ASETrajectory

class narupatools.ase.trajectory.ASETrajectory(trajectory: Sequence[ase.atoms.Atoms], *, universe: Optional[MDAnalysis.core.universe.Universe] = None)

Trajectory playback using one ore more ASE Atoms objects.

Inheritance

Inheritance diagram of ASETrajectory

Methods

__init__

Initialize self.

create_from_object

Attempt to convert an arbitrary object to a trajectory source.

get_frame

Create a FrameData representation, with the given fields present if available.
__init__(trajectory: Sequence[ase.atoms.Atoms], *, universe: Optional[MDAnalysis.core.universe.Universe] = None)

Initialize self. See help(type(self)) for accurate signature.

static create_from_object(obj: Any) → Optional[narupatools.frame.frame_source.TrajectorySource]

Attempt to convert an arbitrary object to a trajectory source.

get_frame(*, index: int, fields: infinite_sets.infinite_sets.InfiniteSet[str]) → narupa.trajectory.frame_data.FrameData

Create a FrameData representation, with the given fields present if available.

Parameters

  • index – Index of frame to get.

  • fields – Collection of fields that should be added to FrameData if available.