radis.db.utils module

Created on Thu May 28 14:47:36 2015.

@author: Erwan

check_molecule_data_structure(fname, verbose=True)[source]

Check that fname has a valid JSON structure for molecular data.

Parameters:

fname (str) – molecular data JSON file

Notes

Order in the json doesnt matter, however, the order of the electronic_level_names matters: the index of all levels should match the index key of these states.

getFile(*relpath)[source]

Converts the relative path of a database file in a the full path. Used by processing script not to worry about where the database is stored

Examples of use:

radis.db.getFile('CN','CN_Violet_vib.dat')
radis.db.getFile('CN\CN_Violet_vib.dat')
radis.db.getFile('CN\\CN_Violet_vib.dat')
get_default_jsonfile(molecule)[source]

Return full path of default jsonfile for spectroscopic constants for a molecule.

These are stored in:

radisdb[molecule]*.json

and defined in radis/config.json

get_dunham_coefficients(molecule, isotope, electronic_state, jsonfile='default', return_doi=False)[source]

Returns Dunham coefficients Yij for molecule, isotope, electronic_state by parsing a JSON file of molecule data.

Dunham coefficients are identified as starting with Y (i.e. alpha_e won’t be recognized)

Parameters:

  • molecule (str) – molecule name

  • isotope (int) – isotope number

  • electronic_state (str) – electronic state name

  • jsonfile (str, or default) – path to json file. If default, the default JSON file defined in radis/config.json is used. See get_default_jsonfile()

Other Parameters:

return_doi (bool) – if True, returns the value of key "#doi" or "#DOI" if it exists, and None if it doesn’t.

Returns:

  • dict (coeffs)

  • str (doi, if return_doi)

See also

get_herzberg_coefficients()

get_herzberg_coefficients(molecule, isotope, electronic_state, jsonfile='default', return_doi=False)[source]

Returns spectroscopic coefficients with Herzberg conventions for molecule, isotope, electronic_state by parsing a JSON file of molecule data.

Herzberg coefficients are the usual:

\[\begin{split}\\omega_e, \\alpha_e, B_e, D_e, etc.\end{split}\]

The extensive list of parameters considered as Herzberg coefficients is found in herzberg_coefficients

Parameters:

  • molecule (str) – molecule name

  • isotope (int) – isotope number

  • electronic_state (str) – electronic state name

  • jsonfile (str, or default) – path to json file. If default, the molecules_data JSON file in the radis.db database is used. See get_default_jsonfile()

Other Parameters:

  • return_doi (bool)

  • if True, returns the value of key ``”#doi”`` or ``”#DOI”`` if it exists,

  • and None if it doesn’t.

Returns:

  • dict (coeffs)

  • str (doi, if return_doi)

See also

herzberg_coefficients, get_dunham_coefficients()

ignore_trailing_number(coef)[source]

Used so that wexe1 matches wexe as a well defined Herzberg coefficient.

parse_doi(rovib_coeffs)[source]