consolidate_bounds

despasito.parameter_fitting.fit_functions.consolidate_bounds

consolidate_bounds(optimization_parameters)

Parse parameter bounds in the optimization_parameters dictionary.

The resulting bounds form a 2D numpy array with a length equal to the number of parameters being fit.

Parameters:

optimization_parameters (dict) – Parameters used in basin fitting algorithm

• fit_bead (str) - Name of bead whose parameters are being fit, should be in

bead list of bead_configuration - fit_parameter_names (list[str]) - This list contains the name of the parameter being fit (e.g. epsilon). See Eos object documentation for supported parameter names. Cross interaction parameter names should be composed of parameter name and the other bead type, separated by an underscore (e.g. epsilon_CO2). - *_bounds (list[float]), Optional - This list contains the minimum and maximum of the parameter from a parameter listed in fit_parameter_names, represented in place of the asterisk. See , Get Started Fitting Parameters, for more information.

Returns:

new_optimization_parameters – Parameters used in basin fitting algorithm

• fit_bead (str) - Name of bead whose parameters are being fit.

• fit_parameter_names (list[str]) - This list contains the name of the

parameter being fit (e.g. epsilon). See EOS documentation for supported parameter names. Cross interaction parameter names should be composed of parameter name and the other bead type, separated by an underscore (e.g. epsilon_CO2). - bounds (numpy.ndarray) - List of lists of length two, of length equal to fit_parameter_names. If no bounds were given then the default parameter boundaries are [0,1e+4], else bounds given as *_bounds in input dictionary are used.

Return type:

dict