def test_dunham_co(verbose=True, *args, **kwargs):
molecule = "CO"
isotope = 1
# %% Check molecule data JSON
from radis.db.utils import get_dunham_coefficients
dunham_coeffs = get_dunham_coefficients(molecule, isotope, "X1SIG+")
# # Compare with results from Evj calculation in Herzberg notation
from radis.db.molecules import Molecules
CO_X = Molecules[molecule][isotope]["X"]
# %% Calculate
v, J = 0, 0
if verbose:
print(("Energies for CO(X) v, J=", v, J))
# ... calculate with Molecular Data from JSON (new format)
print(("... from JSON: {0:.5f} cm-1".format(EvJ(v, J,
**dunham_coeffs))))
# ... calculate with hardcoded Dunham expansion (legacy)
print(("... from hardcoded Herzberg constants {0:.5f} cm-1".format(
CO_X.Erovib(v, J, remove_ZPE=False))))
import numpy as np
assert np.isclose(EvJ(v, J, **dunham_coeffs),
CO_X.Erovib(v, J, remove_ZPE=False))
def _parse_rovib_constants(self, spectroscopic_constants,
spectroscopic_constants_type):
r"""Parse spectroscopic constants
Stores :py:attr:`~radis.db.classes.ElectronicState.Te` and
:py:attr:`~radis.db.classes.ElectronicState.re` as electronic state
attributes, and the rest under :py:attr:`~radis.db.classes.ElectronicState.rovib_constants`
Parameters
----------
spectroscopic_constants: str, or ``'default'``
filename of spectroscopic constants under Herzberg or Dunham format.
Expected in the file:
Yij: cm-1
rovibrational coefficients in Dunham convention
or
wexe, Be, etc. : cm-1
rovibrational coefficients in Herzberg convention
or
Te: cm-1
electronic energy. Default ``None`` if not given
If ``default``, the constants defined in
:ref:`spectroscopic constants <label_db_spectroscopic_constants>` are used.
spectroscopic_constants_type: ``'herzberg'``, ``'dunham'``
convention for spectroscopic constants. Default ``'herzberg'``
Returns
-------
None:
but constants are stored under :py:attr:`~radis.db.classes.ElectronicState.rovib_constants`,
and store json file in :py:attr:`~radis.db.classes.ElectronicState.jsonfile`
"""
# Get file name
if spectroscopic_constants == "default":
jsonfile = get_default_jsonfile(self.name)
elif exists(spectroscopic_constants): # absolute path
jsonfile = spectroscopic_constants
else: # assume a json file stored in the default folder
jsonfile = join(dirname(get_default_jsonfile(self.name)),
spectroscopic_constants)
# Parse file
if spectroscopic_constants_type == "dunham":
rovib_constants = get_dunham_coefficients(self.name,
self.iso,
self.get_statename_utf(),
jsonfile=jsonfile)
elif spectroscopic_constants_type == "herzberg":
rovib_constants = get_herzberg_coefficients(
self.name,
self.iso,
self.get_statename_utf(),
jsonfile=jsonfile)
else:
raise ValueError(
"Unexpected spectroscopic constant type: {0}".format(
spectroscopic_constants_type))
# Clean keys
# In particular, remove trailing '_cm-1' if given in dict or database
import re
rovib_constants = {
re.sub("_cm-1$", "", k): v
for (k, v) in rovib_constants.items()
}
# Get specific keys
self.Te = rovib_constants.pop("Te", None) # default None
self.re = rovib_constants.pop("re", None)
# Store
self.rovib_constants = rovib_constants
self.jsonfile = jsonfile
from radis.db.utils import get_dunham_coefficients, get_herzberg_coefficients
# %% Define some commonly used molecules
from radis.phys.convert import eV2cm
# CO
# ----------
# Define with default diatomic constants
CO_X_iso1 = ElectronicState(
'CO',
isotope=1,
state='X',
term_symbol='1Σ+',
spectroscopic_constants=get_dunham_coefficients('CO', 1, 'X1SIG+'),
vmax=17, # max level for Dunham's expansion
vmax_morse=48,
Ediss=eV2cm(11.16),
)
CO_X_iso2 = ElectronicState(
'CO',
isotope=2,
state='X',
term_symbol='1Σ+',
spectroscopic_constants=get_dunham_coefficients('CO', 2, 'X1SIG+'),
vmax=17, # max level for Dunham's expansion
vmax_morse=48,
Ediss=eV2cm(11.16),
)
CO_X_iso3 = ElectronicState(