initial_guess

despasito.parameter_fitting.fit_functions.initial_guess

initial_guess(optimization_parameters, Eos)[source]

Extract initial guess in fit parameters from Eos object.

Parameters:

  • optimization_parameters (dict) – Parameters used in global optimization 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).

  • Eos (obj) – Equation of state object that writes pressure, max density, fugacity coefficient, updates parameters, and evaluates objective functions. For parameter fitting algorithm See equation of state documentation for more details.

Returns:

parameters_guess – An array of initial guesses for parameters to be optimized throughout the process.

Return type:

numpy.ndarray,