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)

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DatabankLib.databankop.parse_op_input(mapping_file: str, lipid_name: str)

Form pair-list of all OPs which should be calculated

Parameters:

• mapping_file (str) – mapping file name

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

Returns:

List of OrderParameter instances

Return type:

array

DatabankLib.databankop.find_OP(inp_fname: str, top_fname: str, traj_fname: str, lipid_name: str)

Externally used funcion for computing OP values.

Parameters:

• inp_fname (_type_) – mapping file

• 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