53 lines
1.9 KiB
Python
53 lines
1.9 KiB
Python
import gaspype as gp
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import numpy as np
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# import pytest
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import cantera as ct
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from gaspype.typing import NDFloat
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def test_equilibrium_cantera():
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# Compare equilibrium calculations to Cantera results
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# gp.set_solver('system of equations')
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# gp.set_solver('gibs minimization')
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# fs = gp.fluid_system(['CH4', 'C2H6', 'C3H8', 'H2O', 'H2', 'CO2', 'CO', 'O2'])
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fs = gp.fluid_system(['CH4', 'H2O', 'H2', 'CO2', 'CO', 'O2'])
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# fs = gp.fluid_system([s for s in flow1.species_names if s in gps])
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composition = gp.fluid({'H2': 1}, fs) +\
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gp.fluid({'CH4': 1}, fs) * np.linspace(0, 0.05, 30) +\
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gp.fluid({'O2': 1}, fs) * np.linspace(0, 0.5, 30)[:, None]
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t = 1495 + 273.15 # K
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p = 1e5 # Pa
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fl = gp.equilibrium(composition, t, p)
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data = fl.get_x()
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gp_result_array = np.reshape(data, (data.shape[0] * data.shape[1], data.shape[2]))
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flow1 = ct.Solution('gri30.yaml') # type: ignore
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ct_results = []
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comp = (composition.array_fractions[i, j] for i in range(composition.shape[0]) for j in range(composition.shape[1]))
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for c in comp:
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comp_dict = {s: v for s, v in zip(fs.species, c)}
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flow1.TP = t, p
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flow1.X = comp_dict
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flow1.equilibrate('TP') # type: ignore
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indeces = [i for flsn in fs.active_species for i, sn in enumerate(flow1.species_names) if flsn == sn] # type: ignore
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ct_results.append(flow1.X[indeces]) # type: ignore
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#if flow1.X[indeces][0] > 0.01:
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# print(flow1.X[indeces])
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ct_result_array = np.stack(ct_results, dtype=NDFloat) # type: ignore
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deviations = np.abs(gp_result_array - ct_result_array)
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for dev, gp_comp_result, ct_comp_result in zip(deviations, gp_result_array, ct_result_array):
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print(f"Composition: {gp_comp_result} / {ct_comp_result}")
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assert np.all(dev < 0.04), f"Deviateion: {dev}"
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assert np.mean(deviations) < 2e-4
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