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Change values in dict returned by Material.get_nuclide_atom_densities

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This commit is contained in:
Paul Romano 2022-05-23 14:20:01 -05:00
parent d7a456155f
commit a4f98b489c
7 changed files with 43 additions and 47 deletions
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8
openmc/cell.py
View file

@ -214,8 +214,8 @@ class Cell(IDManagerMixin):
self._atoms = self._fill.get_nuclide_atom_densities()
# Convert to total number of atoms
for key, nuclide in self._atoms.items():
atom = nuclide[1] * self._volume * 1.0e+24
for key, atom_per_bcm in self._atoms.items():
atom = atom_per_bcm * self._volume * 1.0e+24
self._atoms[key] = atom
elif self.fill_type == 'distribmat':
@ -224,12 +224,12 @@ class Cell(IDManagerMixin):
partial_volume = self.volume / len(self.fill)
self._atoms = OrderedDict()
for mat in self.fill:
for key, nuclide in mat.get_nuclide_atom_densities().items():
for key, atom_per_bcm in mat.get_nuclide_atom_densities().items():
# To account for overlap of nuclides between distribmat
# we need to append new atoms to any existing value
# hence it is necessary to ask for default.
atom = self._atoms.setdefault(key, 0)
atom += nuclide[1] * partial_volume * 1.0e+24
atom += atom_per_bcm * partial_volume * 1.0e+24
self._atoms[key] = atom
else:

15
openmc/deplete/operator.py
View file

@ -528,9 +528,9 @@ class Operator(TransportOperator):
"""
mat_id = str(mat.id)
for nuclide, density in mat.get_nuclide_atom_densities().values():
number = density * 1.0e24
self.number.set_atom_density(mat_id, nuclide, number)
for nuclide, atom_per_bcm in mat.get_nuclide_atom_densities().items():
atom_per_cc = atom_per_bcm * 1.0e24
self.number.set_atom_density(mat_id, nuclide, atom_per_cc)
def _set_number_from_results(self, mat, prev_res):
"""Extracts material nuclides and number densities.
@ -556,16 +556,15 @@ class Operator(TransportOperator):
# Merge lists of nuclides, with the same order for every calculation
geom_nuc_densities.update(depl_nuc)
for nuclide in geom_nuc_densities.keys():
for nuclide, atom_per_bcm in geom_nuc_densities.items():
if nuclide in depl_nuc:
concentration = prev_res.get_atoms(mat_id, nuclide)[1][-1]
volume = prev_res[-1].volume[mat_id]
number = concentration / volume
atom_per_cc = concentration / volume
else:
density = geom_nuc_densities[nuclide][1]
number = density * 1.0e24
atom_per_cc = atom_per_bcm * 1.0e24
self.number.set_atom_density(mat_id, nuclide, number)
self.number.set_atom_density(mat_id, nuclide, atom_per_cc)
def initial_condition(self):
"""Performs final setup and returns initial condition.

20
openmc/material.py
View file

@ -259,10 +259,10 @@ class Material(IDManagerMixin):
if self.volume is None:
raise ValueError("Volume must be set in order to determine mass.")
density = 0.0
for nuc, atoms_per_cc in self.get_nuclide_atom_densities().values():
for nuc, atoms_per_bcm in self.get_nuclide_atom_densities().items():
Z = openmc.data.zam(nuc)[0]
if Z >= 90:
density += 1e24 * atoms_per_cc * openmc.data.atomic_mass(nuc) \
density += 1e24 * atoms_per_bcm * openmc.data.atomic_mass(nuc) \
/ openmc.data.AVOGADRO
return density*self.volume
@ -786,11 +786,15 @@ class Material(IDManagerMixin):
"""Returns all nuclides in the material and their atomic densities in
units of atom/b-cm
.. versionchanged:: 0.13.1
The values in the dictionary were changed from a tuple containing
the nuclide name and the density to just the density.
Returns
-------
nuclides : dict
Dictionary whose keys are nuclide names and values are tuples of
(nuclide, density in atom/b-cm)
Dictionary whose keys are nuclide names and values are densities in
[atom/b-cm]
"""
@ -850,7 +854,7 @@ class Material(IDManagerMixin):
nuclides = OrderedDict()
for n, nuc in enumerate(nucs):
nuclides[nuc] = (nuc, nuc_densities[n])
nuclides[nuc] = nuc_densities[n]
return nuclides
@ -870,9 +874,9 @@ class Material(IDManagerMixin):
"""
mass_density = 0.0
for nuc, atoms_per_cc in self.get_nuclide_atom_densities().values():
for nuc, atoms_per_bcm in self.get_nuclide_atom_densities().items():
if nuclide is None or nuclide == nuc:
density_i = 1e24 * atoms_per_cc * openmc.data.atomic_mass(nuc) \
density_i = 1e24 * atoms_per_bcm * openmc.data.atomic_mass(nuc) \
/ openmc.data.AVOGADRO
mass_density += density_i
return mass_density
@ -1092,7 +1096,7 @@ class Material(IDManagerMixin):
nuclides_per_cc = defaultdict(float)
mass_per_cc = defaultdict(float)
for mat, wgt in zip(materials, wgts):
for nuc, atoms_per_bcm in mat.get_nuclide_atom_densities().values():
for nuc, atoms_per_bcm in mat.get_nuclide_atom_densities().items():
nuc_per_cc = wgt*1.e24*atoms_per_bcm
nuclides_per_cc[nuc] += nuc_per_cc
mass_per_cc[nuc] += nuc_per_cc*openmc.data.atomic_mass(nuc) / \

12
openmc/plotter.py
View file

@ -542,15 +542,11 @@ def _calculate_cexs_elem_mat(this, types, temperature=294.,
if isinstance(this, openmc.Material):
# Expand elements in to nuclides with atomic densities
nuclides = this.get_nuclide_atom_densities()
# For ease of processing split out the nuclide and its fraction
nuc_fractions = {nuclide[1][0]: nuclide[1][1]
for nuclide in nuclides.items()}
nuc_fractions = this.get_nuclide_atom_densities()
# Create a dict of [nuclide name] = nuclide object to carry forward
# with a common nuclides format between openmc.Material and
# openmc.Element objects
nuclides = {nuclide[1][0]: nuclide[1][0]
for nuclide in nuclides.items()}
nuclides = {nuclide: nuclide for nuclide in nuc_fractions}
else:
# Expand elements in to nuclides with atomic densities
nuclides = this.expand(1., 'ao', enrichment=enrichment,
@ -885,13 +881,13 @@ def _calculate_mgxs_elem_mat(this, types, library, orders=None,
# Check to see if we have nuclides/elements or a macroscopic object
if this._macroscopic is not None:
# We have macroscopics
nuclides = {this._macroscopic: (this._macroscopic, this.density)}
nuclides = {this._macroscopic: this.density}
else:
# Expand elements in to nuclides with atomic densities
nuclides = this.get_nuclide_atom_densities()
# For ease of processing split out nuc and nuc_density
nuc_fraction = [nuclide[1][1] for nuclide in nuclides.items()]
nuc_fraction = list(nuclides.values())
else:
T = temperature
# Expand elements in to nuclides with atomic densities

2
tests/unit_tests/test_deplete_activation.py
View file

@ -92,7 +92,7 @@ def test_activation(run_in_tmpdir, model, reaction_rate_mode, reaction_rate_opts
w = model.geometry.get_materials_by_name('tungsten')[0]
atom_densities = w.get_nuclide_atom_densities()
atom_per_cc = 1e24 * atom_densities['W186'][1] # Density in atom/cm^3
atom_per_cc = 1e24 * atom_densities['W186'] # Density in atom/cm^3
n0 = atom_per_cc * w.volume # Absolute number of atoms
# Pick a random irradiation time and then determine necessary source rate to

15
tests/unit_tests/test_material.py
View file

@ -100,7 +100,7 @@ def test_add_elements_by_formula():
m.add_elements_from_formula('Li4SiO4')
# checking the ratio of elements is 4:1:4 for Li:Si:O
elem = defaultdict(float)
for nuclide, adens in m.get_nuclide_atom_densities().values():
for nuclide, adens in m.get_nuclide_atom_densities().items():
if nuclide.startswith("Li"):
elem["Li"] += adens
if nuclide.startswith("Si"):
@ -117,7 +117,7 @@ def test_add_elements_by_formula():
'O16': 0.443386, 'O17': 0.000168}
nuc_dens = m.get_nuclide_atom_densities()
for nuclide in ref_dens:
assert nuc_dens[nuclide][1] == pytest.approx(ref_dens[nuclide], 1e-2)
assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2)
# testing the correct nuclides are added to the Material when enriched
m = openmc.Material()
@ -129,7 +129,7 @@ def test_add_elements_by_formula():
'O16': 0.443386, 'O17': 0.000168}
nuc_dens = m.get_nuclide_atom_densities()
for nuclide in ref_dens:
assert nuc_dens[nuclide][1] == pytest.approx(ref_dens[nuclide], 1e-2)
assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2)
# testing the use of brackets
m = openmc.Material()
@ -137,7 +137,7 @@ def test_add_elements_by_formula():
# checking the ratio of elements is 2:2:6 for Mg:N:O
elem = defaultdict(float)
for nuclide, adens in m.get_nuclide_atom_densities().values():
for nuclide, adens in m.get_nuclide_atom_densities().items():
if nuclide.startswith("Mg"):
elem["Mg"] += adens
if nuclide.startswith("N"):
@ -155,7 +155,7 @@ def test_add_elements_by_formula():
'O16': 0.599772, 'O17': 0.000227}
nuc_dens = m.get_nuclide_atom_densities()
for nuclide in ref_dens:
assert nuc_dens[nuclide][1] == pytest.approx(ref_dens[nuclide], 1e-2)
assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2)
# testing non integer multiplier results in a value error
m = openmc.Material()
@ -289,8 +289,7 @@ def test_get_nuclide_densities(uo2):
def test_get_nuclide_atom_densities(uo2):
nucs = uo2.get_nuclide_atom_densities()
for nuc, density in nucs.values():
for nuc, density in uo2.get_nuclide_atom_densities().items():
assert nuc in ('U235', 'O16')
assert density > 0
@ -341,7 +340,7 @@ def test_borated_water():
'O16':2.4672e-02}
nuc_dens = m.get_nuclide_atom_densities()
for nuclide in ref_dens:
assert nuc_dens[nuclide][1] == pytest.approx(ref_dens[nuclide], 1e-2)
assert nuc_dens[nuclide] == pytest.approx(ref_dens[nuclide], 1e-2)
assert m.id == 50
# Test the Celsius conversion.

18
tests/unit_tests/test_model.py
View file

@ -391,16 +391,14 @@ def test_py_lib_attributes(run_in_tmpdir, pin_model_attributes, mpi_intracomm):
assert openmc.lib.materials[1].get_density('atom/b-cm') == \
pytest.approx(0.06891296988603757, abs=1e-13)
mat_a_dens = np.sum(
[v[1] for v in test_model.materials[0].
get_nuclide_atom_densities().values()])
list(test_model.materials[0].get_nuclide_atom_densities().values()))
assert mat_a_dens == pytest.approx(0.06891296988603757, abs=1e-8)
# Change the density
test_model.update_densities(['UO2'], 2.)
assert openmc.lib.materials[1].get_density('atom/b-cm') == \
pytest.approx(2., abs=1e-13)
mat_a_dens = np.sum(
[v[1] for v in test_model.materials[0].
get_nuclide_atom_densities().values()])
list(test_model.materials[0].get_nuclide_atom_densities().values()))
assert mat_a_dens == pytest.approx(2., abs=1e-8)
# Now lets do the cell temperature updates.
@ -441,7 +439,7 @@ def test_deplete(run_in_tmpdir, pin_model_attributes, mpi_intracomm):
test_model = openmc.Model(geom, mats, settings, tals, plots)
initial_mat = mats[0].clone()
initial_u = initial_mat.get_nuclide_atom_densities()['U235'][1]
initial_u = initial_mat.get_nuclide_atom_densities()['U235']
# Note that the chain file includes only U-235 fission to a stable Xe136 w/
# a yield of 100%. Thus all the U235 we lose becomes Xe136
@ -453,8 +451,8 @@ def test_deplete(run_in_tmpdir, pin_model_attributes, mpi_intracomm):
operator_kwargs=op_kwargs,
power=1., output=False)
# Get the new Xe136 and U235 atom densities
after_xe = mats[0].get_nuclide_atom_densities()['Xe136'][1]
after_u = mats[0].get_nuclide_atom_densities()['U235'][1]
after_xe = mats[0].get_nuclide_atom_densities()['Xe136']
after_u = mats[0].get_nuclide_atom_densities()['U235']
assert after_xe + after_u == pytest.approx(initial_u, abs=1e-15)
assert test_model.is_initialized is False
@ -462,7 +460,7 @@ def test_deplete(run_in_tmpdir, pin_model_attributes, mpi_intracomm):
mats[0].nuclides.clear()
densities = initial_mat.get_nuclide_atom_densities()
tot_density = 0.
for nuc, density in densities.values():
for nuc, density in densities.items():
mats[0].add_nuclide(nuc, density)
tot_density += density
mats[0].set_density('atom/b-cm', tot_density)
@ -473,8 +471,8 @@ def test_deplete(run_in_tmpdir, pin_model_attributes, mpi_intracomm):
operator_kwargs=op_kwargs,
power=1., output=False)
# Get the new Xe136 and U235 atom densities
after_lib_xe = mats[0].get_nuclide_atom_densities()['Xe136'][1]
after_lib_u = mats[0].get_nuclide_atom_densities()['U235'][1]
after_lib_xe = mats[0].get_nuclide_atom_densities()['Xe136']
after_lib_u = mats[0].get_nuclide_atom_densities()['U235']
assert after_lib_xe + after_lib_u == pytest.approx(initial_u, abs=1e-15)
assert test_model.is_initialized is True