def test_ZPE(verbose=True, *args, **kwargs):
"""Test that Zero-Point-Energy stored in the default RADIS database
corresponds to the Energy calculated for vi=0, J=0 for all molecules and isotopes
and electronic states in the RADIS :py:data:`~radis.db.molecules.Molecules`
list.
"""
for M, isotopes in Molecules.items():
if M != "CO2":
continue
for iso, elecstates in isotopes.items():
for state, ElecState in elecstates.items():
jsonfile = get_default_jsonfile(M)
coeffs = _get_rovib_coefficients(
M,
iso,
ElecState.get_statename_utf(),
jsonfile=jsonfile,
remove_trailing_cm1=True,
)
if "ZPE" in coeffs:
# Calculate ZPE by setting all parameters to 0. Note that
# the number of parameters in ElecState.Erovib depends on
# the molecule. @dev: we use inspect to get the number of
# parameters
from radis.misc.utils import getarglist
params = [
k for k in getarglist(ElecState._Erovib)
if k not in ["remove_ZPE", "coeff_dict"]
]
# Calculate ZPE:
params = [0] * len(params)
assert ElecState.Erovib(*params,
remove_ZPE=False) == coeffs["ZPE"]
if verbose:
print(
"ZPE calculated for {0} matches value in database ({1:.2f} cm-1)"
.format(ElecState.get_fullname(), coeffs["ZPE"]))
else:
if verbose:
print("No ZPE defined for ".format(
ElecState.get_fullname()))
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