Optimizers.optimizer module

Description

This module defines the ParaMol.Optimizers.optimizer.Optimizer class, which is the main Optimizer class.

class ParaMol.Optimizers.optimizer.Optimizer(method, settings, create_optimizer=True)

Bases: object

ParaMol wrapper of the optimization methods.

Notes

This class is a wrapper for the currently implemented optimization methods, viz. “scipy”, “monte_carlo”, “simulated_annealing” and “gradient_descent”. It creates the optimizer when called if create_optimizer is set to True.

Parameters

• settings (dict) – Dictionary containing the optimizer settings.

• method (str) – Name of the optimizer to be created. Available optimizers are “monte_carlo”, “scipy”, “simulated_annealing”, “gradient_descent” and “bayesian” (still being developed, not recommended).

• create_optimizer (bool) – Flag that determines whether or not an instance of the available optimizers is created.

Variables

• method_name (str) – Name of the created optimizer.

• settings (dict) – Dictionary containing the optimizer settings.

_create_optimizer(method, settings)

Method that creates an instance of a chosen optimizer.

Parameters

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

• method (str) – Name of the optimizer to be created. Available optimizers are “monte_carlo”, “scipy”, “simulated_annealing”, “gradient_descent” and “bayesian” (still being developed, not recommended).

Returns

optimizer (any optimizer defined in the subpackage ParaMol.Optimizers) – Instance of the created optimizer.

optimizers = ['scipy', 'monte_carlo', 'simulated_annealing', 'gradient_descent', 'bayesian']

run_optimization(f, parameters_values, constraints=None)

Method to run the parameter’s optimization per se.

Parameters

• f (callable) – Reference to the objective function method.

• parameters_values (list) – 1D list containing the values of the parameters that will be optimized.

• constraints (list of constraints) – Constraints to be applied during the optimization.

Returns

pameters_values (list) – List containing the optimized parameter values