def eq_bands(self,
Tgas,
mole_fraction=None,
path_length=None,
pressure=None,
levels='all',
drop_lines=True):
''' Return all vibrational bands as a list of spectra for a spectrum
calculated under equilibrium.
By default, drop_lines is set to True so line_survey cannot be done on
spectra. See drop_lines for more information
Parameters
----------
Tgas: float
Gas temperature (K)
mole_fraction: float
database species mole fraction. If None, Factory mole fraction is used.
path_length: float
slab size (cm). If None, Factory mole fraction is used.
pressure: float
pressure (bar). If None, the default Factory pressure is used.
Other Parameters
----------------
levels: ``'all'``, int, list of str
calculate only bands that feature certain levels. If ``'all'``, all
bands are returned. If N (int), return bands for the first N levels
(sorted by energy). If list of str, return for all levels in the list.
The remaining levels are also calculated and returned merged together
in the ``'others'`` key. Default ``'all'``
drop_lines: boolean
if False remove the line database from each bands. Helps save a lot
of space, but line survey cannot be performed anymore. Default ``True``.
Returns
-------
bands: list of :class:`~radis.spectrum.spectrum.Spectrum` objects
Use .get(something) to get something among ['radiance', 'radiance_noslit',
'absorbance', etc...]
Or directly .plot(something) to plot it
Notes
-----
Process:
- Calculate line strenghts correcting the CDSD reference one.
- Then call the main routine that sums over all lines
'''
try:
# update defaults
if path_length is not None:
self.input.path_length = path_length
if mole_fraction is not None:
self.input.mole_fraction = mole_fraction
if pressure is not None:
self.input.pressure_mbar = pressure * 1e3
if not is_float(Tgas):
raise ValueError(
'Tgas should be float. Use ParallelFactory for multiple cases'
)
assert type(levels) in [str, list, int]
if type(levels) == str:
assert levels == 'all'
# Temporary:
if type(levels) == int:
raise NotImplementedError
# Get temperatures
self.input.Tgas = Tgas
self.input.Tvib = Tgas # just for info
self.input.Trot = Tgas # just for info
# Init variables
pressure_mbar = self.input.pressure_mbar
mole_fraction = self.input.mole_fraction
path_length = self.input.path_length
verbose = self.verbose
# %% Retrieve from database if exists
if self.autoretrievedatabase:
s = self._retrieve_bands_from_database()
if s is not None:
return s
# Print conditions
if verbose:
print('Calculating Equilibrium bands')
self.print_conditions()
# Start
t0 = time()
# %% Make sure database is loaded
if self.df0 is None:
raise AttributeError('Load databank first (.load_databank())')
if not 'band' in self.df0:
self._add_bands()
# %% Calculate the spectrum
# ---------------------------------------------------
t0 = time()
self._reinitialize()
# --------------------------------------------------------------------
# First calculate the linestrength at given temperature
self._calc_linestrength_eq(Tgas)
self._cutoff_linestrength()
# ----------------------------------------------------------------------
# Calculate line shift
self._calc_lineshift()
# ----------------------------------------------------------------------
# Line broadening
# ... calculate broadening FWHM
self._calc_broadening_FWHM()
# ... find weak lines and calculate semi-continuum (optional)
I_continuum = self._calculate_pseudo_continuum()
if I_continuum:
raise NotImplementedError(
'pseudo continuum not implemented for bands')
# ... apply lineshape and get absorption coefficient
# ... (this is the performance bottleneck)
wavenumber, abscoeff_v_bands = self._calc_broadening_bands()
# : :
# cm-1 1/(#.cm-2)
# # ... add semi-continuum (optional)
# abscoeff_v_bands = self._add_pseudo_continuum(abscoeff_v_bands, I_continuum)
# ----------------------------------------------------------------------
# Remove certain bands
if levels != 'all':
# Filter levels that feature the given energy levels. The rest
# is stored in 'others'
lines = self.df1
# We need levels to be explicitely stated for given molecule
assert hasattr(lines, 'viblvl_u')
assert hasattr(lines, 'viblvl_l')
# Get bands to remove
merge_bands = []
for band in abscoeff_v_bands: # note: could be vectorized with pandas str split. # TODO
viblvl_l, viblvl_u = band.split('->')
if not viblvl_l in levels and not viblvl_u in levels:
merge_bands.append(band)
# Remove bands from bandlist and add them to `others`
abscoeff_others = np.zeros_like(wavenumber)
for band in merge_bands:
abscoeff = abscoeff_v_bands.pop(band)
abscoeff_others += abscoeff
abscoeff_v_bands['others'] = abscoeff_others
if verbose:
print('{0} bands grouped under `others`'.format(
len(merge_bands)))
# ----------------------------------------------------------------------
# Generate spectra
# Progress bar for spectra generation
Nbands = len(abscoeff_v_bands)
if self.verbose:
print('Generating bands ({0})'.format(Nbands))
pb = ProgressBar(Nbands, active=self.verbose)
if Nbands < 100:
pb.set_active(False) # hide for low line number
# Generate spectra
s_bands = {}
for i, (band, abscoeff_v) in enumerate(abscoeff_v_bands.items()):
# incorporate density of molecules (see equation (A.16) )
density = mole_fraction * ((pressure_mbar * 100) /
(k_b * Tgas)) * 1e-6
# :
# (#/cm3)
abscoeff = abscoeff_v * density # cm-1
# ==============================================================================
# Warning
# ---------
# if the code is extended to multi-species, then density has to be added
# before lineshape broadening (as it would not be constant for all species)
# ==============================================================================
# get absorbance (technically it's the optical depth `tau`,
# absorbance `A` being `A = tau/ln(10)` )
absorbance = abscoeff * path_length
# Generate output quantities
transmittance_noslit = exp(-absorbance)
emissivity_noslit = 1 - transmittance_noslit
radiance_noslit = calc_radiance(
wavenumber,
emissivity_noslit,
Tgas,
unit=self.units['radiance_noslit'])
# ----------------------------- Export:
lines = self.df1[self.df1.band == band]
# if band == 'others': all lines will be None. # TODO
populations = None # self._get_vib_populations(lines)
# Store results in Spectrum class
if drop_lines:
lines = None
if self.save_memory:
try:
del self.df1 # saves some memory
except AttributeError: # already deleted
pass
conditions = self.get_conditions()
# Add band name and hitran band name in conditions
conditions.update({'band': band})
if lines:
def add_attr(attr):
if attr in lines:
if band == 'others':
val = 'N/A'
else:
# all have to be the same
val = lines[attr].iloc[0]
conditions.update({attr: val})
add_attr('band_htrn')
add_attr('viblvl_l')
add_attr('viblvl_u')
s = Spectrum(
quantities={
'abscoeff': (wavenumber, abscoeff),
'absorbance': (wavenumber, absorbance),
'emissivity_noslit': (wavenumber, emissivity_noslit),
'transmittance_noslit':
(wavenumber, transmittance_noslit),
# (mW/cm2/sr/nm)
'radiance_noslit': (wavenumber, radiance_noslit),
},
conditions=conditions,
populations=populations,
lines=lines,
units=self.units,
cond_units=self.cond_units,
waveunit=self.params.waveunit, # cm-1
name=band,
# dont check input (much faster, and Spectrum
warnings=False,
# is freshly baken so probably in a good format
)
# # update database if asked so
# if self.autoupdatedatabase:
# self.SpecDatabase.add(s)
# # Tvib=Trot=Tgas... but this way names in a database
# # generated with eq_spectrum are consistent with names
# # in one generated with non_eq_spectrum
s_bands[band] = s
pb.update(i) # progress bar
pb.done()
if verbose:
print(('... process done in {0:.1f}s'.format(time() - t0)))
return s_bands
except:
# An error occured: clean before crashing
self._clean_temp_file()
raise
def non_eq_bands(self,
Tvib,
Trot,
Ttrans=None,
mole_fraction=None,
path_length=None,
pressure=None,
vib_distribution='boltzmann',
rot_distribution='boltzmann',
levels='all',
return_lines=None):
''' Calculate vibrational bands in non-equilibrium case. Calculates
absorption with broadened linestrength and emission with broadened
Einstein coefficient.
Parameters
----------
Tvib: float
vibrational temperature [K]
can be a tuple of float for the special case of more-than-diatomic
molecules (e.g: CO2)
Trot: float
rotational temperature [K]
Ttrans: float
translational temperature [K]. If None, translational temperature is
taken as rotational temperature (valid at 1 atm for times above ~ 2ns
which is the RT characteristic time)
mole_fraction: float
database species mole fraction. If None, Factory mole fraction is used.
path_length: float
slab size (cm). If None, Factory mole fraction is used.
pressure: float
pressure (bar). If None, the default Factory pressure is used.
Other Parameters
----------------
levels: ``'all'``, int, list of str
calculate only bands that feature certain levels. If ``'all'``, all
bands are returned. If N (int), return bands for the first N levels
(sorted by energy). If list of str, return for all levels in the list.
The remaining levels are also calculated and returned merged together
in the ``'others'`` key. Default ``'all'``
return_lines: boolean
if ``True`` returns each band with its line database. Can produce big
spectra! Default ``True``
DEPRECATED. Now use export_lines attribute in Factory
Returns
-------
Returns :class:`~radis.spectrum.spectrum.Spectrum` object
Use .get(something) to get something among ['radiance', 'radiance_noslit',
'absorbance', etc...]
Or directly .plot(something) to plot it
'''
try:
# check inputs, update defaults
if path_length is not None:
self.input.path_length = path_length
if mole_fraction is not None:
self.input.mole_fraction = mole_fraction
if pressure is not None:
self.input.pressure_mbar = pressure * 1e3
if not (is_float(Tvib) or isinstance(Tvib, tuple)):
raise TypeError(
'Tvib should be float, or tuple (got {0})'.format(
type(Tvib)) +
'For parallel processing use ParallelFactory with a ' +
'list of float or a list of tuple')
singleTvibmode = is_float(Tvib)
if not is_float(Trot):
raise ValueError(
'Trot should be float. Use ParallelFactory for multiple cases'
)
assert type(levels) in [str, list, int]
if type(levels) == str:
assert levels == 'all'
else:
if len(levels) != len(set(levels)):
raise ValueError('levels list has duplicates')
if not vib_distribution in ['boltzmann']:
raise ValueError(
'calculate per band not meaningful if not Boltzmann')
# Temporary:
if type(levels) == int:
raise NotImplementedError
if return_lines is not None:
warn(
DeprecationWarning(
'return_lines replaced with export_lines attribute in Factory'
))
self.misc.export_lines = return_lines
# Get translational temperature
Tgas = Ttrans
if Tgas is None:
Tgas = Trot # assuming Ttrans = Trot
self.input.Tgas = Tgas
self.input.Tvib = Tvib
self.input.Trot = Trot
# Init variables
path_length = self.input.path_length
mole_fraction = self.input.mole_fraction
pressure_mbar = self.input.pressure_mbar
verbose = self.verbose
# %% Retrieve from database if exists
if self.autoretrievedatabase:
s = self._retrieve_bands_from_database()
if s is not None:
return s
# Print conditions
if verbose:
print('Calculating Non-Equilibrium bands')
self.print_conditions()
# %% Make sure database is loaded
self._check_line_databank()
self._check_noneq_parameters(vib_distribution, singleTvibmode)
if self.df0 is None:
raise AttributeError('Load databank first (.load_databank())')
# Make sure database has pre-computed non equilibrium quantities
# (Evib, Erot, etc.)
if not 'Evib' in self.df0:
self._calc_noneq_parameters()
if not 'Aul' in self.df0:
self._calc_weighted_trans_moment()
self._calc_einstein_coefficients()
if not 'band' in self.df0:
self._add_bands()
# %% Calculate the spectrum
# ---------------------------------------------------
t0 = time()
self._reinitialize()
# ----------------------------------------------------------------------
# Calculate Populations, Linestrength and Emission Integral
# (Note: Emission Integral is non canonical quantity, equivalent to
# Linestrength for absorption)
self._calc_populations_noneq(Tvib, Trot)
self._calc_linestrength_noneq()
self._calc_emission_integral()
# ----------------------------------------------------------------------
# Cutoff linestrength
self._cutoff_linestrength()
# ----------------------------------------------------------------------
# Calculate lineshift
self._calc_lineshift()
# ----------------------------------------------------------------------
# Line broadening
# ... calculate broadening FWHM
self._calc_broadening_FWHM()
# ... find weak lines and calculate semi-continuum (optional)
I_continuum = self._calculate_pseudo_continuum()
if I_continuum:
raise NotImplementedError(
'pseudo continuum not implemented for bands')
# ... apply lineshape and get absorption coefficient
# ... (this is the performance bottleneck)
wavenumber, abscoeff_v_bands, emisscoeff_v_bands = self._calc_broadening_noneq_bands(
)
# : : :
# cm-1 1/(#.cm-2) mW/sr/cm_1
# # ... add semi-continuum (optional)
# abscoeff_v_bands = self._add_pseudo_continuum(abscoeff_v_bands, I_continuum)
# ----------------------------------------------------------------------
# Remove bands
if levels != 'all':
# Filter levels that feature the given energy levels. The rest
# is stored in 'others'
lines = self.df1
# We need levels to be explicitely stated for given molecule
assert hasattr(lines, 'viblvl_u')
assert hasattr(lines, 'viblvl_l')
# Get bands to remove
merge_bands = []
for band in abscoeff_v_bands: # note: could be vectorized with pandas str split. # TODO
viblvl_l, viblvl_u = band.split('->')
if not viblvl_l in levels and not viblvl_u in levels:
merge_bands.append(band)
# Remove bands from bandlist and add them to `others`
abscoeff_others = np.zeros_like(wavenumber)
emisscoeff_others = np.zeros_like(wavenumber)
for band in merge_bands:
abscoeff = abscoeff_v_bands.pop(band)
emisscoeff = emisscoeff_v_bands.pop(band)
abscoeff_others += abscoeff
emisscoeff_others += emisscoeff
abscoeff_v_bands['others'] = abscoeff_others
emisscoeff_v_bands['others'] = emisscoeff_others
if verbose:
print('{0} bands grouped under `others`'.format(
len(merge_bands)))
# ----------------------------------------------------------------------
# Generate spectra
# Progress bar for spectra generation
Nbands = len(abscoeff_v_bands)
if self.verbose:
print('Generating bands ({0})'.format(Nbands))
pb = ProgressBar(Nbands, active=self.verbose)
if Nbands < 100:
pb.set_active(False) # hide for low line number
# Create spectra
s_bands = {}
for i, band in enumerate(abscoeff_v_bands):
abscoeff_v = abscoeff_v_bands[band]
emisscoeff_v = emisscoeff_v_bands[band]
# incorporate density of molecules (see equation (A.16) )
density = mole_fraction * ((pressure_mbar * 100) /
(k_b * Tgas)) * 1e-6
# :
# (#/cm3)
abscoeff = abscoeff_v * density # cm-1
emisscoeff = emisscoeff_v * density # m/sr/cm3/cm_1
# ==============================================================================
# Warning
# ---------
# if the code is extended to multi-species, then density has to be added
# before lineshape broadening (as it would not be constant for all species)
# ==============================================================================
# get absorbance (technically it's the optical depth `tau`,
# absorbance `A` being `A = tau/ln(10)` )
# Generate output quantities
absorbance = abscoeff * path_length # (adim)
transmittance_noslit = exp(-absorbance)
if self.input.self_absorption:
# Analytical output of computing RTE over a single slab of constant
# emissivity and absorption coefficient
b = abscoeff == 0 # optically thin mask
radiance_noslit = np.zeros_like(emisscoeff)
radiance_noslit[~b] = emisscoeff[~b] / \
abscoeff[~b]*(1-transmittance_noslit[~b])
radiance_noslit[b] = emisscoeff[b] * path_length
else:
# Note that for k -> 0,
radiance_noslit = emisscoeff * \
path_length # (mW/sr/cm2/cm_1)
# Convert `radiance_noslit` from (mW/sr/cm2/cm_1) to (mW/sr/cm2/nm)
radiance_noslit = convert_rad2nm(radiance_noslit, wavenumber,
'mW/sr/cm2/cm_1',
'mW/sr/cm2/nm')
# Convert 'emisscoeff' from (mW/sr/cm3/cm_1) to (mW/sr/cm3/nm)
emisscoeff = convert_emi2nm(emisscoeff, wavenumber,
'mW/sr/cm3/cm_1', 'mW/sr/cm3/nm')
# Note: emissivity not defined under non equilibrium
# ----------------------------- Export:
lines = self.df1[self.df1.band == band]
# Note: if band == 'others': # for others: all will be None. # TODO. FIXME
populations = self.get_populations(
self.misc.export_populations)
if not self.misc.export_lines:
lines = None
# Store results in Spectrum class
if self.save_memory:
try:
# saves some memory (note: only once 'lines' is discarded)
del self.df1
except AttributeError: # already deleted
pass
conditions = self.get_conditions()
conditions.update({'thermal_equilibrium': False})
# Add band name and hitran band name in conditions
def add_attr(attr):
''' # TODO: implement properly'''
if attr in lines:
if band == 'others':
val = 'N/A'
else:
# all have to be the same
val = lines[attr].iloc[0]
conditions.update({attr: val})
add_attr('band_htrn')
add_attr('viblvl_l')
add_attr('viblvl_u')
s = Spectrum(
quantities={
'abscoeff': (wavenumber, abscoeff),
'absorbance': (wavenumber, absorbance),
# (mW/cm3/sr/nm)
'emisscoeff': (wavenumber, emisscoeff),
'transmittance_noslit':
(wavenumber, transmittance_noslit),
# (mW/cm2/sr/nm)
'radiance_noslit': (wavenumber, radiance_noslit),
},
conditions=conditions,
populations=populations,
lines=lines,
units=self.units,
cond_units=self.cond_units,
waveunit=self.params.waveunit, # cm-1
name=band,
# dont check input (much faster, and Spectrum
warnings=False,
# is freshly baken so probably in a good format
)
# # update database if asked so
# if self.autoupdatedatabase:
# self.SpecDatabase.add(s, add_info=['Tvib', 'Trot'], add_date='%Y%m%d')
s_bands[band] = s
pb.update(i) # progress bar
pb.done()
if verbose:
print(('... process done in {0:.1f}s'.format(time() - t0)))
return s_bands
except:
# An error occured: clean before crashing
self._clean_temp_file()
raise