getPhases()
Description
getPhases() is a function used to predict the states of the molecules from the system by using a model previously created using the function generateModel().
The function can take as input either the path to a model file, or a dictionary of models; it will both update the input system and output an array of all the states.
Alternatively, the method .getPhases() from the System class can be used for the exact same purpose.
Argument, keywords and outputs
Input(s) / Argument(s)
| Name | Flag | Type | Description |
|---|---|---|---|
| System | class System | Instance of the system classes containing all the informations on the system as well as the positions and configurations. | |
| Models | str or dict of models | Path to the model file to load or dictionary of the Scikit-Learn models to use to predict the states of the molecules. |
Output(s)
| Name | Type | Description |
|---|---|---|
| Phases | np.ndarray | Array of all the molecule phases predicted in the system. Dimension(s) are in (N frames, N molecules). |
Examples
Prediction with a model file
The following example will use the model file new_model.lpm to predict the phase of system_A, an instance of the System class. The output will be stored in a variable named phase_array in addition to the attributes of the instance.
import mllpa
phase_array = mllpa.getPhases(system_A, "./new_model.lpm")
Prediction with a model dictionary
The following example will use the models stored in the variable models to predict the phase of system_A, an instance of the System class. The output will only be stored in the instance of the System class.
mllpa.getPhases(system_A, models)
Using the method instead of the function
The following example will use the model file new_model.lpm to predict the phase of system_A, an instance of the System class, but will call the method of the instance instead of the function. The output will be stored directly in the instance of the System class.
system_A.getPhases("./new_model.lpm")
Related tutorials
The following tutorial(s) detail further the use of the getPhases() function through the .getPhases() method of the system class: