todo: add quick-fix for unlabelled HITEMP lines #509
Description
💠Description
HITEMP-CO2 has some unlabelled lines; therefore the following non-eq calculations won't work :
from radis import calc_spectrum
calc_spectrum(2000, 3000,
molecule='CO2',
Trot=3000,
isotope=1,
Tvib=(3000, 3000, 1000),
databank='hitemp')RADIS already suggests the user a fix, which requires to use SpectrumFactory :
using HITEMP2010 for CO2, some lines are unlabelled and therefore cannot be used at equilibrium. This is a known issue of the HITEMP database and will soon be fixed in the edition. In the meantime you can use:
'sf.df0.drop(sf.df0.index[sf.df0['v1u']==-1], inplace=True)' where 'sf' is SpectrumFactory object
See #508 for an example of where it's used
It works but requires to change the user script. Would be better if an option was added in calc_spectrum() to automatically fix this.
Implementation
- let's not declare a new parameter in calc_spectrum ; it would add more info for too few use-cases; instead let's make it a "secret" parameter: look-up if there is a key in
kwargs
drop_unlabelled_CO2_hitemp_lines=kwargs.pop("drop_unlabelled_CO2_hitemp_lines", False) # False is the default value
Then add this in calc_spectrum code :
if drop_unlabelled_CO2_hitemp_lines:
sf.df0.drop(sf.df0.index[sf.df0['v1u']==-1], inplace=True)
and also update the suggested tip in the error message (wherever it is) :
using HITEMP2010 for CO2, some lines are unlabelled and therefore cannot be used at equilibrium. This is a known issue of the HITEMP database and will soon be fixed in the edition. In the meantime you can use:
'sf.df0.drop(sf.df0.index[sf.df0['v1u']==-1], inplace=True)' where 'sf' is SpectrumFactory object ; or use `calc_spectrum(..., drop_unlabelled_CO2_hitemp_lines=True)`