Scripts.DatabankLib.databankop module

calculation of order parameters of lipid bilayers from a MD trajectory

Made by Joe, Last edit 2017/02/02 Refactored for performance by Gemini

output: order parameters (2 textfiles)

Scripts.DatabankLib.databankop.find_OP(mdict: dict, top_fname: str, traj_fname: str, lipid_name: str)[source]

Externally used function for computing OP values.

Parameters:

  • mdict (dict) – The mapping dictionary.

  • top_fname (str) – Filename of the topology file (e.g., .gro, .tpr).

  • traj_fname (str or list[str]) – Filename(s) of the trajectory file(s).

  • lipid_name (str) – The residue name of the lipid.

Returns:

A list of _OrderParameter instances with calculated data.

Return type:

list[_OrderParameter]