def peakmem_noneq_spectrum(self):
opt = self.test_options
sf = SpectrumFactory(
**{
k: opt[k]
for k in [
"wavenum_min",
"wavenum_max",
"molecule",
"isotope",
"wstep",
"cutoff",
"verbose",
"chunksize",
]
}
)
sf.load_databank(
path=opt["path"],
format=opt["dbformat"],
parfuncfmt="hapi",
levelsfmt="radis",
)
assert len(sf.df0) == 1487308 # number of lines
sf.non_eq_spectrum(Ttrans=300, Tvib=1700, Trot=1550)
def time_noneq_spectrum(self):
# Note @ dev: can't use calc_spectrum directly because it cannot
# read a custom database
opt = self.test_options
sf = SpectrumFactory(
**{
k: opt[k]
for k in [
"wavenum_min",
"wavenum_max",
"molecule",
"isotope",
"wstep",
"cutoff",
"verbose",
"chunksize",
]
}
)
sf.load_databank(
path=opt["path"],
format=opt["dbformat"],
parfuncfmt="hapi",
levelsfmt="radis",
)
assert len(sf.df0) == 1487308 # number of lines
sf.non_eq_spectrum(Ttrans=300, Tvib=1700, Trot=1550)
def run_example():
setup_test_line_databases(
verbose=True) # add HITEMP-CO2-HAMIL-TEST in ~/.radis if not there
sf = SpectrumFactory(
wavenum_min=2283.7,
wavenum_max=2285.1,
wstep=0.001,
cutoff=1e-30,
path_length=0.1,
mole_fraction=400e-6,
isotope=[1],
db_use_cached=True, # important to test CAche file here
verbose=2,
)
sf.warnings["MissingSelfBroadeningWarning"] = "ignore"
sf.load_databank("HITEMP-CO2-HAMIL-TEST")
# Now generate vibrational energies for a 2-T model
# ... Note that this is arbitrary. Lookup Pannier & Dubuet 2020 for more.
levels = sf.parsum_calc["CO2"][1]["X"].df
levels["Evib"] = levels.Evib1 + levels.Evib2 + levels.Evib3
# Calculate populations using the non-equilibrium module:
# This will crash the first time because the Levels Database is just a fragment and does not include all levels.
try:
sf.non_eq_spectrum(300, 300)
except AssertionError: # expected
sf.df0.dropna(inplace=True)
getTestFile("HITEMP-CO2-HAMIL-TEST")
s = sf.non_eq_spectrum(300, 300)
s.plot()
def run_example():
from radis.test.utils import (
define_Evib_as_sum_of_Evibi,
discard_lines_with_na_levels,
)
setup_test_line_databases(
verbose=True) # add HITEMP-CO2-HAMIL-TEST in ~/.radis if not there
sf = SpectrumFactory(
wavenum_min=2283.7,
wavenum_max=2285.1,
wstep=0.001,
cutoff=1e-30,
path_length=0.1,
mole_fraction=400e-6,
isotope=[1],
verbose=2,
)
sf.warnings["MissingSelfBroadeningWarning"] = "ignore"
sf.load_databank(
"HITEMP-CO2-HAMIL-TEST",
db_use_cached=True, # important to test CAche file here
)
# Now generate vibrational energies for a 2-T model
levels = sf.parsum_calc["CO2"][1]["X"].df
define_Evib_as_sum_of_Evibi(levels)
discard_lines_with_na_levels(sf)
# Calculate populations using the non-equilibrium module:
# This will crash the first time because the Levels Database is just a fragment and does not include all levels.
try:
sf.non_eq_spectrum(300, 300)
except AssertionError: # expected
sf.df0.dropna(inplace=True)
s = sf.non_eq_spectrum(300, 300)
s.plot()
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
from radis.test.utils import setup_test_line_databases
if __name__ == "__main__":
# %% Generate carbon monoxide files
from radis import SpectrumFactory
setup_test_line_databases() # add HITRAN-CO-TEST in ~/.radis if not there
Tgas = 1500
sf = SpectrumFactory(
wavelength_min=4400,
wavelength_max=4800,
mole_fraction=0.01,
# path_length=0.1,
cutoff=1e-25,
wstep=0.005,
isotope=[1],
db_use_cached=True,
self_absorption=True,
verbose=False,
)
sf.load_databank("HITRAN-CO-TEST")
s1 = sf.non_eq_spectrum(Tgas, Tgas, path_length=0.01)
s1.store("CO_Tgas1500K_mole_fraction0.01.spec", compress=True)
s2 = sf.non_eq_spectrum(Tgas, Tgas, path_length=0.01, mole_fraction=0.5)
s2.store("CO_Tgas1500K_mole_fraction0.5.spec", compress=True)
def test_validation_vs_specair(rtol=1e-2,
verbose=True,
plot=False,
*args,
**kwargs):
''' Test RADIS output on CO IR bands against SPECAIR
Test is only performed on integrals of absorption coefficient
RADIS doesnt actually match Specair exactly, but this is due to line intensity
differences (Specair has no rovibrational specific intensities) rather than
differences in populations calculations, as evidenced by the partition functions
comparison in the RADIS presentation article.
'''
setup_test_line_databases() # add HITRAN-CO-TEST in ~/.radis if not there
# %% Specair calculation
# -----------
specair_300_300 = load_spec(getValidationCase(
join('test_validation_vs_specair_noneqCO_data',
'specair_CO_IR_Tvib300_Trot300.spec')),
binary=True)
specair_300_2000 = load_spec(getValidationCase(
join('test_validation_vs_specair_noneqCO_data',
'specair_CO_IR_Tvib300_Trot2000.spec')),
binary=True)
specair_2000_300 = load_spec(getValidationCase(
join('test_validation_vs_specair_noneqCO_data',
'specair_CO_IR_Tvib2000_Trot300.spec')),
binary=True)
article_version = False # just for the article
# %% Compare with RADIS
# ----------
wstep = 0.002
pl = SpectrumFactory(
wavelength_min=4400,
wavelength_max=4900,
mole_fraction=1,
pressure=0.01, # bar
path_length=1, # we dont care for abscoeff anyway
parallel=False,
cutoff=1e-30,
wstep=wstep,
isotope=1, # '1,2,3',
medium='vacuum') # 0.2)
pl.warnings['MissingSelfBroadeningWarning'] = 'ignore'
if article_version:
pl.load_databank('HITEMP-CO-DUNHAM')
else:
pl.load_databank('HITRAN-CO-TEST')
# Available on all systems, convenient for fast testing, but you
# will be missing some small lines for T ~ 2000 K .
print(
'Using HITRAN: small lines will be missing at T ~ 2000K. Use HITEMP if you want them'
)
s_300_300 = pl.eq_spectrum(300, name='RADIS')
s_2000_300 = pl.non_eq_spectrum(Tvib=2000,
Trot=300,
Ttrans=300,
name='RADIS')
s_300_2000 = pl.non_eq_spectrum(Tvib=300,
Trot=2000,
Ttrans=2000,
name='RADIS')
# %% Test
# Compare integrals
b1 = np.isclose(specair_300_300.get_integral('abscoeff'),
s_300_300.get_integral('abscoeff'),
rtol=rtol)
b1 *= np.isclose(specair_2000_300.get_integral('abscoeff'),
s_2000_300.get_integral('abscoeff'),
rtol=rtol)
b1 *= np.isclose(specair_300_2000.get_integral('abscoeff'),
s_300_2000.get_integral('abscoeff'),
rtol=rtol)
# Compare partition functions to hardcoded values
b2 = np.isclose(s_2000_300.lines.Q, 139, atol=1) # Specair: 139
b2 *= np.isclose(s_300_2000.lines.Q, 727, atol=1) # Specair: 727
if verbose:
printm(
'>>> comparing RADIS vs SPECAIR on CO: integrals of abscoeff is are close'
+ ' to within {0:.1f}%: {1} ({2:.1f}%, {3:.1f}%, {4:.1f}%)'.format(
rtol * 100,
bool(b1),
abs(
specair_300_300.get_integral('abscoeff') /
s_300_300.get_integral('abscoeff') - 1) * 100,
abs(
specair_2000_300.get_integral('abscoeff') /
s_2000_300.get_integral('abscoeff') - 1) * 100,
abs(
specair_300_2000.get_integral('abscoeff') /
s_300_2000.get_integral('abscoeff') - 1) * 100,
))
printm('>>> comparing RADIS vs SPECAIR on CO: partition functions ' +
'are equal to round error: {0}'.format(bool(b2)))
if plot:
plot_diff(
specair_300_300,
s_300_300,
title=r'T$_\mathregular{vib}$ 300 K, T$_\mathregular{rot}$ 300 K',
diff_window=int(
0.02 // wstep
), # compensate for small shifts in both codes. we're comparing intensities here.
lw_multiplier=1, #0.75,
wunit='nm_vac',
plot_medium=True,
)
plt.xlim((4500, 4900))
if article_version:
plt.savefig(
'out/test_validation_vs_specair_noneqCO_Tvib300_Trot300.png')
plt.savefig(
'out/test_validation_vs_specair_noneqCO_Tvib300_Trot300.pdf')
plot_diff(
specair_2000_300,
s_2000_300,
title=r'T$_\mathregular{vib}$ 2000 K, T$_\mathregular{rot}$ 300 K',
diff_window=int(
0.02 // wstep
), # compensate for small shifts in both codes. we're comparing intensities here.
lw_multiplier=1, #0.75,
wunit='nm_vac',
plot_medium=True,
)
plt.xlim((4500, 4900))
if article_version:
plt.savefig(
'out/test_validation_vs_specair_noneqCO_Tvib2000_Trot300.png')
plt.savefig(
'out/test_validation_vs_specair_noneqCO_Tvib2000_Trot300.pdf')
plot_diff(
specair_300_2000,
s_300_2000,
title=r'T$_\mathregular{vib}$ 300 K, T$_\mathregular{rot}$ 2000 K',
diff_window=int(
0.02 // wstep
), # compensate for small shifts in both codes. we're comparing intensities here.
lw_multiplier=1, #0.75,
wunit='nm_vac',
plot_medium=True,
)
plt.xlim((4500, 4900))
if article_version:
plt.savefig(
'out/test_validation_vs_specair_noneqCO_Tvib300_Trot2000.png')
plt.savefig(
'out/test_validation_vs_specair_noneqCO_Tvib300_Trot2000.pdf')
return bool(b1 * b2)
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)
sf = SpectrumFactory(
wavelength_min=4000,
wavelength_max=5000, # cm-1
wstep=0.01,
isotope='1',
verbose=3,
chunksize='DLM',
)
sf.load_databank('HITEMP-CO2') # link to my CO2 HITEMP database files
s_forebody = sf.eq_spectrum(Tgas=4000,
pressure=1,
mole_fraction=0.027,
path_length=1)
s_freeflow = sf.non_eq_spectrum(Trot=1690,
pressure=0.017,
Tvib=2200,
mole_fraction=0.606,
path_length=3)
# Calcule CO
sfco = SpectrumFactory(
wavelength_min=4000,
wavelength_max=5000, # cm-1
wstep=0.01,
isotope='1',
verbose=3,
)
sfco.load_databank('HITEMP-CO') # link to my CO HITEMP database files
s_co = sfco.non_eq_spectrum( # non_eq_spectrum because eq_spectrum requires partitions functions
# tabulated with TIPS which is limited to 3000 K
Tvib=4000,
