Tasks.objective_function_plot module

Description

This module defines the ParaMol.Tasks.objective_function_plot.ObjectiveFunctionPlot class, which is a ParaMol task that plots the objective function.

class ParaMol.Tasks.objective_function_plot.ObjectiveFunctionPlot

Bases: ParaMol.Tasks.task.Task

ParaMol task that plots the objective function.

static _plot(x, y, z=None)

Method that plots the objective function.

Parameters

• x (list or np.array) – x points.

• y (list or np.array) – y points.

• z (list or np.array) – z points.

Returns

None

static _write_data(data)

Method that writes objective function plot data to a file.

Parameters

data (np.array) –

Returns

None

run_task(settings, systems, grid_1, grid_2=None, parameter_space=None, objective_function=None, interface=None, write_data=False, plot=True)

This method can be used to generate plots of the objective function.

Parameters

• settings (dict) – Dictionary containing global ParaMol settings.

• systems (list of ParaMol.System.system.ParaMolSystem) – List containing instances of ParaMol systems.

• grid_1 (list or np.array) – Array with values of parameter 1.

• grid_2 (list or np.array) – Array with values of parameter 2.

• parameter_space (ParaMol.Parameter_space.parameter_space.ParameterSpace) – Instance of parameter space. (default is None).

• objective_function (ParaMol.Objective_function.objective_function.ObjectiveFunction) – Instance of ` (default is None).

• interface (ParaMol.Utils.interface.ParaMolInterface) – ParaMol system instance.

• write_data (bool) – Flag that signal whether the data is going to be written to a file.

• plot (bool) – Flag that signal wheter to plot the data using matplotlib.

Returns

data (np.array) – Objective function plot data