getMolInfos()

DescriptionPermalink

getMolInfos() is a function used to extract all the relevant information on the molecule type selected from a structure file. The information are returned as a dictionary.

Argument, keywords and outputsPermalink

Input(s) / Argument(s)Permalink

Name Flag  Type Description
Structure file   str Relative path to the structure file of the system (e.g. .tpr file).
Type   str  Name of the molecule type to extract the information from. The type should be similar as the one listed in getTypes().

Output(s)Permalink

Name  Type Description
Molecule Infos dict Dictionary containing all the informations on the molecule type.

ExamplesPermalink

Retrieve the information on a specific molecule typePermalink

The following example will open a structure file, test.tpr, and return the information on the molecule type DPPC in the variable mol_infos.

import mllpa

mol_infos = mllpa.getMolInfos('test.tpr', 'DPPC')

The following tutorial(s) detail further the use of the getMolInfos() function: