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Merge pull request #641 from paulromano/mgxs-element
Add ability to expand natural elements in Python API
This commit is contained in:
Will Boyd
commit
69ec73705b
5 changed files with 165 additions and 5 deletions
1
openmc/data/__init__.py
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1
openmc/data/__init__.py
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from .data import *
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101
openmc/data/data.py
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101
openmc/data/data.py
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# Isotopic abundances from M. Berglund and M. E. Wieser, "Isotopic compositions
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# of the elements 2009 (IUPAC Technical Report)", Pure. Appl. Chem. 83 (2),
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# pp. 397--410 (2011).
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natural_abundance = {
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'H-1': 0.999885, 'H-2': 0.000115, 'He-3': 1.34e-06,
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'He-4': 0.99999866, 'Li-6': 0.0759, 'Li-7': 0.9241,
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'Be-9': 1.0, 'B-10': 0.199, 'B-11': 0.801,
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'C-12': 0.9893, 'C-13': 0.0107, 'N-14': 0.99636,
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'N-15': 0.00364, 'O-16': 0.99757, 'O-17': 0.00038,
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'O-18': 0.00205, 'F-19': 1.0, 'Ne-20': 0.9048,
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'Ne-21': 0.0027, 'Ne-22': 0.0925, 'Na-23': 1.0,
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'Mg-24': 0.7899, 'Mg-25': 0.1, 'Mg-26': 0.1101,
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'Al-27': 1.0, 'Si-28': 0.92223, 'Si-29': 0.04685,
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'Si-30': 0.03092, 'P-31': 1.0, 'S-32': 0.9499,
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'S-33': 0.0075, 'S-34': 0.0425, 'S-36': 0.0001,
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'Cl-35': 0.7576, 'Cl-37': 0.2424, 'Ar-36': 0.003336,
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'Ar-38': 0.000629, 'Ar-40': 0.996035, 'K-39': 0.932581,
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'K-40': 0.000117, 'K-41': 0.067302, 'Ca-40': 0.96941,
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'Ca-42': 0.00647, 'Ca-43': 0.00135, 'Ca-44': 0.02086,
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'Ca-46': 4e-05, 'Ca-48': 0.00187, 'Sc-45': 1.0,
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'Ti-46': 0.0825, 'Ti-47': 0.0744, 'Ti-48': 0.7372,
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'Ti-49': 0.0541, 'Ti-50': 0.0518, 'V-50': 0.0025,
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'V-51': 0.9975, 'Cr-50': 0.04345, 'Cr-52': 0.83789,
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'Cr-53': 0.09501, 'Cr-54': 0.02365, 'Mn-55': 1.0,
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'Fe-54': 0.05845, 'Fe-56': 0.91754, 'Fe-57': 0.02119,
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'Fe-58': 0.00282, 'Co-59': 1.0, 'Ni-58': 0.68077,
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'Ni-60': 0.26223, 'Ni-61': 0.011399, 'Ni-62': 0.036346,
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'Ni-64': 0.009255, 'Cu-63': 0.6915, 'Cu-65': 0.3085,
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'Zn-64': 0.4917, 'Zn-66': 0.2773, 'Zn-67': 0.0404,
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'Zn-68': 0.1845, 'Zn-70': 0.0061, 'Ga-69': 0.60108,
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'Ga-71': 0.39892, 'Ge-70': 0.2057, 'Ge-72': 0.2745,
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'Ge-73': 0.0775, 'Ge-74': 0.365, 'Ge-76': 0.0773,
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'As-75': 1.0, 'Se-74': 0.0089, 'Se-76': 0.0937,
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'Se-77': 0.0763, 'Se-78': 0.2377, 'Se-80': 0.4961,
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'Se-82': 0.0873, 'Br-79': 0.5069, 'Br-81': 0.4931,
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'Kr-78': 0.00355, 'Kr-80': 0.02286, 'Kr-82': 0.11593,
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'Kr-83': 0.115, 'Kr-84': 0.56987, 'Kr-86': 0.17279,
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'Rb-85': 0.7217, 'Rb-87': 0.2783, 'Sr-84': 0.0056,
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'Sr-86': 0.0986, 'Sr-87': 0.07, 'Sr-88': 0.8258,
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'Y-89': 1.0, 'Zr-90': 0.5145, 'Zr-91': 0.1122,
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'Zr-92': 0.1715, 'Zr-94': 0.1738, 'Zr-96': 0.028,
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'Nb-93': 1.0, 'Mo-92': 0.1453, 'Mo-94': 0.0915,
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'Mo-95': 0.1584, 'Mo-96': 0.1667, 'Mo-97': 0.096,
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'Mo-98': 0.2439, 'Mo-100': 0.0982, 'Ru-96': 0.0554,
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'Ru-98': 0.0187, 'Ru-99': 0.1276, 'Ru-100': 0.126,
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'Ru-101': 0.1706, 'Ru-102': 0.3155, 'Ru-104': 0.1862,
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'Rh-103': 1.0, 'Pd-102': 0.0102, 'Pd-104': 0.1114,
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'Pd-105': 0.2233, 'Pd-106': 0.2733, 'Pd-108': 0.2646,
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'Pd-110': 0.1172, 'Ag-107': 0.51839, 'Ag-109': 0.48161,
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'Cd-106': 0.0125, 'Cd-108': 0.0089, 'Cd-110': 0.1249,
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'Cd-111': 0.128, 'Cd-112': 0.2413, 'Cd-113': 0.1222,
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'Cd-114': 0.2873, 'Cd-116': 0.0749, 'In-113': 0.0429,
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'In-115': 0.9571, 'Sn-112': 0.0097, 'Sn-114': 0.0066,
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'Sn-115': 0.0034, 'Sn-116': 0.1454, 'Sn-117': 0.0768,
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'Sn-118': 0.2422, 'Sn-119': 0.0859, 'Sn-120': 0.3258,
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'Sn-122': 0.0463, 'Sn-124': 0.0579, 'Sb-121': 0.5721,
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'Sb-123': 0.4279, 'Te-120': 0.0009, 'Te-122': 0.0255,
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'Te-123': 0.0089, 'Te-124': 0.0474, 'Te-125': 0.0707,
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'Te-126': 0.1884, 'Te-128': 0.3174, 'Te-130': 0.3408,
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'I-127': 1.0, 'Xe-124': 0.000952, 'Xe-126': 0.00089,
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'Xe-128': 0.019102, 'Xe-129': 0.264006, 'Xe-130': 0.04071,
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'Xe-131': 0.212324, 'Xe-132': 0.269086, 'Xe-134': 0.104357,
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'Xe-136': 0.088573, 'Cs-133': 1.0, 'Ba-130': 0.00106,
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'Ba-132': 0.00101, 'Ba-134': 0.02417, 'Ba-135': 0.06592,
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'Ba-136': 0.07854, 'Ba-137': 0.11232, 'Ba-138': 0.71698,
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'La-138': 0.0008881, 'La-139': 0.9991119, 'Ce-136': 0.00185,
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'Ce-138': 0.00251, 'Ce-140': 0.8845, 'Ce-142': 0.11114,
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'Pr-141': 1.0, 'Nd-142': 0.27152, 'Nd-143': 0.12174,
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'Nd-144': 0.23798, 'Nd-145': 0.08293, 'Nd-146': 0.17189,
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'Nd-148': 0.05756, 'Nd-150': 0.05638, 'Sm-144': 0.0307,
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'Sm-147': 0.1499, 'Sm-148': 0.1124, 'Sm-149': 0.1382,
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'Sm-150': 0.0738, 'Sm-152': 0.2675, 'Sm-154': 0.2275,
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'Eu-151': 0.4781, 'Eu-153': 0.5219, 'Gd-152': 0.002,
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'Gd-154': 0.0218, 'Gd-155': 0.148, 'Gd-156': 0.2047,
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'Gd-157': 0.1565, 'Gd-158': 0.2484, 'Gd-160': 0.2186,
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'Tb-159': 1.0, 'Dy-156': 0.00056, 'Dy-158': 0.00095,
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'Dy-160': 0.02329, 'Dy-161': 0.18889, 'Dy-162': 0.25475,
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'Dy-163': 0.24896, 'Dy-164': 0.2826, 'Ho-165': 1.0,
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'Er-162': 0.00139, 'Er-164': 0.01601, 'Er-166': 0.33503,
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'Er-167': 0.22869, 'Er-168': 0.26978, 'Er-170': 0.1491,
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'Tm-169': 1.0, 'Yb-168': 0.00123, 'Yb-170': 0.02982,
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'Yb-171': 0.1409, 'Yb-172': 0.2168, 'Yb-173': 0.16103,
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'Yb-174': 0.32026, 'Yb-176': 0.12996, 'Lu-175': 0.97401,
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'Lu-176': 0.02599, 'Hf-174': 0.0016, 'Hf-176': 0.0526,
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'Hf-177': 0.186, 'Hf-178': 0.2728, 'Hf-179': 0.1362,
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'Hf-180': 0.3508, 'Ta-180': 0.0001201, 'Ta-181': 0.9998799,
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'W-180': 0.0012, 'W-182': 0.265, 'W-183': 0.1431,
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'W-184': 0.3064, 'W-186': 0.2843, 'Re-185': 0.374,
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'Re-187': 0.626, 'Os-184': 0.0002, 'Os-186': 0.0159,
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'Os-187': 0.0196, 'Os-188': 0.1324, 'Os-189': 0.1615,
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'Os-190': 0.2626, 'Os-192': 0.4078, 'Ir-191': 0.373,
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'Ir-193': 0.627, 'Pt-190': 0.00012, 'Pt-192': 0.00782,
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'Pt-194': 0.3286, 'Pt-195': 0.3378, 'Pt-196': 0.2521,
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'Pt-198': 0.07356, 'Au-197': 1.0, 'Hg-196': 0.0015,
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'Hg-198': 0.0997, 'Hg-199': 0.1687, 'Hg-200': 0.231,
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'Hg-201': 0.1318, 'Hg-202': 0.2986, 'Hg-204': 0.0687,
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'Tl-203': 0.2952, 'Tl-205': 0.7048, 'Pb-204': 0.014,
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'Pb-206': 0.241, 'Pb-207': 0.221, 'Pb-208': 0.524,
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'Bi-209': 1.0, 'Th-232': 1.0, 'Pa-231': 1.0,
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'U-234': 5.4e-05, 'U-235': 0.007204, 'U-238': 0.992742
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}
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@ -1,6 +1,8 @@
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import sys
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import openmc
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from openmc.checkvalue import check_type
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from openmc.data import natural_abundance
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if sys.version_info[0] >= 3:
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basestring = str
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@ -109,3 +111,22 @@ class Element(object):
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raise ValueError(msg)
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self._scattering = scattering
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def expand(self):
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"""Expand natural element into its naturally-occurring isotopes.
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Returns
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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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"""
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isotopes = []
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for isotope, abundance in natural_abundance.items():
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if isotope.startswith(self.name):
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nuc = openmc.Nuclide(isotope, self.xs)
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isotopes.append((nuc, abundance))
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return isotopes
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@ -10,6 +10,7 @@ if sys.version_info[0] >= 3:
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import openmc
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import openmc.checkvalue as cv
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from openmc.clean_xml import *
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from openmc.data import natural_abundance
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# A static variable for auto-generated Material IDs
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@ -49,6 +50,14 @@ class Material(object):
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Units used for `density`. Can be one of 'g/cm3', 'g/cc', 'kg/cm3',
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'atom/b-cm', 'atom/cm3', 'sum', or 'macro'. The 'macro' unit only
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applies in the case of a multi-group calculation.
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elements : collections.OrderedDict
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Dictionary whose keys are element names and values are 3-tuples
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consisting of an :class:`openmc.Element` instance, the percent density,
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and the percent type (atom or weight fraction).
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nuclides : collections.OrderedDict
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Dictionary whose keys are nuclide names and values are 3-tuples
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consisting of an :class:`openmc.Nuclide` instance, the percent density,
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and the percent type (atom or weight fraction).
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"""
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@ -186,6 +195,14 @@ class Material(object):
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def density_units(self):
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return self._density_units
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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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@property
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def convert_to_distrib_comps(self):
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return self._convert_to_distrib_comps
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@ -382,7 +399,7 @@ class Material(object):
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if macroscopic._name == self._macroscopic.name:
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self._macroscopic = None
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def add_element(self, element, percent, percent_type='ao'):
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def add_element(self, element, percent, percent_type='ao', expand=False):
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"""Add a natural element to the material
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Parameters
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@ -391,8 +408,12 @@ class Material(object):
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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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percent_type : {'ao', 'wo'}
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'ao' for atom percent and 'wo' for weight percent
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percent_type : {'ao', 'wo'}, optional
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'ao' for atom percent and 'wo' for weight percent. Defaults to atom
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percent.
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expand : bool, optional
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Whether to expand the natural element into its naturally-occurring
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isotopes. Defaults to False.
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"""
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@ -422,7 +443,15 @@ class Material(object):
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else:
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element = openmc.Element(element)
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self._elements[element._name] = (element, percent, percent_type)
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if expand:
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if percent_type == 'wo':
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raise NotImplementedError('Expanding natural element based on '
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'weight percent is not yet supported.')
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for isotope, abundance in element.expand():
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self._nuclides[isotope.name] = (
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isotope, percent*abundance, percent_type)
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else:
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self._elements[element.name] = (element, percent, percent_type)
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def remove_element(self, element):
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"""Remove a natural element from the material
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@ -491,6 +520,14 @@ class Material(object):
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density = nuclide_tuple[1]
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nuclides[nuclide._name] = (nuclide, density)
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for element_name, element_tuple in self._elements.items():
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element = element_tuple[0]
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density = element_tuple[1]
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# Expand natural element into isotopes
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for isotope, abundance in element.expand():
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nuclides[isotope.name] = (isotope, density*abundance)
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return nuclides
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def _get_nuclide_xml(self, nuclide, distrib=False):
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2
setup.py
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setup.py
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@ -11,7 +11,7 @@ except ImportError:
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kwargs = {'name': 'openmc',
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'version': '0.7.1',
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'packages': ['openmc', 'openmc.mgxs', 'openmc.stats'],
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'packages': ['openmc', 'openmc.data', 'openmc.mgxs', 'openmc.stats'],
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'scripts': glob.glob('scripts/openmc-*'),
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# Metadata
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