pylipid.api.LipidInteraction.compute_residue_occupancy¶

LipidInteraction.compute_residue_occupancy(residue_id=None)[source]¶

Calculate the percentage of frames in which the specified residue formed lipid contacts for residues.

The lipid occupancy is calculated using the lower cutoff, and calculated as the percentage of frames in which the specified lipid species formed contact with residues within the lower distance cutoff.

The returned occupancy list contains data from all protein copies and all trajectories.

Parameters: residue_id (int or list of int, default=None) – The residue ID, or residue index, that is used by PyLipID for identifying residues. The ID starts from 0, i.e. the ID of N-th residue is (N-1). If None, all residues are selected.
Returns: occupancies – A list of lipid occupancies, of length of n_trajs x n_proteins, or lists of lipid occupancies if multiple residue IDs are provided.
Return type: list