getMolInfos()
Description
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 outputs
Input(s) / Argument(s)
| 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)
| Name | Type | Description |
|---|---|---|
| Molecule Infos | dict | Dictionary containing all the informations on the molecule type. |
Examples
Retrieve the information on a specific molecule type
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')
Related tutorials
The following tutorial(s) detail further the use of the getMolInfos() function: