def cost_function(fit_values, plot=None):
''' Return error on Spectrum s vs experimental spectrum '''
s = generate_spectrum(fit_values)
# Delete unecessary variables (for a faster resampling)
for var in [k for k in s._q.keys() if k not in [fit_variable, 'wavespace']]:
del s._q[var]
if plot is not None:
plt.figure(plot).clear()
plot_diff(s_exp, s, var=fit_variable, nfig=plot, title=print_fit_values(fit_values))
s.resample(w_exp, energy_threshold=2e-2)
return get_residual(s, s_exp, fit_variable, ignore_nan=True, norm='L2')
def test_klarenaar_validation_case(verbose=True,
plot=False,
warnings=True,
*args,
**kwargs):
""" Reproduce the Klarenaar 2018 validation case, as given in the
[RADIS-2018]_ article.
References
----------
Klarenaar et al, "Time evolution of vibrational temperatures in a CO 2 glow
discharge measured with infrared absorption spectroscopy", doi 10.1088/1361-6595/aa902e,
and the references there in.
"""
setup_test_line_databases()
# %% Data from Dang, adapted by Klarenaar
s_exp = Spectrum.from_txt(
getValidationCase(
join(
"test_CO2_3Tvib_vs_klarenaar_data",
"klarenaar_2017_digitized_data.csv",
)),
"transmittance_noslit",
waveunit="cm-1",
unit="I/I0",
delimiter=",",
name="Klarenaar 2017",
)
# %% Calculate Klarenaar test case conditions
sf = SpectrumFactory(
2284.2,
2284.6,
wstep=0.001, # cm-1
pressure=20 * 1e-3, # bar
db_use_cached=True,
cutoff=1e-25,
molecule="CO2",
isotope="1,2",
path_length=10, # cm-1
# warning! 10% in mass fraction -> less in mole fraction
mole_fraction=0.1 * 28.97 / 44.07,
broadening_max_width=1, # cm-1
medium="vacuum",
export_populations="vib",
)
sf.warnings["MissingSelfBroadeningWarning"] = "ignore"
# sf.load_databank('HITEMP-CO2-DUNHAM')
sf.load_databank("HITEMP-CO2-TEST")
# Calculate with Klarenaar fitted values
T12 = 517
T3 = 2641
Trot = 491
s = sf.non_eq_spectrum((T12, T12, T3),
Trot,
Ttrans=Trot,
vib_distribution="treanor",
name="RADIS")
if plot:
plot_diff(s, s_exp, "transmittance_noslit")
# plt.savefig('test_CO2_3Tvib_vs_klarenaar.png')
assert get_residual(s, s_exp, "transmittance_noslit",
ignore_nan=True) < 0.003
return True
def test_direct_overpopulation_vs_recombined_bands(verbose=True,
plot=False,
warnings=True,
rtol=0.05,
*args,
**kwargs):
""" Compare a non-equilibrium spectrum calculated directly with overpopulations,
or by recombining pre-calculated vibrational bands.
The later allows for almost instantaneous changes of the overpopulation factors,
(mostly useful in fitting algorithms), but is only valid for optically thin emission spectra
Expected output:
when x_CO2 = 1e-3, radiance in both cases match
when x_CO2 = 1, they dont
"""
# Notes
# -----
#
# On the old NeQ package the test used [HITEMP-2010]_
#
# Starting from RADIS 1.0.1, the test is run on [HITRAN-2016]_, which
# is not valid for these temperatures but can be more conveniently
# downloaded automatically and thus executed everytime with [Travis]_
#
# Note: only with iso1 at the moment
if plot: # Make sure matplotlib is interactive so that test are not stuck in pytest
plt.ion()
try:
# Generate factory
iso = 1
sf = SpectrumFactory(
wavelength_min=4220,
wavelength_max=4280,
mole_fraction=1e-3,
path_length=10,
cutoff=1e-25,
molecule="CO2",
isotope=iso,
db_use_cached=True,
wstep=0.01,
broadening_max_width=5,
medium="air",
verbose=verbose,
)
sf.warnings["MissingSelfBroadeningWarning"] = "ignore"
sf.warnings["NegativeEnergiesWarning"] = "ignore"
sf.load_databank("CDSD-HITEMP-PCN")
# sf.fetch_databank() # uses HITRAN: not really valid at this temperature, but runs on all machines without install
# Generate bands to recombine
parfunc = sf.parsum_calc["CO2"][iso]["X"]
Tref = 1500
# , return_lines=False)
s_bands = sf.non_eq_bands(Tvib=Tref, Trot=Tref)
lvlist = LevelsList(parfunc, s_bands, sf.params.levelsfmt)
# Compare ab initio and recombined from bands at M = 1e-3
s_recombined = lvlist.non_eq_spectrum(Tvib=Tref,
Trot=Tref,
overpopulation={"(4,1,3)": 3})
sref = sf.non_eq_spectrum(Tvib=Tref,
Trot=Tref,
overpopulation={"(4,1,3)": 1})
if verbose:
printm(
"Testing x_CO2 = 1e-3: ab initio ~ recombined bands (<{0:.1f}%):\t"
.format(rtol * 100))
if plot:
plot_diff(
sref,
s_recombined,
var="radiance_noslit",
label1="ab initio",
label2="recombined bands",
title="x_CO2 = 1e-3",
)
assert np.allclose(s_recombined.get_radiance_noslit(),
sref.get_radiance_noslit(),
rtol=rtol)
# Rescale and try again for x_CO2 = 1
s_recombined.rescale_mole_fraction(1)
sref.rescale_mole_fraction(1)
if plot:
plot_diff(
sref,
s_recombined,
var="radiance_noslit",
label1="ab initio",
label2="recombined bands",
title="x_CO2 = 1",
)
if verbose:
printm(
"Testing x_CO2 = 1: ab initio ~ recombined bands (<{0:.1f}%):\t{1}"
.format(
rtol * 100,
np.allclose(
s_recombined.get_radiance_noslit(),
sref.get_radiance_noslit(),
rtol=rtol,
),
))
with pytest.raises(AssertionError):
assert np.allclose(
s_recombined.get_radiance_noslit(),
sref.get_radiance_noslit(),
rtol=rtol,
)
return True
except DatabankNotFound as err:
assert IgnoreMissingDatabase(err, __file__, warnings)
def test_klarenaar_validation_case(verbose=True, plot=False, warnings=True,
*args, **kwargs):
''' Reproduce the Klarenaar 2018 validation case, as given in the
[RADIS-2018]_ article.
References
----------
Klarenaar et al, "Time evolution of vibrational temperatures in a CO 2 glow
discharge measured with infrared absorption spectroscopy", doi 10.1088/1361-6595/aa902e,
and the references there in.
'''
setup_test_line_databases()
try:
# %% Data from Dang, adapted by Klarenaar
s_exp = Spectrum.from_txt(getValidationCase(join('test_CO2_3Tvib_vs_klarenaar_data',
'klarenaar_2017_digitized_data.csv')),
'transmittance_noslit', waveunit='cm-1', unit='I/I0',
delimiter=',',
name='Klarenaar 2017')
# %% Calculate Klarenaar test case conditions
sf = SpectrumFactory(2284.2, 2284.6,
wstep=0.001, # cm-1
pressure=20*1e-3, # bar
db_use_cached=True,
cutoff=1e-25,
molecule='CO2',
isotope='1,2',
path_length=10, # cm-1
# warning! 10% in mass fraction -> less in mole fraction
mole_fraction=0.1*28.97/44.07,
broadening_max_width=1, # cm-1
medium='vacuum',
export_populations='vib',
)
sf.warnings['MissingSelfBroadeningWarning'] = 'ignore'
# sf.load_databank('HITEMP-CO2-DUNHAM')
sf.load_databank('HITEMP-CO2-TEST')
# Calculate with Klarenaar fitted values
T12 = 517
T3 = 2641
Trot = 491
s = sf.non_eq_spectrum((T12, T12, T3), Trot, Ttrans=Trot,
vib_distribution='treanor',
name='RADIS')
if plot:
plot_diff(s, s_exp, 'transmittance_noslit')
# plt.savefig('test_CO2_3Tvib_vs_klarenaar.png')
assert get_residual(s, s_exp, 'transmittance_noslit', ignore_nan=True) < 0.003
return True
except DatabankNotFound as err:
assert IgnoreMissingDatabase(err, __file__, warnings)