def test_get_R_adj(self):
elements = {'H': 2}
self.assertAlmostEqual(
pmutt._get_R_adj(units='J/g/K', elements=elements),
self.ans.at['test_get_R_adj', 0])
self.assertAlmostEqual(
pmutt._get_R_adj(units='J/mol/K', elements=elements),
self.ans.at['test_get_R_adj', 1])
def get_G(self, T, units, raise_error=True, raise_warning=True, **kwargs):
"""Calculate the Gibbs energy
Parameters
----------
T : float or (N,) `numpy.ndarray`_
Temperature(s) in K
units : str
Units as string. See :func:`~pmutt.constants.R` for accepted
units but omit the '/K' (e.g. J/mol).
raise_error : bool, optional
If True, raises an error if any of the modes do not have the
quantity of interest. Default is True
raise_warning : bool, optional
Only relevant if raise_error is False. Raises a warning if any
of the modes do not have the quantity of interest. Default is
True
kwargs : key-word arguments
Arguments to calculate mixture model properties, if any
Returns
-------
G : float or (N,) `numpy.ndarray`_
Gibbs energy
.. _`numpy.ndarray`: https://docs.scipy.org/doc/numpy/reference/generated/numpy.ndarray.html
"""
units = '{}/K'.format(units)
R_adj = _get_R_adj(units=units, elements=self.elements)
return self.get_GoRT(T=T,
raise_error=raise_error,
raise_warning=raise_warning,
**kwargs) * T * R_adj
def get_H(self,
units,
T=c.T0('K'),
raise_error=True,
raise_warning=True,
verbose=False,
use_references=True,
**kwargs):
"""Calculate the enthalpy
Parameters
----------
units : str
Units as string. See :func:`~pmutt.constants.R` for accepted
units but omit the '/K' (e.g. J/mol).
T : float, optional
Temperature in K. Default is 298.15 K
verbose : bool, optional
If False, returns the enthalpy. If True, returns
contribution of each mode.
raise_error : bool, optional
If True, raises an error if any of the modes do not have the
quantity of interest. Default is True
raise_warning : bool, optional
Only relevant if raise_error is False. Raises a warning if any
of the modes do not have the quantity of interest. Default is
True
use_references : bool, optional
If True, adds contribution from references. Default is True
kwargs : key-word arguments
Parameters passed to each mode
Returns
-------
H : float or (N+5,) `numpy.ndarray`_
Enthalpy. N represents the number of misc models. If
verbose is True, contribution to each mode are as follows:
[trans, vib, rot, elec, nucl, misc_models (if any)]
.. _`numpy.ndarray`: https://docs.scipy.org/doc/numpy/reference/generated/numpy.ndarray.html
"""
units = '{}/K'.format(units)
R_adj = _get_R_adj(units=units, elements=self.elements)
return self.get_HoRT(verbose=verbose,
raise_error=raise_error,
raise_warning=raise_warning,
T=T,
use_references=use_references,
**kwargs) * T * R_adj
def get_Cp(self,
units,
verbose=False,
raise_error=True,
raise_warning=True,
use_references=True,
**kwargs):
"""Calculate the heat capacity (constant P)
Parameters
----------
units : str
Units as string. See :func:`~pmutt.constants.R` for accepted
units.
verbose : bool, optional
If False, returns the total heat capacity. If True, returns
contribution of each mode.
raise_error : bool, optional
If True, raises an error if any of the modes do not have the
quantity of interest. Default is True
raise_warning : bool, optional
Only relevant if raise_error is False. Raises a warning if any
of the modes do not have the quantity of interest. Default is
True
use_references : bool, optional
If True, adds contribution from references. Default is True
kwargs : key-word arguments
Parameters passed to each mode
Returns
-------
Cp : float or (N+5,) `numpy.ndarray`_
Heat capacity. N represents the number of misc models. If
verbose is True, contribution to each mode are as follows:
[trans, vib, rot, elec, nucl, misc_models (if any)]
.. _`numpy.ndarray`: https://docs.scipy.org/doc/numpy/reference/generated/numpy.ndarray.html
"""
R_adj = _get_R_adj(units=units, elements=self.elements)
return self.get_CpoR(verbose=verbose,
raise_error=raise_error,
raise_warning=raise_warning,
use_references=use_references,
**kwargs) * R_adj
def get_E(self,
units,
T=c.T0('K'),
raise_error=True,
raise_warning=True,
include_ZPE=False,
**kwargs):
"""Calculate the electronic energy
Parameters
----------
units : str
Units as string. See :func:`~pmutt.constants.R` for accepted
units but omit the '/K' (e.g. J/mol).
T : float, optional
Temperature in K. If the electronic mode is
:class:`~pmutt.statmech.elec.GroundStateElec`, then the output is
insensitive to this input. Default is 298.15 K
include_ZPE : bool, optional
If True, includes the zero point energy. Default is False
raise_error : bool, optional
If True, raises an error if any of the modes do not have the
quantity of interest. Default is True
raise_warning : bool, optional
Only relevant if raise_error is False. Raises a warning if any
of the modes do not have the quantity of interest. Default is
True
kwargs : key-word arguments
Parameters passed to each mode
Returns
-------
E : float
Electronic energy
"""
units = '{}/K'.format(units)
R_adj = _get_R_adj(units=units, elements=self.elements)
return self.get_EoRT(T=T,
raise_error=raise_error,
raise_warning=raise_warning,
include_ZPE=include_ZPE,
**kwargs) * T * R_adj
