getTypes()
Description
getTypes() is a function used to extract and return the list of molecule types found in the simulation files. These types can be used as input for the openSystem() function.
Argument, keywords and outputs
Input(s) / Argument(s)
| Name | Flag | Type | Description |
|---|---|---|---|
| Coordinates file | str | Relative path to the coordinates file of the system (e.g. .gro file). |
Output(s)
| Name | Type | Description |
|---|---|---|
| Molecule Types | np.ndarray | Array of all the molecule types names found in the system. Dimension(s) are in (N molecule types). |
Examples
List the molecules in a file
The following example will open a coordinates file, test.gro, and return the list of the molecule types found in the variable types_list.
import mllpa
types_list = mllpa.getTypes('test.gro')
Related tutorials
The following tutorial(s) detail further the use of the getTypes() function: