httk.atomistic.models.trajectory.trajectory¶

Store the native immutable trajectory representation.

Classes¶

Store an immutable trajectory in the native backend.

class httk.atomistic.models.trajectory.trajectory.Trajectory(frames, observables=None, reference_frames=None)¶

Store an immutable trajectory in the native backend.

A trajectory requires at least one frame and keeps one constant composition across all frames.

Parameters:

frames (collections.abc.Sequence[httk.atomistic.models.structure.like.StructureLike]) – Unit-cell structures to coerce and store.
observables (collections.abc.Mapping[str, collections.abc.Sequence[Any]] | None) – Optional per-frame observable values.
reference_frames (collections.abc.Sequence[int] | None) – Optional indexes of bounded reference frames.

property nframes: int¶

Return the number of stored frames.

frame(i)¶

Return one stored frame by index.

frames()¶

Iterate over the stored frames.

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

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

Return the bounded reference-frame indexes, or None.

Return the constant distinct species.

property species_at_sites: tuple[str, Ellipsis]¶

Return the constant species name at each site.

property observable_names: tuple[str, Ellipsis]¶

Return the names of stored observables.

observable(name)¶

Return one observable’s values in frame order.