interdigitation | MDFactory

Lipid tail interdigitation analysis.

func_interdigitation_frame(atomgroup, species_map, bin_width) → dict[str, float]

paramatomgroup

paramspecies_map

parambin_width

Returns

dict[str, float]

funcinterdigitation(simulation, *, last_ns=300.0, stride=1, bin_width=0.5, backend='multiprocessing', n_workers=4) → pd.DataFrame

Compute interdigitation index and penetration depths per frame.

paramsimulationSimulation

Simulation instance with universe and build input.

paramlast_nsfloat | None

= 300.0

Analyze the last N ns of the trajectory. Use None for full trajectory.

paramstrideint

= 1

Frame stride.

parambin_widthfloat

= 0.5

Bin width for density profiles in Angstrom.

parambackendstr

= 'multiprocessing'

MDAnalysis backend for parallel execution.

paramn_workersint

= 4

Number of workers for parallel execution.

Returns

pandas.DataFrame

Time series with interdigitation index and per-species penetration depths.