process_param_fit_inputs

despasito.input_output.read_input.process_param_fit_inputs

process_param_fit_inputs(thermo_dict)[source]

Process parameter fitting information.

Parameters:

thermo_dict (dict) – Dictionary of instructions for thermodynamic calculations or parameter fitting. This dictionary is directly from the input file.

  • 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 of contains the name of the parameter being fit (e.g. epsilon). See EOS documentation for limitations on 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 a parameter from fit_parameter_names, represented by the asterisk. See input file instructions for more information. - parameters_guess (list[float]), Optional - Initial guess in parameters being fit. Should be the same length at fit_parameter_names and contain a reasonable guess for each parameter. If this is not provided, a guess is made based on the type of parameter from the Eos object.

  • name (dict) - Dictionary representing a data set that the parameters are

fit to. Each dictionary is added to the exp_data dictionary before being passed to the fitting algorithm. Each name is used as the key in exp_data. name is an arbitrary string used to identify the data set and used later in reporting objective function values during the fitting process. See data type objects for more details.

  • file (str) - File of experimental data

  • data_class_type (str) - One of the supported data type objects to fit

parameters - calculation_type (str) - One of the supported thermo calculation types that would be associated with the chosen data_class_type

Returns:

new_thermo_dict – Dictionary of instructions for thermodynamic calculations or parameter fitting. This dictionary is reformatted and includes imported data. Dictionary values below are altered before being passed on, all other key and value sets are blindly passed.

  • 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 of contains the name of the parameter being fit (e.g. epsilon). See EOS documentation for restrictions on 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). - parameters_guess (list[float]), Optional - Initial guess in parameter. If one is not provided, a guess is made based on the type of parameter from Eos object. - *_bounds (list[float]), Optional - This list contains the minimum and maximum of a parameter in fit_parameter_names, represented in place of the asterisk. See input file instructions for more information.

  • exp_data (dict) - This dictionary is made up of a dictionary for each data

set that the parameters are fit to. Each key is an arbitrary string used to identify the data set and used later in reporting objective function values during the fitting process. See data type objects for more details.

  • data_class_type (obj) - One of the supported data type objects to fit

parameters

Return type:

dict