OrderParameter module

meta private:

calculation of order parameters of lipid bilayers from a MD trajectory

Made by Joe, Last edit 2017/02/02

output: order parameters (2 textfiles)

DatabankLib.databankop.parse_op_input(mapping_dict: dict, lipid_resname: str)[source]

Form pair-list of all OPs which should be calculated

Parameters:

  • mapping_dict (dict) – mapping dictionary

  • lipid_resname (str) – lipid name (residue name)

Returns:

List of OrderParameter instances

Return type:

array

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

Externally used funcion for computing OP values.

Parameters:

  • mdict (_type_) – mapping dict

  • top_fname (_type_) – TPR file

  • traj_fname (_type_) – TRAJ file

  • lipid_name (_type_) – lipid name (residue name)

Returns:

list of OrderParameter instances

Return type:

ordPars