def test_compare_torch_CO2(verbose=True,
plot=False,
save=False,
warnings=True,
use_cache=True,
*args,
**kwargs):
"""Reproduce the plasma torch experiment of Packan 2003 in in atmospheric air
Notes
-----
Thresholds parameters are reduced for a faster calculation time. For instance:
- broadening_max_width should be 50 rather than 20
- cutoff should be 1e-27 rather than 1e-25
- wstep should be 0.01 or even 0.008 rather than 0.1
Performance:
- neq==0.9.20: Finished test_compare_torch_CO2 in 758.640324s
- neq==0.9.21: Finished test_compare_torch_CO2 in 672s
- neq==0.9.21*: (with ParallelFactory) Finished test_compare_torch_CO2 in 298s
- neq==0.9.22: (Parallel + continuum) Finished in 65s
RADIS 0.9.9 == neq 0.9.24
- RADIS 0.9.26: Finished test_compare_torch_CO2 in 57s (DLM, no continuum)
Reference
--------
Packan et al 2003 "Measurement and Modeling of OH, NO, and CO Infrared Radiation
at 3400 K", JTHT
"""
if plot: # Make sure matplotlib is interactive so that test are not stuck in pytest
plt.ion()
t0 = time()
# %% Conditions
wlmin = 4100
wlmax = 4900
wmin = nm2cm(wlmax)
wmax = nm2cm(wlmin)
wstep = 0.1
# Load concentration profile
conds = pd.read_csv(
getValidationCase(
"test_compare_torch_CO2_data/test_compare_torch_CO2_conditions_JTHT2003.dat"
),
comment="#",
delim_whitespace=True,
)
slab_width = 0.05 # cm, WARNING. Hardcoded (look up the table)
# %% Calculate slabs
# CO2
sf = ParallelFactory(
wavenum_min=wmin,
wavenum_max=wmax,
mole_fraction=None,
path_length=None,
molecule="CO2",
isotope="1,2",
parallel=False,
wstep=wstep,
db_use_cached=use_cache,
export_lines=False, # saves some memory
export_populations=False, # saves some memory
cutoff=1e-25,
Nprocs=cpu_count() - 1, # warning with memory if too many procs
broadening_max_width=20,
# pseudo_continuum_threshold=0.01, # use pseudo-continuum, no DLM. Note : 56s on 20/08.
# optimization=None,
pseudo_continuum_threshold=
0, # use DLM, no pseudo-continuum. Note : 84s on 20/08
optimization="min-RMS",
verbose=False,
)
sf.warnings["MissingSelfBroadeningWarning"] = "ignore"
sf.warnings["NegativeEnergiesWarning"] = "ignore"
# # Init database: only if we want to save all spectra being calculated
# (discarded for the moment)
# if use_cache:
# sf.init_database('test_compare_torch_CO2_SpectrumDatabase_HITEMP_1e25',
# add_info=['Tgas'])
sf.init_databank("HITEMP-CO2-DUNHAM",
load_energies=False) # saves some memory
# sf.init_databank('CDSD-4000')
# CO
sfco = ParallelFactory(
wavenum_min=wmin,
wavenum_max=wmax,
mole_fraction=None,
path_length=None,
molecule="CO",
isotope="1,2",
parallel=False,
wstep=wstep,
db_use_cached=use_cache,
export_lines=False, # saves some memory
export_populations=False, # saves some memory
cutoff=1e-25,
Nprocs=cpu_count() - 1,
broadening_max_width=20,
optimization=None,
verbose=False,
)
sfco.warnings["MissingSelfBroadeningWarning"] = "ignore"
# Init database: only if we want to save all spectra being calculated
# (discarded for the moment)
# if use_cache:
# sfco.init_database(
# 'test_compare_torch_CO_SpectrumDatabase_HITEMP_1e25', add_info=['Tgas'])
sfco.init_databank("HITEMP-CO-DUNHAM")
# Calculate all slabs
# .. CO2 at equilibrium
slabsco2 = sf.eq_spectrum(list(conds.T_K),
mole_fraction=list(conds.CO2),
path_length=slab_width)
# .. CO at equilibrium, but with non_eq to calculate PartitionFunctions instead of using
# ... tabulated ones (which are limited to 3000 K in HAPI)
slabsco = sfco.non_eq_spectrum(
list(conds.T_K),
list(conds.T_K),
mole_fraction=list(conds.CO),
path_length=slab_width,
)
# Room absorption
with pytest.warns(
UserWarning
): # we expect a "using ParallelFactory for single case" warning
s0 = sf.eq_spectrum(Tgas=300, mole_fraction=330e-6, path_length=600)[0]
# Warning: This slab includes the CO2 emission from the 300 K air
# within the spectrometer. But experimentally it is substracted
# by there the chopper (this is corrected below)
# ... see RADIS Article for more details
# Add radiance for everyone if not calculated (ex: loaded from database)
for s in slabsco2 + slabsco + [s0]:
s.update()
# Merge CO + CO2 for each slab
slabstot = [MergeSlabs(s, sco) for (s, sco) in zip(slabsco2, slabsco)]
# %% Line-of-sight
# Solve ETR along line of sight
# --------
# two semi profile, + room absortion
line_of_sight = slabstot[1:][::-1] + slabstot + [s0]
stot = SerialSlabs(*line_of_sight)
# stot = SerialSlabs(*slabstot[1:][::-1], *slabstot, s0) # Python 3 syntax only
# Also calculate the contribution of pure CO
# ---------
s0tr = s0.copy() # transmittance only
s0tr.conditions["thermal_equilibrium"] = False
s0tr._q["radiance_noslit"] *= 0 # hack to remove CO2 emission
s0tr._q["emisscoeff"] *= 0 # hack to remove CO2 emission
line_of_sight = slabsco[1:][::-1] + slabsco + [s0tr]
sco = SerialSlabs(*line_of_sight)
# sco = SerialSlabs(*slabsco[1:][::-1], *slabsco, s0tr) # Python 3 syntax only
# Generate Slit
# ------
disp = 4 # dispersion conversion function (nm/mm)
s_in = 1 # entrance slit (mm)
s_out = 2.8 # exit slit (mm)
top = (s_out - s_in) * disp
base = (s_out + s_in) * disp
slit_function = (top, base) # (nm)
# Final plot unit
unit = "µW/cm2/sr"
norm_by = "max" # should be 'max' if unit ~ 'µW/cm2/sr',
# 'area' if unit ~ 'µW/cm2/sr/nm'
# Convolve with Slit
# -------
sco.apply_slit(slit_function,
unit="nm",
norm_by=norm_by,
shape="trapezoidal")
stot.apply_slit(slit_function,
unit="nm",
norm_by=norm_by,
shape="trapezoidal")
# Remove emission from within the spectrometer (substracted
# by the chopper experimentaly)
# -------
s0spectro = s0.copy()
s0spectro.rescale_path_length(75 * 4) # spectrometer length
s0spectro.apply_slit(slit_function,
unit="nm",
norm_by=norm_by,
shape="trapezoidal")
_, I0spectro = s0spectro.get("radiance", Iunit=unit)
wtot, Itot = stot.get("radiance", Iunit=unit)
stot_corr = experimental_spectrum(
wtot,
Itot - I0spectro, # hack to remove
# emission from within
# spectrometer
Iunit=unit,
conditions={"medium": "air"},
)
# %% Compare with experiment data
# Plot experimental data
# ------
exp = pd.read_csv(
getValidationCase(
"test_compare_torch_CO2_data/test_compare_torch_CO2_spectrum_JTHT2003.dat"
),
skiprows=5,
delim_whitespace=True,
)
exp.w /= 10 # Angstrom to nm
exp = exp[(exp.w > wlmin) & (exp.w < wlmax)]
sexp = experimental_spectrum(exp.w,
exp.I,
Iunit="mW/cm2/sr",
conditions={"medium": "air"})
if plot:
sexp.plot("radiance",
wunit="nm",
Iunit=unit,
lw=2,
label="Packan 2003")
# Plot calculated
# ----------
stot.plot(
"radiance",
wunit="nm",
Iunit=unit,
nfig="same",
color="r",
ls="--",
label="All: CO$_2$+CO",
)
# Plot internal spectrometer emission
s0spectro.plot(
"radiance",
wunit="nm",
Iunit=unit,
nfig="same",
color="b",
label="CO$_2$ in Spectrometer",
)
stot_corr.plot(
"radiance",
wunit="nm",
Iunit=unit,
nfig="same",
color="r",
lw=2,
label="All-CO$_2$ in Spectro",
zorder=10,
)
sco.plot(
"radiance",
wunit="nm",
Iunit=unit,
nfig="same",
color="g",
ls="-",
label="CO",
)
plt.ylim((0, 9))
plt.legend(loc="upper right")
if save:
plt.savefig("test_compare_torch_CO2_brd20.png")
plt.savefig("test_compare_torch_CO2_brd20k.pdf")
assert get_residual(stot_corr, sexp, "radiance") < 0.02
if verbose:
print(("Finished test_compare_torch_CO2 in {0:.0f}s".format(time() -
t0)))
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_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)