getTypes()
DescriptionPermalink
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 outputsPermalink
Input(s) / Argument(s)Permalink
Name | Flag | Type | Description |
---|---|---|---|
Coordinates file | str | Relative path to the coordinates file of the system (e.g. .gro file). |
Output(s)Permalink
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). |
ExamplesPermalink
List the molecules in a filePermalink
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 tutorialsPermalink
The following tutorial(s) detail further the use of the getTypes() function: