TrajectorySubset

class mdcraft.core.TrajectorySubset(trajectory: Trajectory, frame_indices: slice | range | Iterable[int])

Bases: object

Trajectory subset.

Individual frames can be accessed through relative indexing or iteration.

Parameters:

trajectoryTrajectory

Full simulation trajectory.

frame_indicesslice or array-like

Indices of frames to keep in the trajectory subset.

Methods

get_frames

Gets one or more frames from the trajectory subset.

property dt: float | None

Time step size between timesteps in the trajectory subset. If None, the time step size is not constant across frames or could not be determined from the subset.

Reference unit: \(\mathrm{ps}\).

get_frames(indices: int | slice | Iterable[int], /) → TrajectoryFrame | list[TrajectoryFrame]

Gets one or more frames from the trajectory subset.

Parameters:

indicesint, slice, or array-like, positional-only

Indices of frames in the subset to get.

Returns:

framesTrajectoryFrame or list

Trajectory frame(s).

property n_atoms: int

Number of atoms in each frame. If None, the number of atoms is not constant across frames or the trajectory subset does not contain atom data.

property n_frames: int

Number of frames in the trajectory subset.

property time_step: float | None

Time step between frames in the trajectory subset. If None, the time step is not constant across frames.

Reference unit: \(\mathrm{ps}\).

property times: ndarray[float64]

Simulation times found in the trajectory subset.

Reference unit: \(\mathrm{ps}\).

property timesteps: ndarray[uint32] | None

Simulation timesteps found in the trajectory subset. If None, the timesteps could not be determined from the subset.