standard structure properties raise ValueError; the immutable source mapping remains available through payload.

Parameters:

payload (collections.abc.Mapping[str, Any]) – The raw mCIF data to retain.

kind: ClassVar[str] = 'modulated-mcif'

property payload: collections.abc.Mapping[str, Any]

Expose the immutable raw mCIF payload.

Returns:

The source mapping.

Return type:

collections.abc.Mapping[str, Any]

property mod_dim: Any

Expose the incommensurate modulation dimension when supplied.

Returns:

The raw mod_dim value, or None when absent.

Return type:

Any

property structural_q: Any

Expose the structural modulation vector when supplied.

Returns:

The raw structural_q value, or None when absent.

Return type:

Any

property magnetic_q: Any

Expose the magnetic modulation vector when supplied.

Returns:

The raw magnetic_q value, or None when absent.

Return type:

Any

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

Reject projection to a standard cell.

Raises:

ValueError – Always, because modulation is not representable here.

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

Reject projection to standard sites.

Raises:

ValueError – Always, because modulation is not representable here.

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

Reject projection to standard species.

Raises:

ValueError – Always, because modulation is not representable here.

property species_at_sites: tuple[str, Ellipsis]

Reject projection to standard site species.

Raises:

ValueError – Always, because modulation is not representable here.

property site_moments: Any

Reject projection to standard site moments.

Raises:

ValueError – Always, because modulation is not representable here.