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Add support for 'distribmat' cells to Cell.atoms
Provide missing atoms entry in Cell Attributes Create docstring for Cell.atoms
This commit is contained in:
Mikolaj Adam Kowalski
parent
36512e3096
commit
023f9e4690
2 changed files with 77 additions and 24 deletions
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@ -86,7 +86,12 @@ class Cell(IDManagerMixin):
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volume : float
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Volume of the cell in cm^3. This can either be set manually or
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calculated in a stochastic volume calculation and added via the
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:meth:`Cell.add_volume_information` method.
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:meth:`Cell.add_volume_information` method. For 'distribmat' cells
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it is a total volume of all instances.
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atoms : dict
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Mapping of nuclides to total number of atoms for each nuclide present
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in the cell, or all its instances for 'sdistribmat' fill. For example,
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{'U235': 1.0e22, 'U238': 5.0e22, ...}.
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"""
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@ -189,6 +194,21 @@ class Cell(IDManagerMixin):
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@property
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def atoms(self):
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""" Get total number of atoms of each nuclide in the cell
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Returns
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-------
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atoms: collections.OrderedDict
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Dictionary which keys are nuclides and values the number of atoms.
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For example, {'H1':1.0e22, 'O16':0.5e22, ...}
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Raises
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------
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ValueError
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If total volume of the cell is not set
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ValueError
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If cell is filled with Universe, Lattice or Void
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"""
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if self._atoms is None:
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if self._volume is None:
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msg = ('Cannot calculate atoms content becouse no volume '
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@ -201,10 +221,10 @@ class Cell(IDManagerMixin):
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'Material must be set to calculate atoms content.')
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raise ValueError(msg)
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elif self.fill_type != 'material':
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msg = ('Universe, Lattice and Distributed Material cells can '
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'contain multiple materials. Atoms content must be '
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'calculated with stochastic volume calculation')
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elif self.fill_type in ['lattice', 'universe']:
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msg = ('Universe and Lattice cells can contain multiple '
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'materials in diffrent proportions. Atoms content must '
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'be calculated with stochastic volume calculation')
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raise ValueError(msg)
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elif self.fill_type == 'material':
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@ -213,8 +233,23 @@ class Cell(IDManagerMixin):
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# Convert to total number of atoms
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for key, nuclide in self._atoms.items():
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atom_num = nuclide[1] * self._volume * 1.0E+24
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self._atoms[key] = (nuclide[0], atom_num)
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atom = nuclide[1] * self._volume * 1.0e+24
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self._atoms[key] = atom
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elif self.fill_type == 'distribmat':
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# Assumes that volume is total volume of all instances
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# Also assumes that all instances have the same volume
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partial_volume = self.volume / len(self.fill)
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self._atoms = OrderedDict()
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for mat in self.fill:
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for key, nuclide in mat.get_nuclide_atom_densities().items():
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# To account for overlap of nuclides between distribmat
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# we need to append new atoms # to any existing value
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# hence it is necessary to ask for default.
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atom = self._atoms.setdefault(key, 0)
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atom += nuclide[1] * partial_volume * 1.0e+24
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self._atoms[key] = atom
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else:
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msg = 'Unrecognised fill_type:{}'.format(self.fill_type)
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raise ValueError(msg)
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@ -144,7 +144,7 @@ def test_volume_setting():
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c.volume = u.ufloat(-0.05, 0.1)
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def test_atoms_of_material_cell(uo2, water):
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def test_atoms_material_cell(uo2, water):
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""" Test if correct number of atoms is returned.
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Also check if Cell.atoms still works after volume/material was changed
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"""
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@ -153,12 +153,12 @@ def test_atoms_of_material_cell(uo2, water):
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expected_nucs = ['U235', 'O16']
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# Precalculate the expected number of atoms
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molarMass = ((atomic_mass('U235') + 2 * atomic_mass('O16'))/3)
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M = ((atomic_mass('U235') + 2 * atomic_mass('O16'))/3)
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expected_atoms = list()
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expected_atoms.append(1/3 * uo2.density/molarMass * AVOGADRO * 2.0) # U235
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expected_atoms.append(2/3 * uo2.density/molarMass * AVOGADRO * 2.0) # O16
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expected_atoms.append(1/3 * uo2.density/M * AVOGADRO * 2.0) # U235
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expected_atoms.append(2/3 * uo2.density/M * AVOGADRO * 2.0) # O16
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tuples = list(c.atoms.values())
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tuples = list(c.atoms.items())
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for nuc, atom_num, t in zip(expected_nucs, expected_atoms, tuples):
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assert nuc == t[0]
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assert atom_num == t[1]
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@ -166,10 +166,10 @@ def test_atoms_of_material_cell(uo2, water):
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# Change volume and check if OK
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c.volume = 3.0
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expected_atoms = list()
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expected_atoms.append(1/3 * uo2.density/molarMass * AVOGADRO * 3.0) # U235
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expected_atoms.append(2/3 * uo2.density/molarMass * AVOGADRO * 3.0) # O16
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expected_atoms.append(1/3 * uo2.density/M * AVOGADRO * 3.0) # U235
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expected_atoms.append(2/3 * uo2.density/M * AVOGADRO * 3.0) # O16
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tuples = list(c.atoms.values())
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tuples = list(c.atoms.items())
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for nuc, atom_num, t in zip(expected_nucs, expected_atoms, tuples):
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assert nuc == t[0]
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assert atom_num == pytest.approx(t[1], rel=TOL)
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@ -177,12 +177,35 @@ def test_atoms_of_material_cell(uo2, water):
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# Change material and check if OK
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c.fill = water
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expected_nucs = ['H1', 'O16']
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molarMass = ((2 * atomic_mass('H1') + atomic_mass('O16'))/3)
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M = ((2 * atomic_mass('H1') + atomic_mass('O16'))/3)
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expected_atoms = list()
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expected_atoms.append(2/3 * water.density/molarMass * AVOGADRO * 3.0) # H1
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expected_atoms.append(1/3 * water.density/molarMass * AVOGADRO * 3.0) # O16
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expected_atoms.append(2/3 * water.density/M * AVOGADRO * 3.0) # H1
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expected_atoms.append(1/3 * water.density/M * AVOGADRO * 3.0) # O16
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tuples = list(c.atoms.values())
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tuples = list(c.atoms.items())
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for nuc, atom_num, t in zip(expected_nucs, expected_atoms, tuples):
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assert nuc == t[0]
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assert atom_num == pytest.approx(t[1], rel=TOL)
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def test_atoms_distribmat_cell(uo2, water):
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""" Test if correct number of atoms is returned for a cell with
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'distribmat' fill
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"""
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c = openmc.Cell(fill=[uo2, water])
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c.volume = 6.0
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# Calculate the expected number of atoms
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expected_nucs = ['U235', 'O16', 'H1']
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M_uo2 = ((atomic_mass('U235') + 2 * atomic_mass('O16'))/3)
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M_water = ((2 * atomic_mass('H1') + atomic_mass('O16'))/3)
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expected_atoms = list()
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expected_atoms.append(1/3 * uo2.density/M_uo2 * AVOGADRO * 3.0) # U235
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expected_atoms.append(2/3 * uo2.density/M_uo2 * AVOGADRO * 3.0 +
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1/3 * water.density/M_water * AVOGADRO * 3.0) # O16
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expected_atoms.append(2/3 * water.density/M_water * AVOGADRO * 3.0) # H1
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tuples = list(c.atoms.items())
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for nuc, atom_num, t in zip(expected_nucs, expected_atoms, tuples):
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assert nuc == t[0]
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assert atom_num == pytest.approx(t[1], rel=TOL)
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@ -191,11 +214,6 @@ def test_atoms_of_material_cell(uo2, water):
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def test_atoms_errors(cell_with_lattice):
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cells, mats, univ, lattice = cell_with_lattice
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# Distributed Material
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with pytest.raises(ValueError):
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cells[0].volume = 2
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cells[0].atoms
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# Material Cell with no Volume
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with pytest.raises(ValueError):
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cells[1].atoms
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