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