Data

despasito.parameter_fitting.data_classes.TLVE.Data

class Data(data_dict)[source]

Object for Temperature dependent VLE data.

This object is initiated in fit() with the keyword, exp_data[*]["data_class_type"]="TLVE".

This data could be evaluated with bubble_pressure() or dew_pressure(). Most entries in the exp. dictionary are converted to attributes.

Parameters:

data_dict (dict) – Dictionary of exp data of TLVE temperature dependent liquid vapor equilibria

  • calculation_type (str) - Optional, default=’bubble_pressure’, However,

‘dew_pressure’ is also acceptable * MultiprocessingObject (obj) - Optional, Initiated MultiprocessingJob * eos_obj (obj) - Equation of state object * T (list) - List of temperature values for calculation * P (list) - [Pa] List of pressure values for evaluation * xi(yi) (list) - List of liquid (or vapor) mole fractions used in bubble_pressure (or dew_pressure) calculation. * weights (dict) - A dictionary where each key is a system constraint (e.g. T or xi) which is also a header used in an optional exp. data file. The value associated with a header can be a list as long as the number of data points to multiply by the objective value associated with each point, or a float to multiply the objective value of this data set. * density_opts (dict) - Optional, default={}, Dictionary of options used in calculating pressure vs. mole fraction curves. * kwargs for obj_function_form()

Variables:

  • name (str) – Data type, in this case TLVE

  • Eos (obj) – Equation of state object

  • obj_opts (dict) – Keywords to compute the objective function with obj_function_form().

  • npoints (int) – Number of sets of system conditions this object computes

  • result_keys (list) – Thermodynamic property names used in calculation of objective function. In in this case: [“Plist”, ‘xilist’] or [“Plist”, ‘yilist’]

  • thermodict (dict) –

    Dictionary of inputs needed for thermodynamic calculations

    • calculation_type (str) default=bubble_pressure or dew_pressure

    • density_opts (dict) default={“min_density_fraction”:(1.0 / 300000.0),

    ”density_increment”:10.0, “max_volume_increment”:1.0E-4}

  • weights (dict, Optional, default: {"some_property": 1.0 ...}) – Dictionary with keys corresponding to those in thermodict, with weighting factor or vector for each system property used in fitting

Data.objective()

Generate objective function value from this dataset

Data.update_parameters(fit_bead, ...)

Update a single parameter value during parameter fitting process.