box_size_timeseries

Box dimension analysis.

func_box_size_frame(atomgroup) → dict[str, float | int]

paramatomgroup

Returns

dict[str, float | int]

funcbox_size_timeseries(simulation, *, start_ns=None, stride=1, backend='multiprocessing', n_workers=4) → pd.DataFrame

Record box dimensions and volume over time.

paramsimulationSimulation

Simulation instance with universe and build input.

paramstart_nsfloat | None

= None

Start analysis from this time in nanoseconds.

paramstrideint

= 1

Frame stride.

parambackendstr

= 'multiprocessing'

MDAnalysis backend for parallel execution.

paramn_workersint

= 4

Number of workers for parallel execution.

Returns

pandas.DataFrame

Columns: time_ns, frame, x, y, z, volume.