import cantera as ct import pandas as pd class REEGEMParamFit: """Takes in experimental data Returns parameters for GEM :param exp_csv_file: (str) csv file containing experimental data :param param_xml_file: (str) xml file with parameters for equilibrium calc :param x_guess: (float) guess for multiplier variable :param h_guess: (float) initial guess standard enthalpy (J/kmol) :param phase_names: (list) names of phases in xml file """ def __init__(self, exp_csv_file, param_xml_file, x_guess=1, h_guess=-4856609.0E3, phase_names=['HCl_electrolyte', 'PC88A_liquid'] ): self.x_guess = x_guess self.h_guess = h_guess exp_df = pd.read_csv(exp_csv_file) phases = ct.import_phases(param_xml_file, phase_names)