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