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Better use of NuclideTuple namedtuple in material.py

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This commit is contained in:
Paul Romano 2020-03-25 06:53:14 -05:00
parent 4ad2ad3ab8
commit 175347bbb9
1 changed files with 14 additions and 22 deletions
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36
openmc/material.py
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@ -184,21 +184,17 @@ class Material(IDManagerMixin):
@property
def average_molar_mass(self):
# Get a list of all the nuclides, with elements expanded
nuclide_densities = self.get_nuclide_densities()
# Using the sum of specified atomic or weight amounts as a basis, sum
# the mass and moles of the material
mass = 0.
moles = 0.
for nuc, vals in nuclide_densities.items():
if vals[2] == 'ao':
mass += vals[1] * openmc.data.atomic_mass(nuc)
moles += vals[1]
for nuc in self.nuclides:
if nuc.percent_type == 'ao':
mass += nuc.percent * openmc.data.atomic_mass(nuc.name)
moles += nuc.percent
else:
moles += vals[1] / openmc.data.atomic_mass(nuc)
mass += vals[1]
moles += nuc.percent / openmc.data.atomic_mass(nuc.name)
mass += nuc.percent
# Compute and return the molar mass
return mass / moles
@ -625,8 +621,8 @@ class Material(IDManagerMixin):
# keep ordered dictionary for testing purposes
nuclides = OrderedDict()
for nuclide, density, density_type in self._nuclides:
nuclides[nuclide] = (nuclide, density, density_type)
for nuclide in self._nuclides:
nuclides[nuclide.name] = nuclide
return nuclides
@ -642,9 +638,6 @@ class Material(IDManagerMixin):
"""
# Expand elements in to nuclides
nuclides = self.get_nuclide_densities()
sum_density = False
if self.density_units == 'sum':
sum_density = True
@ -661,16 +654,15 @@ class Material(IDManagerMixin):
density = 1.E-24 * self.density
# For ease of processing split out nuc, nuc_density,
# and nuc_density_type in to separate arrays
# and nuc_density_type into separate arrays
nucs = []
nuc_densities = []
nuc_density_types = []
for nuclide in nuclides.items():
nuc, nuc_density, nuc_density_type = nuclide[1]
nucs.append(nuc)
nuc_densities.append(nuc_density)
nuc_density_types.append(nuc_density_type)
for nuclide in self.nuclides:
nucs.append(nuclide.name)
nuc_densities.append(nuclide.percent)
nuc_density_types.append(nuclide.percent_type)
nucs = np.array(nucs)
nuc_densities = np.array(nuc_densities)
@ -792,7 +784,7 @@ class Material(IDManagerMixin):
def _get_nuclide_xml(self, nuclide):
xml_element = ET.Element("nuclide")
xml_element.set("name", nuclide[0])
xml_element.set("name", nuclide.name)
if nuclide.percent_type == 'ao':
xml_element.set("ao", str(nuclide.percent))