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Updated openmc-ace-to-hdf5 to generate the libraries for us and fixed bugs as found when developing that script. Also updated the Format description in nuclear_data.rst
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Adam Nelson
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5 changed files with 55 additions and 39 deletions
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@ -16,7 +16,7 @@ Incident Neutron Data
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- **metastable** (*int*) -- Metastable state (0=ground, 1=first
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excited, etc.)
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- **atomic_weight_ratio** (*double*) -- Mass in units of neutron masses
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- **temperature** (*double*) -- Temperature in MeV
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- **kTs** (*double[]*) -- Temperatures (in MeV) contained in the library
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- **n_reaction** (*int*) -- Number of reactions
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:Datasets: - **energy** (*double[]*) -- Energy points at which cross sections are tabulated
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@ -26,13 +26,20 @@ Incident Neutron Data
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:Attributes: - **mt** (*int*) -- ENDF MT reaction number
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- **label** (*char[]*) -- Name of the reaction
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- **Q_value** (*double*) -- Q value in MeV
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- **threshold_idx** (*int*) -- Index on the energy grid that the
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reaction threshold corresponds to
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- **center_of_mass** (*int*) -- Whether the reference frame for
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scattering is center-of-mass (1) or laboratory (0)
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- **n_product** (*int*) -- Number of reaction products
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:Datasets: - **xs** (*double[]*) -- Cross section values tabulated against the nuclide energy grid
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**/<nuclide name>/reactions/reaction_<mt>/<TTTK>/**
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<TTTK> is the temperature in Kelvin, rounded to the nearest integer, of the
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temperature-dependent data set. For example, the data set corresponding to
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300 Kelvin would be located at `300K`.
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:Attributes: - **threshold_idx** (*int*) -- Index on the energy grid that the
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reaction threshold corresponds to for temperature TTT (in Kelvin)
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:Datasets: - **xs** (*double[]*) -- Cross section values tabulated against the nuclide energy grid for temperature TTT (in Kelvin)
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**/<nuclide name>/reactions/reaction_<mt>/product_<j>/**
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@ -92,32 +99,39 @@ Thermal Neutron Scattering Data
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**/<thermal name>/**
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:Attributes: - **atomic_weight_ratio** (*double*) -- Mass in units of neutron masses
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- **temperature** (*double*) -- Temperature in MeV
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- **kTs** (*double[]*) -- Temperatures (in MeV) contained in the library
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- **zaids** (*int[]*) -- ZAID identifiers for which the thermal
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scattering data applies to
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**/<thermal name>/elastic/**
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:Datasets: - **xs** (:ref:`tabulated <1d_tabulated>`) -- Thermal inelastic
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scattering cross section
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- **mu_out** (*double[][]*) -- Distribution of outgoing energies
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and angles for coherent elastic scattering
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**/<thermal name>/inelastic/**
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:Attributes:
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- **secondary_mode** (*char[]*) -- Indicates how the inelastic
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outgoing angle-energy distributions are represented ('equal',
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'skewed', or 'continuous').
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**/<thermal name>/elastic/<TTTK>/**
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<TTTK> is the temperature in Kelvin, rounded to the nearest integer, of the
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temperature-dependent data set. For example, the data set corresponding to
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300 Kelvin would be located at `300K`.
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:Datasets: - **xs** (:ref:`tabulated <1d_tabulated>`) -- Thermal inelastic
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scattering cross section
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scattering cross section for temperature TTT (in Kelvin)
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- **mu_out** (*double[][]*) -- Distribution of outgoing energies
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and angles for coherent elastic scattering for temperature TTT
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(in Kelvin)
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**/<thermal name>/inelastic/<TTTK>/**
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<TTTK> is the temperature in Kelvin, rounded to the nearest integer, of the
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temperature-dependent data set. For example, the data set corresponding to
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300 Kelvin would be located at `300K`.
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:Datasets: - **xs** (:ref:`tabulated <1d_tabulated>`) -- Thermal inelastic
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scattering cross section for temperature TTT (in Kelvin)
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- **energy_out** (*double[][]*) -- Distribution of outgoing
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energies for each incoming energy. Only present if secondary mode
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is not continuous.
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energies for each incoming energy for temperature TTT (in Kelvin).
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Only present if secondary mode is not continuous.
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- **mu_out** (*double[][][]*) -- Distribution of scattering cosines
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for each pair of incoming and outgoing energies. Only present if
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secondary mode is not continuous.
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for each pair of incoming and outgoing energies. for temperature
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TTT (in Kelvin). Only present if secondary mode is not continuous.
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If the secondary mode is continuous, the outgoing energy-angle distribution is
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given as a :ref:`correlated angle-energy distribution
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@ -150,7 +150,7 @@ class IncidentNeutron(EqualityMixin):
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self.metastable = metastable
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self.atomic_weight_ratio = atomic_weight_ratio
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self.kTs = kTs
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self.temperatures = ["{0:.1f}K".format(kT_to_K(kT)) for kT in kTs]
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self.temperatures = [str(int(round(kT_to_K(kT)))) + "K" for kT in kTs]
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self.energy = {}
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self._fission_energy = None
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self.reactions = OrderedDict()
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@ -300,7 +300,7 @@ class IncidentNeutron(EqualityMixin):
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if ace.temperature not in self.kTs:
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if name == self.name:
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# Add temperature and kTs
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strT = "{0:.1f}K".format(kT_to_K(ace.temperature))
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strT = str(int(round(kT_to_K(ace.temperature)))) + "K"
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self.temperatures.append(strT)
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self.kTs.append(ace.temperature)
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# Read energy grid
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@ -458,7 +458,7 @@ class IncidentNeutron(EqualityMixin):
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metastable = group.attrs['metastable']
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atomic_weight_ratio = group.attrs['atomic_weight_ratio']
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kTs = group.attrs['kTs'].tolist()
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temperatures = ["{0:.1f}K".format(kT_to_K(kT)) for kT in kTs]
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temperatures = [str(int(round(kT_to_K(kT)))) + "K" for kT in kTs]
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data = cls(name, atomic_number, mass_number, metastable,
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atomic_weight_ratio, kTs)
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@ -544,7 +544,8 @@ class IncidentNeutron(EqualityMixin):
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# Assign temperature to the running list
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kTs = [ace.temperature]
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temperatures = ["{0:.1f}K".format(kT_to_K(ace.temperature))]
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temperatures = [str(int(round(kT_to_K(ace.temperature)))) + "K"]
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# If mass number hasn't been specified, make an educated guess
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zaid, xs = ace.name.split('.')
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@ -488,7 +488,7 @@ class Reaction(EqualityMixin):
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# Convert data temperature to a "300.0K" number for indexing
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# temperature data
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strT = "{0:.1f}K".format(kT_to_K(ace.temperature))
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strT = str(int(round(kT_to_K(ace.temperature)))) + "K"
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if i_reaction > 0:
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mt = int(ace.xss[ace.jxs[3] + i_reaction - 1])
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@ -92,7 +92,6 @@ class CoherentElastic(EqualityMixin):
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idx = np.searchsorted(self.bragg_edges, E)
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return self.factors[idx] / E
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def __len__(self):
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return len(self.bragg_edges)
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@ -192,7 +191,7 @@ class ThermalScattering(EqualityMixin):
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self.name = name
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self.atomic_weight_ratio = atomic_weight_ratio
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self.kTs = kTs
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self.temperatures = ["{0:.1f}K".format(kT_to_K(kT)) for kT in kTs]
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self.temperatures = [str(int(round(kT_to_K(kT)))) + "K" for kT in kTs]
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self.elastic_xs = {}
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self.elastic_mu_out = {}
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self.inelastic_xs = {}
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@ -303,7 +302,7 @@ class ThermalScattering(EqualityMixin):
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if ace.temperature not in self.kTs:
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if name == self.name:
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# Add temperature and kTs
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strT = "{0:.1f}K".format(kT_to_K(ace.temperature))
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strT = str(int(round(kT_to_K(ace.temperature)))) + "K"
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self.temperatures.append(strT)
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self.kTs.append(ace.temperature)
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@ -438,7 +437,7 @@ class ThermalScattering(EqualityMixin):
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name = group.name[1:]
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atomic_weight_ratio = group.attrs['atomic_weight_ratio']
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kTs = group.attrs['kTs'].tolist()
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temperatures = ["{0:.1f}K".format(kT_to_K(kT)) for kT in kTs]
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temperatures = [str(int(round(kT_to_K(kT)))) + "K" for kT in kTs]
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table = cls(name, atomic_weight_ratio, kTs)
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table.zaids = group.attrs['zaids']
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@ -526,7 +525,7 @@ class ThermalScattering(EqualityMixin):
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# Assign temperature to the running list
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kTs = [ace.temperature]
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temperatures = ["{0:.1f}K".format(kT_to_K(ace.temperature))]
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temperatures = [str(int(round(kT_to_K(ace.temperature)))) + "K"]
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table = cls(name, ace.atomic_weight_ratio, kTs)
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@ -130,14 +130,12 @@ for filename in ace_libraries:
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if xs.endswith('c'):
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# Continuous-energy neutron data
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if name not in nuclides:
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neutron = openmc.data.IncidentNeutron.from_ace(
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try:
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neutron = openmc.data.IncidentNeutron.from_ace(
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table, args.metastable)
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# try:
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# neutron = openmc.data.IncidentNeutron.from_ace(
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# table, args.metastable)
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# except Exception as e:
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# print('Failed to convert {}: {}'.format(table.name, e))
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# continue
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except Exception as e:
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print('Failed to convert {}: {}'.format(table.name, e))
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continue
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# Fission energy release data, if available
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if args.fission_energy_release is not None:
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@ -172,7 +170,11 @@ for filename in ace_libraries:
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elif xs.endswith('t'):
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# Thermal scattering data
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if name not in nuclides:
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thermal = openmc.data.ThermalScattering.from_ace(table)
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try:
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thermal = openmc.data.ThermalScattering.from_ace(table)
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except Exception as e:
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print('Failed to convert {}: {}'.format(table.name, e))
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continue
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print('Converting {} (ACE) to {} (HDF5)'.format(table.name,
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thermal.name))
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