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Changes in data/photon.py from PullRequest Inc. review

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This commit is contained in:
Paul Romano 2020-04-15 07:00:08 -05:00
parent bea3e07fea
commit a54cb56325
4 changed files with 70 additions and 63 deletions
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2
openmc/data/multipole.py
View file

@ -505,7 +505,7 @@ class WindowedMultipole(EqualityMixin):
----------
path : str
Path to write HDF5 file to
mode : {'r', r+', 'w', 'x', 'a'}
mode : {'r+', 'w', 'x', 'a'}
Mode that is used to open the HDF5 file. This is the second argument
to the :class:`h5py.File` constructor.
libver : {'earliest', 'latest'}

2
openmc/data/neutron.py
View file

@ -410,7 +410,7 @@ class IncidentNeutron(EqualityMixin):
----------
path : str
Path to write HDF5 file to
mode : {'r', 'r+', 'w', 'x', 'a'}
mode : {'r+', 'w', 'x', 'a'}
Mode that is used to open the HDF5 file. This is the second argument
to the :class:`h5py.File` constructor.
libver : {'earliest', 'latest'}

127
openmc/data/photon.py
View file

@ -676,8 +676,10 @@ class IncidentPhoton(EqualityMixin):
"""
if isinstance(group_or_filename, h5py.Group):
group = group_or_filename
need_to_close = False
else:
h5file = h5py.File(str(group_or_filename), 'r')
need_to_close = True
# Make sure version matches
if 'version' in h5file.attrs:
@ -738,6 +740,10 @@ class IncidentPhoton(EqualityMixin):
'num_electrons', 'photon_energy'):
data.bremsstrahlung[key] = rgroup[key][()]
# If HDF5 file was opened here, make sure it gets closed
if need_to_close:
h5file.close()
return data
def export_to_hdf5(self, path, mode='a', libver='earliest'):
@ -747,7 +753,7 @@ class IncidentPhoton(EqualityMixin):
----------
path : str
Path to write HDF5 file to
mode : {'r', 'r+', 'w', 'x', 'a'}
mode : {'r+', 'w', 'x', 'a'}
Mode that is used to open the HDF5 file. This is the second argument
to the :class:`h5py.File` constructor.
libver : {'earliest', 'latest'}
@ -755,69 +761,69 @@ class IncidentPhoton(EqualityMixin):
that are less backwards compatible but have performance benefits.
"""
# Open file and write version
f = h5py.File(str(path), mode, libver=libver)
f.attrs['filetype'] = np.string_('data_photon')
if 'version' not in f.attrs:
f.attrs['version'] = np.array(HDF5_VERSION)
with h5py.File(str(path), mode, libver=libver) as f:
# Write filetype and version
f.attrs['filetype'] = np.string_('data_photon')
if 'version' not in f.attrs:
f.attrs['version'] = np.array(HDF5_VERSION)
group = f.create_group(self.name)
group.attrs['Z'] = Z = self.atomic_number
group = f.create_group(self.name)
group.attrs['Z'] = Z = self.atomic_number
# Determine union energy grid
union_grid = np.array([])
for rx in self:
union_grid = np.union1d(union_grid, rx.xs.x)
group.create_dataset('energy', data=union_grid)
# Determine union energy grid
union_grid = np.array([])
for rx in self:
union_grid = np.union1d(union_grid, rx.xs.x)
group.create_dataset('energy', data=union_grid)
# Write cross sections
shell_group = group.create_group('subshells')
designators = []
for mt, rx in self.reactions.items():
name, key = _REACTION_NAME[mt]
if mt in (502, 504, 515, 517, 522, 525):
sub_group = group.create_group(key)
elif mt >= 534 and mt <= 572:
# Subshell
designators.append(key)
sub_group = shell_group.create_group(key)
# Write cross sections
shell_group = group.create_group('subshells')
designators = []
for mt, rx in self.reactions.items():
name, key = _REACTION_NAME[mt]
if mt in (502, 504, 515, 517, 522, 525):
sub_group = group.create_group(key)
elif mt >= 534 and mt <= 572:
# Subshell
designators.append(key)
sub_group = shell_group.create_group(key)
# Write atomic relaxation
if self.atomic_relaxation is not None:
if key in self.atomic_relaxation.subshells:
self.atomic_relaxation.to_hdf5(sub_group, key)
else:
continue
rx.to_hdf5(sub_group, union_grid, Z)
shell_group.attrs['designators'] = np.array(designators, dtype='S')
# Write Compton profiles
if self.compton_profiles:
compton_group = group.create_group('compton_profiles')
profile = self.compton_profiles
compton_group.create_dataset('num_electrons',
data=profile['num_electrons'])
compton_group.create_dataset('binding_energy',
data=profile['binding_energy'])
# Get electron momentum values
compton_group.create_dataset('pz', data=profile['J'][0].x)
# Create/write 2D array of profiles
J = np.array([Jk.y for Jk in profile['J']])
compton_group.create_dataset('J', data=J)
# Write bremsstrahlung
if self.bremsstrahlung:
brem_group = group.create_group('bremsstrahlung')
for key, value in self.bremsstrahlung.items():
if key == 'I':
brem_group.attrs[key] = value
# Write atomic relaxation
if self.atomic_relaxation is not None:
if key in self.atomic_relaxation.subshells:
self.atomic_relaxation.to_hdf5(sub_group, key)
else:
brem_group.create_dataset(key, data=value)
continue
rx.to_hdf5(sub_group, union_grid, Z)
shell_group.attrs['designators'] = np.array(designators, dtype='S')
# Write Compton profiles
if self.compton_profiles:
compton_group = group.create_group('compton_profiles')
profile = self.compton_profiles
compton_group.create_dataset('num_electrons',
data=profile['num_electrons'])
compton_group.create_dataset('binding_energy',
data=profile['binding_energy'])
# Get electron momentum values
compton_group.create_dataset('pz', data=profile['J'][0].x)
# Create/write 2D array of profiles
J = np.array([Jk.y for Jk in profile['J']])
compton_group.create_dataset('J', data=J)
# Write bremsstrahlung
if self.bremsstrahlung:
brem_group = group.create_group('bremsstrahlung')
for key, value in self.bremsstrahlung.items():
if key == 'I':
brem_group.attrs[key] = value
else:
brem_group.create_dataset(key, data=value)
def _add_bremsstrahlung(self):
"""Add the data used in the thick-target bremsstrahlung approximation
@ -837,7 +843,8 @@ class IncidentPhoton(EqualityMixin):
}
filename = os.path.join(os.path.dirname(__file__), 'BREMX.DAT')
brem = open(filename, 'r').read().split()
with open(filename, 'r') as fh:
brem = fh.read().split()
# Incident electron kinetic energy grid in eV
_BREMSSTRAHLUNG['electron_energy'] = np.logspace(3, 9, 200)

2
openmc/data/thermal.py
View file

@ -444,7 +444,7 @@ class ThermalScattering(EqualityMixin):
----------
path : str
Path to write HDF5 file to
mode : {'r', r+', 'w', 'x', 'a'}
mode : {'r+', 'w', 'x', 'a'}
Mode that is used to open the HDF5 file. This is the second argument
to the :class:`h5py.File` constructor.
libver : {'earliest', 'latest'}