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Merge pull request #1618 from paulromano/ccfe-spp-1
Allow reactions included in depletion chain to be configured
This commit is contained in:
Andrew Johnson
GitHub
commit
c9120bafbc
6 changed files with 128 additions and 58 deletions
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@ -112,6 +112,16 @@ for a depletion chain:
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FissionYieldDistribution
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FissionYield
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The :class:`Chain` class uses information from the following module variable:
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.. data:: chain.REACTIONS
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Dictionary that maps transmutation reaction names to information needed when
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a chain is being generated: MT values, the change in atomic/mass numbers
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resulting from the reaction, and what secondaries are produced.
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:type: dict
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The following classes are used during a depletion simulation and store auxiliary
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data, such as number densities and reaction rates for each material.
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@ -146,7 +146,7 @@ The following tables show all valid scores:
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+----------------------+---------------------------------------------------+
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|(n,nt) |(n,nt) reaction rate. |
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+----------------------+---------------------------------------------------+
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|(n,nHe-3) |(n,n\ :sup:`3`\ He) reaction rate. |
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|(n,n3He) |(n,n\ :sup:`3`\ He) reaction rate. |
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+----------------------+---------------------------------------------------+
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|(n,nd2a) |(n,nd2\ :math:`\alpha`\ ) reaction rate. |
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+----------------------+---------------------------------------------------+
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@ -30,7 +30,7 @@ REACTION_NAME = {1: '(n,total)', 2: '(n,elastic)', 4: '(n,level)',
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18: '(n,fission)', 19: '(n,f)', 20: '(n,nf)', 21: '(n,2nf)',
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22: '(n,na)', 23: '(n,n3a)', 24: '(n,2na)', 25: '(n,3na)',
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27: '(n,absorption)', 28: '(n,np)', 29: '(n,n2a)',
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30: '(n,2n2a)', 32: '(n,nd)', 33: '(n,nt)', 34: '(n,nHe-3)',
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30: '(n,2n2a)', 32: '(n,nd)', 33: '(n,nt)', 34: '(n,n3He)',
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35: '(n,nd2a)', 36: '(n,nt2a)', 37: '(n,4n)', 38: '(n,3nf)',
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41: '(n,2np)', 42: '(n,3np)', 44: '(n,n2p)', 45: '(n,npa)',
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91: '(n,nc)', 101: '(n,disappear)', 102: '(n,gamma)',
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@ -45,7 +45,7 @@ REACTION_NAME = {1: '(n,total)', 2: '(n,elastic)', 4: '(n,level)',
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170: '(n,5nd)', 171: '(n,6nd)', 172: '(n,3nt)', 173: '(n,4nt)',
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174: '(n,5nt)', 175: '(n,6nt)', 176: '(n,2n3He)',
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177: '(n,3n3He)', 178: '(n,4n3He)', 179: '(n,3n2p)',
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180: '(n,3n3a)', 181: '(n,3npa)', 182: '(n,dt)',
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180: '(n,3n2a)', 181: '(n,3npa)', 182: '(n,dt)',
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183: '(n,npd)', 184: '(n,npt)', 185: '(n,ndt)',
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186: '(n,np3He)', 187: '(n,nd3He)', 188: '(n,nt3He)',
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189: '(n,nta)', 190: '(n,2n2p)', 191: '(n,p3He)',
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@ -8,7 +8,7 @@ from io import StringIO
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from itertools import chain
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import math
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import re
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from collections import OrderedDict, defaultdict
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from collections import OrderedDict, defaultdict, namedtuple
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from collections.abc import Mapping, Iterable
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from numbers import Real, Integral
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from warnings import warn
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@ -33,19 +33,98 @@ from openmc._xml import clean_indentation
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from .nuclide import Nuclide, DecayTuple, ReactionTuple
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# tuple of (reaction name, possible MT values, (dA, dZ)) where dA is the change
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# in the mass number and dZ is the change in the atomic number
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_REACTIONS = [
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('(n,2n)', set(chain([16], range(875, 892))), (-1, 0)),
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('(n,3n)', {17}, (-2, 0)),
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('(n,4n)', {37}, (-3, 0)),
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('(n,gamma)', {102}, (1, 0)),
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('(n,p)', set(chain([103], range(600, 650))), (0, -1)),
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('(n,a)', set(chain([107], range(800, 850))), (-3, -2))
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]
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# tuple of (possible MT values, (dA, dZ), secondaries) where dA is the change in
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# the mass number and dZ is the change in the atomic number
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ReactionInfo = namedtuple('ReactionInfo', ('mts', 'dadz', 'secondaries'))
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REACTIONS = {
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'(n,2nd)': ReactionInfo({11}, (-3, -1), ('H2',)),
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'(n,2n)': ReactionInfo(set(chain([16], range(875, 892))), (-1, 0), ()),
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'(n,3n)': ReactionInfo({17}, (-2, 0), ()),
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'(n,na)': ReactionInfo({22}, (-4, -2), ('He4',)),
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'(n,n3a)': ReactionInfo({23}, (-12, -6), ('He4', 'He4', 'He4')),
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'(n,2na)': ReactionInfo({24}, (-5, -2), ('He4',)),
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'(n,3na)': ReactionInfo({25}, (-6, -2), ('He4',)),
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'(n,np)': ReactionInfo({28}, (-1, -1), ('H1',)),
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'(n,n2a)': ReactionInfo({29}, (-8, -4), ('He4', 'He4')),
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'(n,2n2a)': ReactionInfo({30}, (-9, -4), ('He4', 'He4')),
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'(n,nd)': ReactionInfo({32}, (-2, -1), ('H2',)),
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'(n,nt)': ReactionInfo({33}, (-3, -1), ('H3',)),
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'(n,n3He)': ReactionInfo({34}, (-3, -2), ('He3',)),
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'(n,nd2a)': ReactionInfo({35}, (-10, -5), ('H2', 'He4', 'He4')),
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'(n,nt2a)': ReactionInfo({36}, (-11, -5), ('H3', 'He4', 'He4')),
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'(n,4n)': ReactionInfo({37}, (-3, 0), ()),
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'(n,2np)': ReactionInfo({41}, (-2, -1), ('H1',)),
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'(n,3np)': ReactionInfo({42}, (-3, -1), ('H1',)),
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'(n,n2p)': ReactionInfo({44}, (-2, -2), ('H1', 'H1')),
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'(n,npa)': ReactionInfo({45}, (-5, -3), ('H1', 'He4')),
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'(n,gamma)': ReactionInfo({102}, (1, 0), ()),
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'(n,p)': ReactionInfo(set(chain([103], range(600, 650))), (0, -1), ('H1',)),
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'(n,d)': ReactionInfo(set(chain([104], range(650, 700))), (-1, -1), ('H2',)),
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'(n,t)': ReactionInfo(set(chain([105], range(700, 750))), (-2, -1), ('H3',)),
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'(n,3He)': ReactionInfo(set(chain([106], range(750, 800))), (-2, -2), ('He3',)),
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'(n,a)': ReactionInfo(set(chain([107], range(800, 850))), (-3, -2), ('He4',)),
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'(n,2a)': ReactionInfo({108}, (-7, -4), ('He4', 'He4')),
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'(n,3a)': ReactionInfo({109}, (-11, -6), ('He4', 'He4', 'He4')),
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'(n,2p)': ReactionInfo({111}, (-1, -2), ('H1', 'H1')),
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'(n,pa)': ReactionInfo({112}, (-4, -3), ('H1', 'He4')),
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'(n,t2a)': ReactionInfo({113}, (-10, -5), ('H3', 'He4', 'He4')),
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'(n,d2a)': ReactionInfo({114}, (-9, -5), ('H2', 'He4', 'He4')),
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'(n,pd)': ReactionInfo({115}, (-2, -2), ('H1', 'H2')),
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'(n,pt)': ReactionInfo({116}, (-3, -2), ('H1', 'H3')),
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'(n,da)': ReactionInfo({117}, (-5, -3), ('H2', 'He4')),
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'(n,5n)': ReactionInfo({152}, (-4, 0), ()),
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'(n,6n)': ReactionInfo({153}, (-5, 0), ()),
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'(n,2nt)': ReactionInfo({154}, (-4, -1), ('H3',)),
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'(n,ta)': ReactionInfo({155}, (-6, -3), ('H3', 'He4')),
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'(n,4np)': ReactionInfo({156}, (-4, -1), ('H1',)),
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'(n,3nd)': ReactionInfo({157}, (-4, -1), ('H2',)),
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'(n,nda)': ReactionInfo({158}, (-6, -3), ('H2', 'He4')),
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'(n,2npa)': ReactionInfo({159}, (-6, -3), ('H1', 'He4')),
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'(n,7n)': ReactionInfo({160}, (-6, 0), ()),
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'(n,8n)': ReactionInfo({161}, (-7, 0), ()),
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'(n,5np)': ReactionInfo({162}, (-5, -1), ('H1',)),
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'(n,6np)': ReactionInfo({163}, (-6, -1), ('H1',)),
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'(n,7np)': ReactionInfo({164}, (-7, -1), ('H1',)),
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'(n,4na)': ReactionInfo({165}, (-7, -2), ('He4',)),
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'(n,5na)': ReactionInfo({166}, (-8, -2), ('He4',)),
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'(n,6na)': ReactionInfo({167}, (-9, -2), ('He4',)),
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'(n,7na)': ReactionInfo({168}, (-10, -2), ('He4',)),
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'(n,4nd)': ReactionInfo({169}, (-5, -1), ('H2',)),
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'(n,5nd)': ReactionInfo({170}, (-6, -1), ('H2',)),
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'(n,6nd)': ReactionInfo({171}, (-7, -1), ('H2',)),
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'(n,3nt)': ReactionInfo({172}, (-5, -1), ('H3',)),
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'(n,4nt)': ReactionInfo({173}, (-6, -1), ('H3',)),
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'(n,5nt)': ReactionInfo({174}, (-7, -1), ('H3',)),
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'(n,6nt)': ReactionInfo({175}, (-8, -1), ('H3',)),
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'(n,2n3He)': ReactionInfo({176}, (-4, -2), ('He3',)),
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'(n,3n3He)': ReactionInfo({177}, (-5, -2), ('He3',)),
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'(n,4n3He)': ReactionInfo({178}, (-6, -2), ('He3',)),
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'(n,3n2p)': ReactionInfo({179}, (-4, -2), ('H1', 'H1')),
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'(n,3n2a)': ReactionInfo({180}, (-10, -4), ('He4', 'He4')),
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'(n,3npa)': ReactionInfo({181}, (-7, -3), ('H1', 'He4')),
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'(n,dt)': ReactionInfo({182}, (-4, -2), ('H2', 'H3')),
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'(n,npd)': ReactionInfo({183}, (-3, -2), ('H1', 'H2')),
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'(n,npt)': ReactionInfo({184}, (-4, -2), ('H1', 'H3')),
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'(n,ndt)': ReactionInfo({185}, (-5, -2), ('H2', 'H3')),
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'(n,np3He)': ReactionInfo({186}, (-4, -3), ('H1', 'He3')),
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'(n,nd3He)': ReactionInfo({187}, (-5, -3), ('H2', 'He3')),
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'(n,nt3He)': ReactionInfo({188}, (-6, -3), ('H3', 'He3')),
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'(n,nta)': ReactionInfo({189}, (-7, -3), ('H3', 'He4')),
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'(n,2n2p)': ReactionInfo({190}, (-3, -2), ('H1', 'H1')),
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'(n,p3He)': ReactionInfo({191}, (-4, -3), ('H1', 'He3')),
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'(n,d3He)': ReactionInfo({192}, (-5, -3), ('H2', 'He3')),
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'(n,3Hea)': ReactionInfo({193}, (-6, -4), ('He3', 'He4')),
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'(n,4n2p)': ReactionInfo({194}, (-5, -2), ('H1', 'H1')),
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'(n,4n2a)': ReactionInfo({195}, (-11, -4), ('He4', 'He4')),
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'(n,4npa)': ReactionInfo({196}, (-8, -3), ('H1', 'He4')),
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'(n,3p)': ReactionInfo({197}, (-2, -3), ('H1', 'H1', 'H1')),
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'(n,n3p)': ReactionInfo({198}, (-3, -3), ('H1', 'H1', 'H1')),
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'(n,3n2pa)': ReactionInfo({199}, (-8, -4), ('H1', 'H1', 'He4')),
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'(n,5n2p)': ReactionInfo({200}, (-6, -2), ('H1', 'H1')),
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}
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__all__ = ["Chain"]
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__all__ = ["Chain", "REACTIONS"]
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def replace_missing(product, decay_data):
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@ -158,40 +237,6 @@ def replace_missing_fpy(actinide, fpy_data, decay_data):
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return 'U235'
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_SECONDARY_PARTICLES = {
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'(n,p)': ['H1'],
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'(n,d)': ['H2'],
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'(n,t)': ['H3'],
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'(n,3He)': ['He3'],
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'(n,a)': ['He4'],
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'(n,2nd)': ['H2'],
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'(n,na)': ['He4'],
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'(n,3na)': ['He4'],
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'(n,n3a)': ['He4'] * 3,
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'(n,2na)': ['He4'],
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'(n,np)': ['H1'],
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'(n,n2a)': ['He4'] * 2,
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'(n,2n2a)': ['He4'] * 2,
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'(n,nd)': ['H2'],
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'(n,nt)': ['H3'],
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'(n,nHe-3)': ['He3'],
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'(n,nd2a)': ['H2', 'He4'],
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'(n,nt2a)': ['H3', 'He4', 'He4'],
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'(n,2np)': ['H1'],
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'(n,3np)': ['H1'],
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'(n,n2p)': ['H1'] * 2,
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'(n,2a)': ['He4'] * 2,
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'(n,3a)': ['He4'] * 3,
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'(n,2p)': ['H1'] * 2,
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'(n,pa)': ['H1', 'He4'],
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'(n,t2a)': ['H3', 'He4', 'He4'],
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'(n,d2a)': ['H2', 'He4', 'He4'],
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'(n,pd)': ['H1', 'H2'],
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'(n,pt)': ['H1', 'H3'],
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'(n,da)': ['H2', 'He4']
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}
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class Chain:
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"""Full representation of a depletion chain.
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@ -240,7 +285,10 @@ class Chain:
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return len(self.nuclides)
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@classmethod
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def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True):
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def from_endf(cls, decay_files, fpy_files, neutron_files,
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reactions=('(n,2n)', '(n,3n)', '(n,4n)', '(n,gamma)', '(n,p)', '(n,a)'),
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progress=True
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):
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"""Create a depletion chain from ENDF files.
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String arguments in ``decay_files``, ``fpy_files``, and
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@ -256,6 +304,11 @@ class Chain:
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List of ENDF neutron-induced fission product yield sub-library files
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neutron_files : list of str or openmc.data.endf.Evaluation
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List of ENDF neutron reaction sub-library files
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reactions : iterable of str, optional
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Transmutation reactions to include in the depletion chain, e.g.,
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`["(n,2n)", "(n,gamma)"]`. Note that fission is always included if
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it is present. A complete listing of transmutation reactions can be
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found in :data:`openmc.deplete.chain.REACTIONS`.
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progress : bool, optional
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Flag to print status messages during processing. Does not
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effect warning messages
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@ -275,7 +328,7 @@ class Chain:
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3. Copy the yields of U235 if the previous two checks fail
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"""
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chain = cls()
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transmutation_reactions = reactions
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# Create dictionary mapping target to filename
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if progress:
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@ -317,6 +370,7 @@ class Chain:
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missing_fpy = []
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missing_fp = []
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chain = cls()
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for idx, parent in enumerate(sorted(decay_data, key=openmc.data.zam)):
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data = decay_data[parent]
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@ -352,7 +406,8 @@ class Chain:
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fissionable = False
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if parent in reactions:
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reactions_available = set(reactions[parent].keys())
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for name, mts, changes in _REACTIONS:
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for name in transmutation_reactions:
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mts, changes, _ = REACTIONS[name]
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if mts & reactions_available:
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delta_A, delta_Z = changes
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A = data.nuclide['mass_number'] + delta_A
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@ -363,7 +418,9 @@ class Chain:
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chain.reactions.append(name)
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if daughter not in decay_data:
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missing_rx_product.append((parent, name, daughter))
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daughter = replace_missing(daughter, decay_data)
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if daughter is None:
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missing_rx_product.append((parent, name, daughter))
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# Store Q value
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for mt in sorted(mts):
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@ -600,7 +657,7 @@ class Chain:
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# Determine light nuclide production, e.g., (n,d) should
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# produce H2
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light_nucs = _SECONDARY_PARTICLES.get(r_type, [])
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light_nucs = REACTIONS[r_type].secondaries
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for light_nuc in light_nucs:
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k = self.nuclide_dict.get(light_nuc)
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if k is not None:
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@ -714,7 +771,7 @@ class Chain:
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bad_sums = {}
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# Secondary products, like alpha particles, should not be modified
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secondary = _SECONDARY_PARTICLES.get(reaction, [])
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secondary = REACTIONS[reaction].secondaries
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# Check for validity before manipulation
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@ -1039,7 +1096,10 @@ class Chain:
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continue
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# Figure out if this reaction produces light nuclides
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secondaries = _SECONDARY_PARTICLES.get(rxn.type, [])
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if rxn.type in REACTIONS:
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secondaries = REACTIONS[rxn.type].secondaries
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else:
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secondaries = []
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# Only include secondaries if they are present in original chain
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secondaries = [x for x in secondaries if x in self]
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@ -124,7 +124,7 @@ const std::unordered_map<int, std::string> REACTION_NAME_MAP {
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{N_2N2A, "(n,2n2a)"},
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{N_ND, "(n,nd)"},
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{N_NT, "(n,nt)"},
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{N_N3HE, "(n,nHe-3)"},
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{N_N3HE, "(n,n3He)"},
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{N_ND2A, "(n,nd2a)"},
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{N_NT2A, "(n,nt2a)"},
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{N_4N, "(n,4n)"},
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@ -154,7 +154,7 @@ score_str_to_int(std::string score_str)
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return N_ND;
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if (score_str == "(n,nt)")
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return N_NT;
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if (score_str == "(n,nHe-3)")
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if (score_str == "(n,n3He)")
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return N_N3HE;
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if (score_str == "(n,nd2a)")
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return N_ND2A;
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