bilayer_thickness_map

Bilayer thickness mapping on an XY grid.

func_bilayer_thickness_frame(atomgroup, species_map, grid_spacing) → list[dict[str, float | int]]

paramatomgroup

paramspecies_map

paramgrid_spacing

Returns

list[dict[str, float | int]]

funcbilayer_thickness_map(simulation, *, grid_spacing=20.0, start_ns=100.0, stride=1, backend='multiprocessing', n_workers=4) → pd.DataFrame

Compute bilayer thickness on an XY grid.

paramsimulationSimulation

Simulation instance with universe and build input.

paramgrid_spacingfloat

= 20.0

Grid spacing in Angstrom.

paramstart_nsfloat | None

= 100.0

Start time for analysis in ns.

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, thickness, top_z, bottom_z, top_count, bottom_count.