httk.atomistic.models.trajectory.plain¶

Map OPTIMADE trajectory properties to a backend.

Classes¶

PlainTrajectory

Represent a mapping whose structure properties have a frame axis.

Module Contents¶

class httk.atomistic.models.trajectory.plain.PlainTrajectory(obj, **hints)[source]¶

Bases: httk.atomistic.models.trajectory.backend.TrajectoryBackend

Represent a mapping whose structure properties have a frame axis.

A compact constant property is represented by a one-element leading axis, e.g. nelements=[2] for any number of frames. Only properties declaring constant on that axis accept this compact form.

Parameters:

obj (collections.abc.Mapping[str, Any]) – A trajectory property mapping.
**hints (Any) – Backend-selection hints.

kind: ClassVar[str] = 'plain'[source]¶

frame(i)[source]¶

Return one frame from the property mapping.

Parameters:

i (int) – Frame index; negative indexes count from the end.

Returns:

The requested unit-cell structure.

Raises:

IndexError – If the frame index is out of range.
KeyError – If a required trajectory property is absent.
TypeError – If the frame index is not an integer.
ValueError – If the frame cannot be represented as a structure.

Return type:

httk.atomistic.models.structure.unitcell.UnitcellStructure

frames()[source]¶

Iterate over all frames in source order.

Returns:: An iterator of unit-cell structures.
Return type:: collections.abc.Iterator[httk.atomistic.models.structure.unitcell.UnitcellStructure]

property nframes: int[source]¶

Return the number of frames.

property reference_frames: tuple[int, Ellipsis] | None[source]¶

Return normalized reference-frame indexes, or None.

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

Return the constant distinct species from the first frame.

property species_at_sites: tuple[str, Ellipsis][source]¶

Return the constant species name at each site.

property observable_names: tuple[str, Ellipsis][source]¶

Return names outside the recognized trajectory and structure properties.

observable(name)[source]¶

Return one mapped observable’s values in frame order.

Parameters:: name (str) – Observable property name.
Returns:: The observable values.
Raises:: KeyError – If the property is not an observable.
Return type:: tuple[Any, Ellipsis]

unwrap()[source]¶

Return the original property mapping.