def get_Morse_inc(self):
r"""Get Morse potential energy increment correction for given molecule
Examples
--------
::
inc = ElecState.get_Morse_inc()
Delta_E(vi, vi+1) = Delta_E0 - (vi+1-vi0)*inc
for the energy gap between vibrational level vi and vi+1,
where vi0 is the last vibrational level calculated with Dunham
expansion, and and Delta_E0 = DeltaE(vi0-1, vi0)
See Also
--------
:py:func:`~radis.phys.morse.morse_increment`
"""
from radis.phys.morse import morse_increment
c = self.rovib_constants
if get_convention(c) == "dunham":
# convert to get wexe, weae etc in Herzberg convention
from radis.db.conventions import herzberg2dunham
def convert(coef, default=0):
if coef in c:
sign, Yij = herzberg2dunham[coef]
return sign * Yij
else:
return default # default
we = convert("we") # required
wexe = convert("wexe", 0) # optional: 0 is default value
weye = convert("weye", 0)
weze = convert("weze", 0)
weae = convert("weae", 0)
webe = convert("webe", 0)
wece = convert("wece", 0)
if we is None:
raise KeyError(
"Mandatory spectroscopic constant `we` " +
"not defined for electronic state {0}".format(
self.get_fullname()) +
". Check your ElectronicState definition. Given " +
"constants: {0}".format(list(c.keys())))
else:
try:
we = c["we"] # required
wexe = c.get("wexe", 0) # optional: 0 is default value
weye = c.get("weye", 0)
weze = c.get("weze", 0)
weae = c.get("weae", 0)
webe = c.get("webe", 0)
wece = c.get("wece", 0)
except KeyError as err:
raise KeyError(
"Mandatory spectroscopic constant `{0}` ".format(
err.args[0]) +
"not defined for electronic state {0}".format(
self.get_fullname()) +
". Check your ElectronicState definition. Given " +
"constants: {0}".format(list(c.keys())))
return morse_increment(
self.Ediss,
we,
wexe=wexe,
weye=weye,
weze=weze,
weae=weae,
webe=webe,
wece=wece,
)
def _assign_E(self, Erovib, Ehaj):
r"""Finds appropriate Electrorovibrational energy function for this molecule ,
based on which convention is used for spectroscopic coefficients
(Dunham, or Herzberg)
Replaces the :py:meth:`~radis.db.classes.ElectronicState.Erovib` template
with the appropriate function for this molecule / isotope / electronic state.
Default methods only work for diatomic molecules. For polyatomic molecules,
you should give the energy function directly (see how CO2 is defined in
radis.db.molecules.py)
Returns
-------
None:
but assigns the ``self.Erovib`` function to the molecule
"""
# Check input
if Erovib is None and Ehaj is not None:
raise ValueError(
"If giving Ehaj (harmonic and anharmonic component calculation) "
+ "you must also supply Erovib (total rovibrational energy)")
if Erovib is not None:
# overwrite energy calculation
self.Erovib = Erovib
self.Ehaj = Ehaj
if self.verbose >= 2:
print("{0}: overwritting Energy calculation with {1}".format(
self.get_fullname(), Erovib))
else:
# Autofind which energy model to use for the given molecule
c = self.rovib_constants
if len(c) == 0:
pass # keep the default function, that will raise an error on first call.
if self.verbose >= 2:
print("{0}: No rovibconstants found".format(
self.get_fullname()))
else:
convention = get_convention(c) # Herzberg or Dunham
if self.name in HITRAN_CLASS1:
if convention == "herzberg":
self.Erovib = self._E_Herzberg
self.Ehaj = None # NotImplemented
if self.verbose >= 2:
print(
"{0}: using Herzberg coefficients for Energy calculation"
.format(self.get_fullname()))
else:
self.Erovib = self._E_Dunham
self.Ehaj = None # NotImplemented
if self.verbose >= 2:
print(
"{0}: using Dunham coefficients for Energy calculation"
.format(self.get_fullname()))
# TODO: reformat these methods as external functions, but keep docstrings
elif self.name in HITRAN_CLASS5:
if convention == "herzberg":
from radis.levels.energies_co2 import EvJ_co2, EvJah_co2
self._Erovib = EvJ_co2
self._Ehaj = EvJah_co2
self.Erovib = self._Erovib_default_coefs
# self.Erovib.__doc__ == EvJ_co2.__doc__
self.Ehaj = self._Ehaj_default_coefs
# self.Ehaj.__doc__ == EvJah_co2.__doc__
else:
raise NotImplementedError(
"Only Herzberg convention spectroscopic " +
"constants defined for {0}. ".format(self.name) +
"You still define your own Erovib function " +
"and overwrite the ElectronicState class one.")