tail_order_parameter

Lipid tail order parameter analysis.

func_tail_order_parameter_frame(_atomgroup, shared_tail_data, normal_vec) → list[tuple[str, int, np.ndarray]]

param_atomgroup

paramshared_tail_data

paramnormal_vec

Returns

list[tuple[str, int, numpy.numpy.ndarray]]

func_tail_order_parameter_frame_for_index(args) → list[tuple[str, int, np.ndarray]]

paramargstuple[int, str, str, dict[str, list[list[tuple[list, list]]]], np.ndarray]

Returns

list[tuple[str, int, numpy.numpy.ndarray]]

func_trace_carbon_chain(residue, start_atom)

paramresidue

paramstart_atom

Returns

None

func_bonded_hydrogens(carbon)

paramcarbon

Returns

None

func_order_parameter(carbon, hydrogens, normal)

paramcarbon

paramhydrogens

paramnormal

Returns

None

functail_order_parameter(simulation, *, stride=5, normal=(0.0, 0.0, 1.0), backend='multiprocessing', n_workers=4) → pd.DataFrame

Compute deuterium order parameters for lipid tails.

paramsimulationSimulation

Simulation instance with universe and build input.

paramstrideint

= 5

Frame stride.

paramnormaltuple[float, float, float]

= (0.0, 0.0, 1.0)

Membrane normal vector.

parambackendstr

= 'multiprocessing'

MDAnalysis backend for parallel execution.

paramn_workersint

= 4

Number of workers for parallel execution.

Returns

pandas.DataFrame

Columns: resname, tail_index, carbon_index, order_parameter.