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Auto-expand elements at the time they are added to a material
This commit is contained in:
Paul Romano
parent
9c182ece34
commit
2b6cd880f1
3 changed files with 29 additions and 153 deletions
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@ -65,8 +65,8 @@ class Element(str):
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-------
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isotopes : list
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Naturally-occurring isotopes of the element. Each item of the list
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is a tuple consisting of an openmc.Nuclide instance and the natural
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abundance of the isotope.
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is a tuple consisting of a nuclide string, the atom/weight percent,
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and the string 'ao' or 'wo'.
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Notes
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-----
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@ -205,7 +205,6 @@ class Element(str):
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# Create a list of the isotopes in this element
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isotopes = []
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for nuclide, abundance in abundances.items():
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nuc = openmc.Nuclide(nuclide)
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isotopes.append((nuc, percent * abundance, percent_type))
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isotopes.append((nuclide, percent * abundance, percent_type))
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return isotopes
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@ -55,14 +55,9 @@ class Material(IDManagerMixin):
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depletable : bool
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Indicate whether the material is depletable. This attribute can be used
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by downstream depletion applications.
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elements : list of tuple
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List in which each item is a 4-tuple consisting of an
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:class:`openmc.Element` instance, the percent density, the percent
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type ('ao' or 'wo'), and enrichment.
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nuclides : list of tuple
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List in which each item is a 3-tuple consisting of an
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:class:`openmc.Nuclide` instance, the percent density, and the percent
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type ('ao' or 'wo').
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List in which each item is a 3-tuple consisting of a nuclide string, the
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percent density, and the percent type ('ao' or 'wo').
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isotropic : list of str
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Nuclides for which elastic scattering should be treated as though it
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were isotropic in the laboratory system.
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@ -107,9 +102,6 @@ class Material(IDManagerMixin):
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# (only one is allowed, hence this is different than _nuclides, etc)
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self._macroscopic = None
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# A list of tuples (element, percent, percent type, enrichment)
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self._elements = []
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# If specified, a list of table names
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self._sab = []
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@ -143,16 +135,6 @@ class Material(IDManagerMixin):
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string += '{: <16}\n'.format('\tMacroscopic Data')
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string += '{: <16}'.format('\t{}'.format(self._macroscopic))
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string += '{: <16}\n'.format('\tElements')
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for element, percent, percent_type, enr in self._elements:
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string += '{: <16}'.format('\t{}'.format(element))
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if enr is None:
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string += '=\t{: <12} [{}]\n'.format(percent, percent_type)
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else:
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string += '=\t{: <12} [{}] @ {} w/o enrichment\n'\
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.format(percent, percent_type, enr)
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return string
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@property
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@ -190,10 +172,6 @@ class Material(IDManagerMixin):
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'the Geometry.determine_paths() method.')
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return self._num_instances
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@property
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def elements(self):
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return self._elements
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@property
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def nuclides(self):
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return self._nuclides
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@ -387,7 +365,7 @@ class Material(IDManagerMixin):
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Parameters
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----------
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nuclide : str or openmc.Nuclide
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nuclide : str
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Nuclide to add
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percent : float
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Atom or weight percent
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@ -401,9 +379,9 @@ class Material(IDManagerMixin):
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'macroscopic data-set has already been added'.format(self._id)
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raise ValueError(msg)
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if not isinstance(nuclide, string_types + (openmc.Nuclide,)):
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if not isinstance(nuclide, string_types):
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msg = 'Unable to add a Nuclide to Material ID="{}" with a ' \
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'non-Nuclide value "{}"'.format(self._id, nuclide)
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'non-string value "{}"'.format(self._id, nuclide)
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raise ValueError(msg)
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elif not isinstance(percent, Real):
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@ -411,18 +389,11 @@ class Material(IDManagerMixin):
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'non-floating point value "{}"'.format(self._id, percent)
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raise ValueError(msg)
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elif percent_type not in ['ao', 'wo', 'at/g-cm']:
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elif percent_type not in ('ao', 'wo'):
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msg = 'Unable to add a Nuclide to Material ID="{}" with a ' \
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'percent type "{}"'.format(self._id, percent_type)
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raise ValueError(msg)
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if isinstance(nuclide, openmc.Nuclide):
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# Copy this Nuclide to separate it from the Nuclide in
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# other Materials
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nuclide = deepcopy(nuclide)
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else:
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nuclide = openmc.Nuclide(nuclide)
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self._nuclides.append((nuclide, percent, percent_type))
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def remove_nuclide(self, nuclide):
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@ -430,14 +401,11 @@ class Material(IDManagerMixin):
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Parameters
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----------
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nuclide : openmc.Nuclide
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nuclide : str
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Nuclide to remove
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"""
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cv.check_type('nuclide', nuclide, string_types + (openmc.Nuclide,))
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if isinstance(nuclide, string_types):
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nuclide = openmc.Nuclide(nuclide)
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cv.check_type('nuclide', nuclide, string_types)
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# If the Material contains the Nuclide, delete it
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for nuc in self._nuclides:
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@ -452,32 +420,25 @@ class Material(IDManagerMixin):
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Parameters
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----------
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macroscopic : str or openmc.Macroscopic
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macroscopic : str
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Macroscopic to add
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"""
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# Ensure no nuclides, elements, or sab are added since these would be
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# incompatible with macroscopics
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if self._nuclides or self._elements or self._sab:
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if self._nuclides or self._sab:
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msg = 'Unable to add a Macroscopic data set to Material ID="{}" ' \
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'with a macroscopic value "{}" as an incompatible data ' \
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'member (i.e., nuclide, element, or S(a,b) table) ' \
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'member (i.e., nuclide or S(a,b) table) ' \
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'has already been added'.format(self._id, macroscopic)
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raise ValueError(msg)
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if not isinstance(macroscopic, string_types + (openmc.Macroscopic,)):
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if not isinstance(macroscopic, string_types):
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msg = 'Unable to add a Macroscopic to Material ID="{}" with a ' \
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'non-Macroscopic value "{}"'.format(self._id, macroscopic)
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'non-string value "{}"'.format(self._id, macroscopic)
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raise ValueError(msg)
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if isinstance(macroscopic, openmc.Macroscopic):
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# Copy this Macroscopic to separate it from the Macroscopic in
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# other Materials
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macroscopic = deepcopy(macroscopic)
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else:
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macroscopic = openmc.Macroscopic(macroscopic)
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if self._macroscopic is None:
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self._macroscopic = macroscopic
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else:
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@ -499,14 +460,14 @@ class Material(IDManagerMixin):
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Parameters
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----------
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macroscopic : openmc.Macroscopic
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macroscopic : str
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Macroscopic to remove
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"""
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if not isinstance(macroscopic, openmc.Macroscopic):
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if not isinstance(macroscopic, string_types):
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msg = 'Unable to remove a Macroscopic "{}" in Material ID="{}" ' \
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'since it is not a Macroscopic'.format(self._id, macroscopic)
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'since it is not a string'.format(self._id, macroscopic)
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raise ValueError(msg)
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# If the Material contains the Macroscopic, delete it
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@ -518,7 +479,7 @@ class Material(IDManagerMixin):
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Parameters
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----------
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element : openmc.Element or str
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element : str
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Element to add
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percent : float
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Atom or weight percent
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@ -537,9 +498,9 @@ class Material(IDManagerMixin):
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'macroscopic data-set has already been added'.format(self._id)
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raise ValueError(msg)
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if not isinstance(element, string_types + (openmc.Element,)):
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if not isinstance(element, string_types):
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msg = 'Unable to add an Element to Material ID="{}" with a ' \
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'non-Element value "{}"'.format(self._id, element)
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'non-string value "{}"'.format(self._id, element)
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raise ValueError(msg)
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if not isinstance(percent, Real):
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@ -552,12 +513,6 @@ class Material(IDManagerMixin):
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'percent type "{}"'.format(self._id, percent_type)
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raise ValueError(msg)
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# Copy this Element to separate it from same Element in other Materials
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if isinstance(element, openmc.Element):
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element = deepcopy(element)
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else:
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element = openmc.Element(element)
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if enrichment is not None:
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if not isinstance(enrichment, Real):
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msg = 'Unable to add an Element to Material ID="{}" with a ' \
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@ -583,26 +538,10 @@ class Material(IDManagerMixin):
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format(enrichment, self._id)
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warnings.warn(msg)
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self._elements.append((element, percent, percent_type, enrichment))
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def remove_element(self, element):
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"""Remove a natural element from the material
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Parameters
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----------
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element : openmc.Element
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Element to remove
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"""
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cv.check_type('element', element, string_types + (openmc.Element,))
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if isinstance(element, string_types):
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element = openmc.Element(element)
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# If the Material contains the Element, delete it
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for elm in self._elements:
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if element == elm[0]:
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self._elements.remove(elm)
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# Add naturally-occuring isotopes
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element = openmc.Element(element)
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for nuclide in element.expand(percent, percent_type, enrichment):
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self._nuclides.append(nuclide)
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def add_s_alpha_beta(self, name, fraction=1.0):
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r"""Add an :math:`S(\alpha,\beta)` table to the material
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@ -643,9 +582,6 @@ class Material(IDManagerMixin):
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def make_isotropic_in_lab(self):
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self.isotropic = [x[0] for x in self._nuclides]
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if self._elements:
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raise NotImplementedError(
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'Isotropic-in-lab scattering on elements is not supported.')
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def get_nuclides(self):
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"""Returns all nuclides in the material
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@ -656,19 +592,7 @@ class Material(IDManagerMixin):
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List of nuclide names
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"""
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nuclides = []
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for nuclide, percent, percent_type in self._nuclides:
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nuclides.append(nuclide)
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for ele, ele_pct, ele_pct_type, enr in self._elements:
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# Expand natural element into isotopes
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isotopes = ele.expand(ele_pct, ele_pct_type, enr)
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for iso, iso_pct, iso_pct_type in isotopes:
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nuclides.append(iso)
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return nuclides
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return [x[0] for x in self._nuclides]
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def get_nuclide_densities(self):
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"""Returns all nuclides in the material and their densities
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@ -686,13 +610,6 @@ class Material(IDManagerMixin):
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for nuclide, density, density_type in self._nuclides:
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nuclides[nuclide] = (nuclide, density, density_type)
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for ele, ele_pct, ele_pct_type, enr in self._elements:
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# Expand natural element into isotopes
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isotopes = ele.expand(ele_pct, ele_pct_type, enr)
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for iso, iso_pct, iso_pct_type in isotopes:
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nuclides[iso] = (iso, iso_pct, iso_pct_type)
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return nuclides
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def get_nuclide_atom_densities(self):
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@ -828,37 +745,10 @@ class Material(IDManagerMixin):
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return xml_element
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def _get_element_xml(self, element, cross_sections, distrib=False):
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# Get the nuclides in this element
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nuclides = element[0].expand(element[1], element[2], element[3],
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cross_sections)
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xml_elements = []
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for nuclide in nuclides:
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xml_elements.append(self._get_nuclide_xml(nuclide, distrib))
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return xml_elements
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def _get_nuclides_xml(self, nuclides, distrib=False):
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xml_elements = []
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for nuclide in nuclides:
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xml_elements.append(self._get_nuclide_xml(nuclide, distrib))
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return xml_elements
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def _get_elements_xml(self, elements, cross_sections, distrib=False):
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xml_elements = []
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for element in elements:
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nuclide_elements = self._get_element_xml(element, cross_sections,
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distrib)
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for nuclide_element in nuclide_elements:
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xml_elements.append(nuclide_element)
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return xml_elements
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def to_xml_element(self, cross_sections=None):
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@ -907,12 +797,6 @@ class Material(IDManagerMixin):
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subelements = self._get_nuclides_xml(self._nuclides)
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for subelement in subelements:
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element.append(subelement)
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# Create element XML subelements
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subelements = self._get_elements_xml(self._elements,
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cross_sections)
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for subelement in subelements:
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element.append(subelement)
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else:
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# Create macroscopic XML subelements
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subelement = self._get_macroscopic_xml(self._macroscopic)
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@ -922,7 +806,7 @@ class Material(IDManagerMixin):
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subelement = ET.SubElement(element, "compositions")
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comps = []
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allnucs = self._nuclides + self._elements
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allnucs = self._nuclides
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dist_per_type = allnucs[0][2]
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for nuc in allnucs:
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if nuc[2] != dist_per_type:
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@ -948,13 +832,6 @@ class Material(IDManagerMixin):
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distrib=True)
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for subelement_nuc in subelements:
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subelement.append(subelement_nuc)
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# Create element XML subelements
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subelements = self._get_elements_xml(self._elements,
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cross_sections,
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distrib=True)
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for subsubelement in subelements:
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subelement.append(subsubelement)
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else:
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# Create macroscopic XML subelements
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subsubelement = self._get_macroscopic_xml(self._macroscopic)
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@ -36,8 +36,8 @@ class TRISOTestHarness(PyAPITestHarness):
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sic = openmc.Material()
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sic.set_density('g/cm3', 3.20)
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sic.add_element('Si', 1.0)
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sic.add_nuclide('C0', 1.0)
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sic.add_element('Si', 1.0)
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opyc = openmc.Material()
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opyc.set_density('g/cm3', 1.87)
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