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added to_hdf5 for atomic relaxation

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liangjg 2019-03-20 11:01:06 -04:00
parent 69e1a9d30d
commit 0661082337
1 changed files with 16 additions and 22 deletions
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38
openmc/data/photon.py
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@ -369,24 +369,28 @@ class AtomicRelaxation(EqualityMixin):
return cls(binding_energy, num_electrons, transitions)
def to_hdf5(self, group):
def to_hdf5(self, group, shell):
"""Write atomic relaxation data to an HDF5 group
Parameters
----------
group : h5py.Group
HDF5 group to write to
shell : str
The subshell to write data for
"""
group.attrs['mt'] = self.mt
if self.mt in REACTION_NAME:
group.attrs['label'] = np.string_(REACTION_NAME[self.mt])
else:
group.attrs['label'] = np.string_(self.mt)
group.attrs['Q_value'] = self.q_value
group.attrs['center_of_mass'] = 1 if self.center_of_mass else 0
group.attrs['redundant'] = 1 if self.redundant else 0
# Write subshell binding energy and number of electrons
group.attrs['binding_energy'] = self.binding_energy[shell]
group.attrs['num_electrons'] = self.num_electrons[shell]
# Write transition data with replacements
if shell in self.transitions:
shell_values = [None] + _SUBSHELLS
df = self.transitions[shell].replace(
shell_values, range(len(shell_values)))
group.create_dataset('transitions', data=df.values.astype(float))
class IncidentPhoton(EqualityMixin):
@ -849,7 +853,6 @@ class IncidentPhoton(EqualityMixin):
# Write photoionization cross sections
shell_group = group.create_group('subshells')
designators = []
shell_values = [None] + _SUBSHELLS
for mt, rx in self.reactions.items():
if mt >= 534 and mt <= 572:
# Get name of subshell
@ -857,18 +860,9 @@ class IncidentPhoton(EqualityMixin):
designators.append(shell)
sub_group = shell_group.create_group(shell)
if self.atomic_relaxation is not None:
relax = self.atomic_relaxation
# Write subshell binding energy and number of electrons
sub_group.attrs['binding_energy'] = relax.binding_energy[shell]
sub_group.attrs['num_electrons'] = relax.num_electrons[shell]
# Write transition data with replacements
if shell in relax.transitions:
df = relax.transitions[shell].replace(
shell_values, range(len(shell_values)))
sub_group.create_dataset(
'transitions', data=df.values.astype(float))
# Write atomic relaxation
if shell in self.atomic_relaxation.subshells:
self.atomic_relaxation.to_hdf5(sub_group, shell)
# Determine threshold
threshold = rx.xs.x[0]