mirror of
https://github.com/openmc-dev/openmc.git
synced 2026-07-27 13:45:36 -04:00
Move thermal angle-energy distributions into separate file
This commit is contained in:
Paul Romano
parent
51c8c2e0bc
commit
8ea8206193
2 changed files with 157 additions and 149 deletions
|
|
@ -19,9 +19,12 @@ from . import HDF5_VERSION, HDF5_VERSION_MAJOR, endf
|
|||
from .data import K_BOLTZMANN, ATOMIC_SYMBOL, EV_PER_MEV, NATURAL_ABUNDANCE
|
||||
from .ace import Table, get_table, Library
|
||||
from .angle_energy import AngleEnergy
|
||||
from .function import Tabulated1D, Function1D
|
||||
from .correlated import CorrelatedAngleEnergy
|
||||
from .function import Tabulated1D, Function1D
|
||||
from .njoy import make_ace_thermal
|
||||
from .thermal_angle_energy import (CoherentElasticAE, IncoherentElasticAE,
|
||||
IncoherentElasticAEDiscrete,
|
||||
IncoherentInelasticAEDiscrete)
|
||||
|
||||
|
||||
_THERMAL_NAMES = {
|
||||
|
|
@ -71,6 +74,12 @@ _THERMAL_NAMES = {
|
|||
}
|
||||
|
||||
|
||||
def _temperature_str(T):
|
||||
# round() normally returns an int when called with a single argument, but
|
||||
# numpy floats overload rounding to return another float
|
||||
return "{}K".format(int(round(T)))
|
||||
|
||||
|
||||
def get_thermal_name(name):
|
||||
"""Get proper S(a,b) table name, e.g. 'HH2O' -> 'c_H_in_H2O'
|
||||
|
||||
|
|
@ -112,12 +121,12 @@ def get_thermal_name(name):
|
|||
break
|
||||
|
||||
warn('Thermal scattering material "{}" is not recognized. '
|
||||
'Assigning a name of {}.'.format(name, match))
|
||||
'Assigning a name of {}.'.format(name, match))
|
||||
return match
|
||||
else:
|
||||
# OK, we give up. Just use the ACE name.
|
||||
warn('Thermal scattering material "{0}" is not recognized. '
|
||||
'Assigning a name of c_{0}.'.format(name))
|
||||
'Assigning a name of c_{0}.'.format(name))
|
||||
return 'c_' + name
|
||||
|
||||
|
||||
|
|
@ -315,7 +324,7 @@ class ThermalScatteringReaction(EqualityMixin):
|
|||
|
||||
"""
|
||||
for T, xs in self.xs.items():
|
||||
Tgroup = group.create_group(str(round(T)) + "K")
|
||||
Tgroup = group.create_group(_temperature_str(T))
|
||||
xs.to_hdf5(Tgroup, 'xs')
|
||||
self.distribution[T].to_hdf5(Tgroup)
|
||||
|
||||
|
|
@ -339,145 +348,12 @@ class ThermalScatteringReaction(EqualityMixin):
|
|||
xs = {}
|
||||
distribution = {}
|
||||
for T in temperatures:
|
||||
Tgroup = group[str(round(T)) + "K"]
|
||||
Tgroup = group[_temperature_str(T)]
|
||||
xs[T] = Function1D.from_hdf5(Tgroup)
|
||||
distribution[T] = AngleEnergy.from_hdf5(Tgroup)
|
||||
return cls(xs, distribution)
|
||||
|
||||
|
||||
class CoherentElasticAE(AngleEnergy):
|
||||
r"""Differential cross section for coherent elastic scattering
|
||||
|
||||
The differential cross section for coherent elastic scattering from a
|
||||
powdered crystalline material may be represented as:
|
||||
|
||||
.. math::
|
||||
\frac{d^2\sigma}{dE'd\Omega} (E\rightarrow E',\mu,T) = \frac{1}{E} \sum
|
||||
\limits_{i=1}^{E_i < E} s_i(T) \delta(\mu - \mu_i) \delta (E - E')
|
||||
/(2\pi)
|
||||
|
||||
where :math:`E_i` are the energies of the Bragg edges in [eV], :math:`s_i(T)`
|
||||
is the structure factor in [eV-b] at the moderator temperature :math:`T`
|
||||
in [K], and :math:`\mu_i = 1 - 2E_i/E`.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
coherent_xs : openmc.data.CoherentElastic
|
||||
Coherent elastic scattering cross section
|
||||
|
||||
Attributes
|
||||
----------
|
||||
coherent_xs : openmc.data.CoherentElastic
|
||||
Coherent elastic scattering cross section
|
||||
|
||||
"""
|
||||
def __init__(self, coherent_xs):
|
||||
self.coherent_xs = coherent_xs
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('coherent_elastic')
|
||||
group['coherent_xs'] = group.parent['xs']
|
||||
|
||||
|
||||
class IncoherentElasticAE(AngleEnergy):
|
||||
r"""Differential cross section for incoherent elastic scattering
|
||||
|
||||
The differential cross section for incoherent elastic scattering may be
|
||||
represented as:
|
||||
|
||||
.. math::
|
||||
\frac{d^2\sigma}{dE'd\Omega} (E\rightarrow E',\mu,T) = \frac{\sigma_b}
|
||||
{4\pi} e^{-2EW'(T)(1-\mu)} \delta(E - E')
|
||||
|
||||
where :math:`\sigma_b` is the characteristic cross section in [b] and
|
||||
:math:`W'(T)` is the Debye-Waller integral divided by the atomic mass in
|
||||
[eV\ :math:`^{-1}`].
|
||||
|
||||
Parameters
|
||||
----------
|
||||
debye_waller : float
|
||||
Debye-Waller integral in [eV\ :math:`^{-1}`]
|
||||
|
||||
Attributes
|
||||
----------
|
||||
debye_waller : float
|
||||
Debye-Waller integral in [eV\ :math:`^{-1}`]
|
||||
|
||||
"""
|
||||
def __init__(self, debye_waller):
|
||||
self.debye_waller = debye_waller
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('incoherent_elastic')
|
||||
group.create_dataset('debye_waller', data=self.debye_waller)
|
||||
|
||||
@classmethod
|
||||
def from_hdf5(cls, group):
|
||||
return cls(group['debye_waller'])
|
||||
|
||||
|
||||
class IncoherentElasticAEDiscrete(AngleEnergy):
|
||||
"""Discrete angle representation of incoherent elastic scattering
|
||||
|
||||
Parameters
|
||||
----------
|
||||
mu_out : numpy.ndarray
|
||||
Equi-probable discrete angles at each incoming energy
|
||||
|
||||
"""
|
||||
def __init__(self, mu_out):
|
||||
self.mu_out = mu_out
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('incoherent_elastic_discrete')
|
||||
group.create_dataset('mu_out', data=self.mu_out)
|
||||
|
||||
@classmethod
|
||||
def from_hdf5(cls, group):
|
||||
return cls(group['mu_out'][()])
|
||||
|
||||
|
||||
class IncoherentInelasticAEDiscrete(AngleEnergy):
|
||||
"""Discrete angle representation of incoherent inelastic scattering
|
||||
|
||||
Parameters
|
||||
----------
|
||||
energy_out : numpy.ndarray
|
||||
Outgoing energies for each incoming energy
|
||||
mu_out : numpy.ndarray
|
||||
Discrete angles for each incoming/outgoing energy
|
||||
skewed : bool
|
||||
Whether distance angles are equi-probable or have a skewed distribution
|
||||
|
||||
Attributes
|
||||
----------
|
||||
energy_out : numpy.ndarray
|
||||
Outgoing energies for each incoming energy
|
||||
mu_out : numpy.ndarray
|
||||
Discrete angles for each incoming/outgoing energy
|
||||
skewed : bool
|
||||
Whether distance angles are equi-probable or have a skewed distribution
|
||||
|
||||
"""
|
||||
def __init__(self, energy_out, mu_out, skewed=False):
|
||||
self.energy_out = energy_out
|
||||
self.mu_out = mu_out
|
||||
self.skewed = skewed
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('incoherent_inelastic_discrete')
|
||||
group.create_dataset('energy_out', data=self.energy_out)
|
||||
group.create_dataset('mu_out', data=self.mu_out)
|
||||
group.create_dataset('skewed', data=self.skewed)
|
||||
|
||||
@classmethod
|
||||
def from_hdf5(cls, group):
|
||||
energy_out = group['energy_out'][()]
|
||||
mu_out = group['mu_out'][()]
|
||||
skewed = bool(group['skewed'])
|
||||
return cls(energy_out, mu_out, skewed)
|
||||
|
||||
|
||||
class ThermalScattering(EqualityMixin):
|
||||
"""A ThermalScattering object contains thermal scattering data as represented by
|
||||
an S(alpha, beta) table.
|
||||
|
|
@ -529,13 +405,9 @@ class ThermalScattering(EqualityMixin):
|
|||
else:
|
||||
return "<Thermal Scattering Data>"
|
||||
|
||||
@staticmethod
|
||||
def _temperature_str(T):
|
||||
return "{}K".format(round(T))
|
||||
|
||||
@property
|
||||
def temperatures(self):
|
||||
return [self._temperature_str(kT / K_BOLTZMANN) for kT in self.kTs]
|
||||
return [_temperature_str(kT / K_BOLTZMANN) for kT in self.kTs]
|
||||
|
||||
def export_to_hdf5(self, path, mode='a', libver='earliest'):
|
||||
"""Export table to an HDF5 file.
|
||||
|
|
@ -920,10 +792,10 @@ class ThermalScattering(EqualityMixin):
|
|||
Thermal scattering data
|
||||
|
||||
"""
|
||||
if isinstance(ev_or_filename, Evaluation):
|
||||
if isinstance(ev_or_filename, endf.Evaluation):
|
||||
ev = ev_or_filename
|
||||
else:
|
||||
ev = Evaluation(ev_or_filename)
|
||||
ev = endf.Evaluation(ev_or_filename)
|
||||
|
||||
# Read coherent/incoherent elastic data
|
||||
elastic = None
|
||||
|
|
@ -938,7 +810,7 @@ class ThermalScattering(EqualityMixin):
|
|||
|
||||
# Get structure factor at first temperature
|
||||
params, S = endf.get_tab1_record(file_obj)
|
||||
strT = self._temperature_str(params[0])
|
||||
strT = _temperature_str(params[0])
|
||||
n_temps = params[2]
|
||||
bragg_edges = S.x
|
||||
xs[strT] = CoherentElastic(bragg_edges, S.y)
|
||||
|
|
@ -947,16 +819,16 @@ class ThermalScattering(EqualityMixin):
|
|||
# Get structure factor for subsequent temperatures
|
||||
for _ in range(n_temps):
|
||||
params, S = endf.get_list_record(file_obj)
|
||||
strT = self._temperature_str(params[0])
|
||||
strT = _temperature_str(params[0])
|
||||
xs[strT] = CoherentElastic(bragg_edges, S)
|
||||
distribution[strT] = CoherentElasticAE(xs[T])
|
||||
distribution[strT] = CoherentElasticAE(xs[strT])
|
||||
|
||||
elif lhtr == 2:
|
||||
# incoherent elastic
|
||||
params, W = endf.get_tab1_record(file_obj)
|
||||
characteristic_xs = params[0]
|
||||
for T, debye_waller in zip(W.x, W.y):
|
||||
strT = self._temperature_str(T)
|
||||
strT = _temperature_str(T)
|
||||
xs[strT] = IncoherentElastic(characteristic_xs, debye_waller)
|
||||
distribution[strT] = IncoherentElasticAE(debye_waller)
|
||||
|
||||
|
|
|
|||
136
openmc/data/thermal_angle_energy.py
Normal file
136
openmc/data/thermal_angle_energy.py
Normal file
|
|
@ -0,0 +1,136 @@
|
|||
import numpy as np
|
||||
|
||||
from .angle_energy import AngleEnergy
|
||||
|
||||
|
||||
class CoherentElasticAE(AngleEnergy):
|
||||
r"""Differential cross section for coherent elastic scattering
|
||||
|
||||
The differential cross section for coherent elastic scattering from a
|
||||
powdered crystalline material may be represented as:
|
||||
|
||||
.. math::
|
||||
\frac{d^2\sigma}{dE'd\Omega} (E\rightarrow E',\mu,T) = \frac{1}{E} \sum
|
||||
\limits_{i=1}^{E_i < E} s_i(T) \delta(\mu - \mu_i) \delta (E - E')
|
||||
/(2\pi)
|
||||
|
||||
where :math:`E_i` are the energies of the Bragg edges in [eV], :math:`s_i(T)`
|
||||
is the structure factor in [eV-b] at the moderator temperature :math:`T`
|
||||
in [K], and :math:`\mu_i = 1 - 2E_i/E`.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
coherent_xs : openmc.data.CoherentElastic
|
||||
Coherent elastic scattering cross section
|
||||
|
||||
Attributes
|
||||
----------
|
||||
coherent_xs : openmc.data.CoherentElastic
|
||||
Coherent elastic scattering cross section
|
||||
|
||||
"""
|
||||
def __init__(self, coherent_xs):
|
||||
self.coherent_xs = coherent_xs
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('coherent_elastic')
|
||||
group['coherent_xs'] = group.parent['xs']
|
||||
|
||||
|
||||
class IncoherentElasticAE(AngleEnergy):
|
||||
r"""Differential cross section for incoherent elastic scattering
|
||||
|
||||
The differential cross section for incoherent elastic scattering may be
|
||||
represented as:
|
||||
|
||||
.. math::
|
||||
\frac{d^2\sigma}{dE'd\Omega} (E\rightarrow E',\mu,T) = \frac{\sigma_b}
|
||||
{4\pi} e^{-2EW'(T)(1-\mu)} \delta(E - E')
|
||||
|
||||
where :math:`\sigma_b` is the characteristic cross section in [b] and
|
||||
:math:`W'(T)` is the Debye-Waller integral divided by the atomic mass in
|
||||
[eV\ :math:`^{-1}`].
|
||||
|
||||
Parameters
|
||||
----------
|
||||
debye_waller : float
|
||||
Debye-Waller integral in [eV\ :math:`^{-1}`]
|
||||
|
||||
Attributes
|
||||
----------
|
||||
debye_waller : float
|
||||
Debye-Waller integral in [eV\ :math:`^{-1}`]
|
||||
|
||||
"""
|
||||
def __init__(self, debye_waller):
|
||||
self.debye_waller = debye_waller
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('incoherent_elastic')
|
||||
group.create_dataset('debye_waller', data=self.debye_waller)
|
||||
|
||||
@classmethod
|
||||
def from_hdf5(cls, group):
|
||||
return cls(group['debye_waller'])
|
||||
|
||||
|
||||
class IncoherentElasticAEDiscrete(AngleEnergy):
|
||||
"""Discrete angle representation of incoherent elastic scattering
|
||||
|
||||
Parameters
|
||||
----------
|
||||
mu_out : numpy.ndarray
|
||||
Equi-probable discrete angles at each incoming energy
|
||||
|
||||
"""
|
||||
def __init__(self, mu_out):
|
||||
self.mu_out = mu_out
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('incoherent_elastic_discrete')
|
||||
group.create_dataset('mu_out', data=self.mu_out)
|
||||
|
||||
@classmethod
|
||||
def from_hdf5(cls, group):
|
||||
return cls(group['mu_out'][()])
|
||||
|
||||
|
||||
class IncoherentInelasticAEDiscrete(AngleEnergy):
|
||||
"""Discrete angle representation of incoherent inelastic scattering
|
||||
|
||||
Parameters
|
||||
----------
|
||||
energy_out : numpy.ndarray
|
||||
Outgoing energies for each incoming energy
|
||||
mu_out : numpy.ndarray
|
||||
Discrete angles for each incoming/outgoing energy
|
||||
skewed : bool
|
||||
Whether distance angles are equi-probable or have a skewed distribution
|
||||
|
||||
Attributes
|
||||
----------
|
||||
energy_out : numpy.ndarray
|
||||
Outgoing energies for each incoming energy
|
||||
mu_out : numpy.ndarray
|
||||
Discrete angles for each incoming/outgoing energy
|
||||
skewed : bool
|
||||
Whether distance angles are equi-probable or have a skewed distribution
|
||||
|
||||
"""
|
||||
def __init__(self, energy_out, mu_out, skewed=False):
|
||||
self.energy_out = energy_out
|
||||
self.mu_out = mu_out
|
||||
self.skewed = skewed
|
||||
|
||||
def to_hdf5(self, group):
|
||||
group.attrs['type'] = np.string_('incoherent_inelastic_discrete')
|
||||
group.create_dataset('energy_out', data=self.energy_out)
|
||||
group.create_dataset('mu_out', data=self.mu_out)
|
||||
group.create_dataset('skewed', data=self.skewed)
|
||||
|
||||
@classmethod
|
||||
def from_hdf5(cls, group):
|
||||
energy_out = group['energy_out'][()]
|
||||
mu_out = group['mu_out'][()]
|
||||
skewed = bool(group['skewed'])
|
||||
return cls(energy_out, mu_out, skewed)
|
||||
Loading…
Add table
Add a link
Reference in a new issue