def test_broadening_methods_different_wstep(verbose=True, plot=False, *args, **kwargs):
'''
Test direct Voigt broadening vs convolution of Gaussian x Lorentzian
for different spectral grid resolution
'''
if plot: # Make sure matplotlib is interactive so that test are not stuck in pytest
plt.ion()
setup_test_line_databases() # add HITRAN-CO-TEST in ~/.radis if not there
# Conditions
T = 3000
p = 1
wmin = 2150 # cm-1
wmax = 2152 # cm-1
broadening_max_width = 10 # cm-1
for i, wstep in enumerate([0.01, 0.1, 0.5]):
# %% Calculate with RADIS
# ----------
sf = SpectrumFactory(
wavenum_min=wmin,
wavenum_max=wmax,
mole_fraction=1,
path_length=1, # doesnt change anything
wstep=wstep,
pressure=p,
broadening_max_width=broadening_max_width,
isotope='1',
verbose=False,
warnings={'MissingSelfBroadeningWarning':'ignore',
'NegativeEnergiesWarning':'ignore',
'HighTemperatureWarning':'ignore',
'GaussianBroadeningWarning':'ignore'}
) # 0.2)
sf.load_databank('HITRAN-CO-TEST')
# s = pl.non_eq_spectrum(Tvib=T, Trot=T, Ttrans=T)
sf._broadening_method = 'voigt'
s_voigt = sf.eq_spectrum(Tgas=T, name='direct')
sf._broadening_method = 'convolve'
s_convolve = sf.eq_spectrum(Tgas=T, name='convolve')
res = get_residual(s_voigt, s_convolve, 'abscoeff')
if verbose:
print('Residual:', res)
# plot the last one
if plot:
plot_diff(s_voigt, s_convolve, 'abscoeff', nfig='test_voigt_broadening_methods'+str(i),
title='P {0} bar, T {1} K, wstep {2} cm-1'.format(p, T, wstep))
assert res < 2e-4
def test_broadening_DLM_FT(verbose=True, plot=False, *args, **kwargs):
"""
Test use of DLM with and without Fourier Transform
Ensures that results are the same, and compare calculation times.
"""
if plot: # Make sure matplotlib is interactive so that test are not stuck in pytest
plt.ion()
setup_test_line_databases() # add HITRAN-CO-TEST in ~/.radis if not there
# Conditions
T = 3000
p = 1
wstep = 0.002
wmin = 2000 # cm-1
wmax = 2300 # cm-1
broadening_max_width = 10 # cm-1
# %% Calculate with RADIS
# ----------
sf = SpectrumFactory(
wavenum_min=wmin,
wavenum_max=wmax,
mole_fraction=1,
path_length=1, # doesnt change anything
wstep=wstep,
pressure=p,
broadening_max_width=broadening_max_width,
isotope="1",
verbose=verbose,
chunksize="DLM",
warnings={
"MissingSelfBroadeningWarning": "ignore",
"NegativeEnergiesWarning": "ignore",
"HighTemperatureWarning": "ignore",
"GaussianBroadeningWarning": "ignore",
},
) # 0.2)
sf.load_databank("HITRAN-CO-TEST")
# DLM, real space
if verbose:
print("\nConvolve version \n")
sf._broadening_method = "convolve"
s_dlm = sf.eq_spectrum(Tgas=T)
s_dlm.name = "DLM ({0:.2f}s)".format(s_dlm.conditions["calculation_time"])
# DLM , with Fourier
if verbose:
print("\nFFT version \n")
sf.params.broadening_method = "fft"
s_dlm_fft = sf.eq_spectrum(Tgas=T)
s_dlm_fft.name = "DLM FFT ({0:.2f}s)".format(
s_dlm_fft.conditions["calculation_time"])
# Compare
res = get_residual(s_dlm, s_dlm_fft, "abscoeff")
if verbose:
print("Residual:", res)
# plot
if plot:
plot_diff(s_dlm, s_dlm_fft, "abscoeff")
plt.legend()
assert res < 5e-6
def test_broadening_DLM(verbose=True, plot=False, *args, **kwargs):
"""
Test use of lineshape template for broadening calculation.
Ensures that results are the same with and without DLM.
"""
if plot: # Make sure matplotlib is interactive so that test are not stuck in pytest
plt.ion()
setup_test_line_databases() # add HITRAN-CO-TEST in ~/.radis if not there
# Conditions
T = 3000
p = 1
wstep = 0.002
wmin = 2150 # cm-1
wmax = 2152 # cm-1
broadening_max_width = 10 # cm-1
# %% Calculate with RADIS
# ----------
sf = SpectrumFactory(
wavenum_min=wmin,
wavenum_max=wmax,
mole_fraction=1,
path_length=1, # doesnt change anything
wstep=wstep,
pressure=p,
broadening_max_width=broadening_max_width,
isotope="1",
verbose=False,
warnings={
"MissingSelfBroadeningWarning": "ignore",
"NegativeEnergiesWarning": "ignore",
"HighTemperatureWarning": "ignore",
"GaussianBroadeningWarning": "ignore",
},
) # 0.2)
sf.load_databank("HITRAN-CO-TEST")
# Reference: calculate without DLM
assert sf.misc["chunksize"] is None
s_ref = sf.eq_spectrum(Tgas=T)
s_ref.name = "Reference ({0:.2f}s)".format(
s_ref.conditions["calculation_time"])
# DLM:
sf.misc["chunksize"] = "DLM"
sf._broadening_method = "convolve"
s_dlm = sf.eq_spectrum(Tgas=T)
s_dlm.name = "DLM ({0:.2f}s)".format(s_dlm.conditions["calculation_time"])
# DLM Voigt with Whiting approximation:
sf._broadening_method = "voigt"
s_dlm_voigt = sf.eq_spectrum(Tgas=T)
s_dlm_voigt.name = "DLM Whiting ({0:.2f}s)".format(
s_dlm_voigt.conditions["calculation_time"])
# Compare
res = get_residual(s_ref, s_dlm, "abscoeff")
res_voigt = get_residual(s_dlm, s_dlm_voigt, "abscoeff")
if verbose:
print("Residual:", res)
# plot the last one
if plot:
plot_diff(s_ref, s_dlm, "abscoeff")
plt.legend()
plot_diff(s_dlm, s_dlm_voigt, "abscoeff")
assert res < 1.2e-5
assert res_voigt < 1e-5
def test_broadening_methods_different_conditions(verbose=True,
plot=False,
*args,
**kwargs):
"""
Test direct Voigt broadening vs convolution of Gaussian x Lorentzian
for different spectral grid resolution
Notes
-----
Reference broadening calculated manually with the HWHM formula of
`HITRAN.org <https://hitran.org/docs/definitions-and-units/>`_
"""
if plot: # Make sure matplotlib is interactive so that test are not stuck in pytest
plt.ion()
setup_test_line_databases() # add HITRAN-CO-TEST in ~/.radis if not there
# Conditions
wstep = 0.005
wmin = 2150.4 # cm-1
wmax = 2151.4 # cm-1
broadening_max_width = 2 # cm-1
for (T, p, fwhm_lorentz, fwhm_gauss) in [
# K, bar, expected FWHM for Lotentz, gauss (cm-1)
(3000, 1, 0.02849411, 0.01594728),
(300, 1, 0.16023415, 0.00504297),
(3000, 0.01, 0.00028494, 0.01594728),
]:
# %% Calculate with RADIS
# ----------
sf = SpectrumFactory(
wavenum_min=wmin,
wavenum_max=wmax,
mole_fraction=1,
path_length=1, # doesnt change anything
wstep=wstep,
pressure=p,
broadening_max_width=broadening_max_width,
isotope="1",
verbose=False,
warnings={
"MissingSelfBroadeningWarning": "ignore",
"NegativeEnergiesWarning": "ignore",
"HighTemperatureWarning": "ignore",
"OutOfRangeLinesWarning": "ignore",
"GaussianBroadeningWarning": "ignore",
"CollisionalBroadeningWarning": "ignore",
},
)
sf.load_databank("HITRAN-CO-TEST")
# Manually filter line database, keep one line only:
sf.df0.drop(sf.df0[sf.df0.vu != 1].index, inplace=True)
assert isclose(sf.df0.wav, 2150.856008)
# Calculate spectra (different broadening methods)
sf._broadening_method = "voigt"
s_voigt = sf.eq_spectrum(Tgas=T, name="direct")
# assert broadening FWHM are correct
assert isclose(2 * float(sf.df1.hwhm_gauss), fwhm_gauss)
assert isclose(2 * float(sf.df1.hwhm_lorentz), fwhm_lorentz)
sf._broadening_method = "convolve"
s_convolve = sf.eq_spectrum(Tgas=T, name="convolve")
# assert broadening FWHM are correct
assert isclose(2 * float(sf.df1.hwhm_gauss), fwhm_gauss)
assert isclose(2 * float(sf.df1.hwhm_lorentz), fwhm_lorentz)
res = get_residual(s_voigt, s_convolve, "abscoeff")
if verbose:
print(
"{0} K, {1} bar: FWHM lorentz = {2:.3f} cm-1, FWHM gauss = {3:.3f} cm-1"
.format(T, p, 2 * float(sf.df1.hwhm_lorentz),
2 * float(sf.df1.hwhm_gauss)))
if plot:
plot_diff(
s_voigt,
s_convolve,
"abscoeff",
title=
r"T {0} K, p {1} bar: w$_\mathrm{{L}}$ {2:.3f}, w$_\mathrm{{G}}$ {3:.3f} cm$^{{-1}}$"
.format(T, p, 2 * float(sf.df1.hwhm_lorentz),
float(sf.df1.hwhm_gauss)),
)
# assert all broadening methods match
assert res < 2e-4
