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adding resulting nuclide to cross section plot legend (#2851)
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Co-authored-by: Paul Romano <paul.k.romano@gmail.com>
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@shimwell @paulromano
shimwell and paulromano committed Feb 17, 2024
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87 changes: 87 additions & 0 deletions openmc/data/data.py
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Expand Up @@ -179,6 +179,93 @@
118: 'Og'}
ATOMIC_NUMBER = {value: key for key, value in ATOMIC_SYMBOL.items()}

DADZ = {
'(n,2nd)': (-3, -1),
'(n,2n)': (-1, 0),
'(n,3n)': (-2, 0),
'(n,na)': (-4, -2),
'(n,n3a)': (-12, -6),
'(n,2na)': (-5, -2),
'(n,3na)': (-6, -2),
'(n,np)': (-1, -1),
'(n,n2a)': (-8, -4),
'(n,2n2a)': (-9, -4),
'(n,nd)': (-2, -1),
'(n,nt)': (-3, -1),
'(n,n3He)': (-3, -2),
'(n,nd2a)': (-10, -5),
'(n,nt2a)': (-11, -5),
'(n,4n)': (-3, 0),
'(n,2np)': (-2, -1),
'(n,3np)': (-3, -1),
'(n,n2p)': (-2, -2),
'(n,npa)': (-5, -3),
'(n,gamma)': (1, 0),
'(n,p)': (0, -1),
'(n,d)': (-1, -1),
'(n,t)': (-2, -1),
'(n,3He)': (-2, -2),
'(n,a)': (-3, -2),
'(n,2a)': (-7, -4),
'(n,3a)': (-11, -6),
'(n,2p)': (-1, -2),
'(n,pa)': (-4, -3),
'(n,t2a)': (-10, -5),
'(n,d2a)': (-9, -5),
'(n,pd)': (-2, -2),
'(n,pt)': (-3, -2),
'(n,da)': (-5, -3),
'(n,5n)': (-4, 0),
'(n,6n)': (-5, 0),
'(n,2nt)': (-4, -1),
'(n,ta)': (-6, -3),
'(n,4np)': (-4, -1),
'(n,3nd)': (-4, -1),
'(n,nda)': (-6, -3),
'(n,2npa)': (-6, -3),
'(n,7n)': (-6, 0),
'(n,8n)': (-7, 0),
'(n,5np)': (-5, -1),
'(n,6np)': (-6, -1),
'(n,7np)': (-7, -1),
'(n,4na)': (-7, -2),
'(n,5na)': (-8, -2),
'(n,6na)': (-9, -2),
'(n,7na)': (-10, -2),
'(n,4nd)': (-5, -1),
'(n,5nd)': (-6, -1),
'(n,6nd)': (-7, -1),
'(n,3nt)': (-5, -1),
'(n,4nt)': (-6, -1),
'(n,5nt)': (-7, -1),
'(n,6nt)': (-8, -1),
'(n,2n3He)': (-4, -2),
'(n,3n3He)': (-5, -2),
'(n,4n3He)': (-6, -2),
'(n,3n2p)': (-4, -2),
'(n,3n2a)': (-10, -4),
'(n,3npa)': (-7, -3),
'(n,dt)': (-4, -2),
'(n,npd)': (-3, -2),
'(n,npt)': (-4, -2),
'(n,ndt)': (-5, -2),
'(n,np3He)': (-4, -3),
'(n,nd3He)': (-5, -3),
'(n,nt3He)': (-6, -3),
'(n,nta)': (-7, -3),
'(n,2n2p)': (-3, -2),
'(n,p3He)': (-4, -3),
'(n,d3He)': (-5, -3),
'(n,3Hea)': (-6, -4),
'(n,4n2p)': (-5, -2),
'(n,4n2a)': (-11, -4),
'(n,4npa)': (-8, -3),
'(n,3p)': (-2, -3),
'(n,n3p)': (-3, -3),
'(n,3n2pa)': (-8, -4),
'(n,5n2p)': (-6, -2),
}

# Values here are from the Committee on Data for Science and Technology
# (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/).

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188 changes: 91 additions & 97 deletions openmc/deplete/chain.py
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Expand Up @@ -7,115 +7,109 @@
from io import StringIO
from itertools import chain
import math
import os
import re
from collections import defaultdict, namedtuple
from collections.abc import Mapping, Iterable
from numbers import Real, Integral
from warnings import warn

from openmc.checkvalue import check_type, check_greater_than
from openmc.data import gnds_name, zam, DataLibrary
from openmc.exceptions import DataError
from .nuclide import FissionYieldDistribution

import lxml.etree as ET
import scipy.sparse as sp

from openmc.checkvalue import check_type, check_greater_than
from openmc.data import gnds_name, zam
from .nuclide import FissionYieldDistribution, Nuclide
import openmc.data
from openmc._xml import clean_indentation
from .nuclide import Nuclide, DecayTuple, ReactionTuple


# tuple of (possible MT values, (dA, dZ), secondaries) where dA is the change in
# the mass number and dZ is the change in the atomic number
ReactionInfo = namedtuple('ReactionInfo', ('mts', 'dadz', 'secondaries'))
# tuple of (possible MT values, secondaries)
ReactionInfo = namedtuple('ReactionInfo', ('mts', 'secondaries'))

REACTIONS = {
'(n,2nd)': ReactionInfo({11}, (-3, -1), ('H2',)),
'(n,2n)': ReactionInfo(set(chain([16], range(875, 892))), (-1, 0), ()),
'(n,3n)': ReactionInfo({17}, (-2, 0), ()),
'(n,na)': ReactionInfo({22}, (-4, -2), ('He4',)),
'(n,n3a)': ReactionInfo({23}, (-12, -6), ('He4', 'He4', 'He4')),
'(n,2na)': ReactionInfo({24}, (-5, -2), ('He4',)),
'(n,3na)': ReactionInfo({25}, (-6, -2), ('He4',)),
'(n,np)': ReactionInfo({28}, (-1, -1), ('H1',)),
'(n,n2a)': ReactionInfo({29}, (-8, -4), ('He4', 'He4')),
'(n,2n2a)': ReactionInfo({30}, (-9, -4), ('He4', 'He4')),
'(n,nd)': ReactionInfo({32}, (-2, -1), ('H2',)),
'(n,nt)': ReactionInfo({33}, (-3, -1), ('H3',)),
'(n,n3He)': ReactionInfo({34}, (-3, -2), ('He3',)),
'(n,nd2a)': ReactionInfo({35}, (-10, -5), ('H2', 'He4', 'He4')),
'(n,nt2a)': ReactionInfo({36}, (-11, -5), ('H3', 'He4', 'He4')),
'(n,4n)': ReactionInfo({37}, (-3, 0), ()),
'(n,2np)': ReactionInfo({41}, (-2, -1), ('H1',)),
'(n,3np)': ReactionInfo({42}, (-3, -1), ('H1',)),
'(n,n2p)': ReactionInfo({44}, (-2, -2), ('H1', 'H1')),
'(n,npa)': ReactionInfo({45}, (-5, -3), ('H1', 'He4')),
'(n,gamma)': ReactionInfo({102}, (1, 0), ()),
'(n,p)': ReactionInfo(set(chain([103], range(600, 650))), (0, -1), ('H1',)),
'(n,d)': ReactionInfo(set(chain([104], range(650, 700))), (-1, -1), ('H2',)),
'(n,t)': ReactionInfo(set(chain([105], range(700, 750))), (-2, -1), ('H3',)),
'(n,3He)': ReactionInfo(set(chain([106], range(750, 800))), (-2, -2), ('He3',)),
'(n,a)': ReactionInfo(set(chain([107], range(800, 850))), (-3, -2), ('He4',)),
'(n,2a)': ReactionInfo({108}, (-7, -4), ('He4', 'He4')),
'(n,3a)': ReactionInfo({109}, (-11, -6), ('He4', 'He4', 'He4')),
'(n,2p)': ReactionInfo({111}, (-1, -2), ('H1', 'H1')),
'(n,pa)': ReactionInfo({112}, (-4, -3), ('H1', 'He4')),
'(n,t2a)': ReactionInfo({113}, (-10, -5), ('H3', 'He4', 'He4')),
'(n,d2a)': ReactionInfo({114}, (-9, -5), ('H2', 'He4', 'He4')),
'(n,pd)': ReactionInfo({115}, (-2, -2), ('H1', 'H2')),
'(n,pt)': ReactionInfo({116}, (-3, -2), ('H1', 'H3')),
'(n,da)': ReactionInfo({117}, (-5, -3), ('H2', 'He4')),
'(n,5n)': ReactionInfo({152}, (-4, 0), ()),
'(n,6n)': ReactionInfo({153}, (-5, 0), ()),
'(n,2nt)': ReactionInfo({154}, (-4, -1), ('H3',)),
'(n,ta)': ReactionInfo({155}, (-6, -3), ('H3', 'He4')),
'(n,4np)': ReactionInfo({156}, (-4, -1), ('H1',)),
'(n,3nd)': ReactionInfo({157}, (-4, -1), ('H2',)),
'(n,nda)': ReactionInfo({158}, (-6, -3), ('H2', 'He4')),
'(n,2npa)': ReactionInfo({159}, (-6, -3), ('H1', 'He4')),
'(n,7n)': ReactionInfo({160}, (-6, 0), ()),
'(n,8n)': ReactionInfo({161}, (-7, 0), ()),
'(n,5np)': ReactionInfo({162}, (-5, -1), ('H1',)),
'(n,6np)': ReactionInfo({163}, (-6, -1), ('H1',)),
'(n,7np)': ReactionInfo({164}, (-7, -1), ('H1',)),
'(n,4na)': ReactionInfo({165}, (-7, -2), ('He4',)),
'(n,5na)': ReactionInfo({166}, (-8, -2), ('He4',)),
'(n,6na)': ReactionInfo({167}, (-9, -2), ('He4',)),
'(n,7na)': ReactionInfo({168}, (-10, -2), ('He4',)),
'(n,4nd)': ReactionInfo({169}, (-5, -1), ('H2',)),
'(n,5nd)': ReactionInfo({170}, (-6, -1), ('H2',)),
'(n,6nd)': ReactionInfo({171}, (-7, -1), ('H2',)),
'(n,3nt)': ReactionInfo({172}, (-5, -1), ('H3',)),
'(n,4nt)': ReactionInfo({173}, (-6, -1), ('H3',)),
'(n,5nt)': ReactionInfo({174}, (-7, -1), ('H3',)),
'(n,6nt)': ReactionInfo({175}, (-8, -1), ('H3',)),
'(n,2n3He)': ReactionInfo({176}, (-4, -2), ('He3',)),
'(n,3n3He)': ReactionInfo({177}, (-5, -2), ('He3',)),
'(n,4n3He)': ReactionInfo({178}, (-6, -2), ('He3',)),
'(n,3n2p)': ReactionInfo({179}, (-4, -2), ('H1', 'H1')),
'(n,3n2a)': ReactionInfo({180}, (-10, -4), ('He4', 'He4')),
'(n,3npa)': ReactionInfo({181}, (-7, -3), ('H1', 'He4')),
'(n,dt)': ReactionInfo({182}, (-4, -2), ('H2', 'H3')),
'(n,npd)': ReactionInfo({183}, (-3, -2), ('H1', 'H2')),
'(n,npt)': ReactionInfo({184}, (-4, -2), ('H1', 'H3')),
'(n,ndt)': ReactionInfo({185}, (-5, -2), ('H2', 'H3')),
'(n,np3He)': ReactionInfo({186}, (-4, -3), ('H1', 'He3')),
'(n,nd3He)': ReactionInfo({187}, (-5, -3), ('H2', 'He3')),
'(n,nt3He)': ReactionInfo({188}, (-6, -3), ('H3', 'He3')),
'(n,nta)': ReactionInfo({189}, (-7, -3), ('H3', 'He4')),
'(n,2n2p)': ReactionInfo({190}, (-3, -2), ('H1', 'H1')),
'(n,p3He)': ReactionInfo({191}, (-4, -3), ('H1', 'He3')),
'(n,d3He)': ReactionInfo({192}, (-5, -3), ('H2', 'He3')),
'(n,3Hea)': ReactionInfo({193}, (-6, -4), ('He3', 'He4')),
'(n,4n2p)': ReactionInfo({194}, (-5, -2), ('H1', 'H1')),
'(n,4n2a)': ReactionInfo({195}, (-11, -4), ('He4', 'He4')),
'(n,4npa)': ReactionInfo({196}, (-8, -3), ('H1', 'He4')),
'(n,3p)': ReactionInfo({197}, (-2, -3), ('H1', 'H1', 'H1')),
'(n,n3p)': ReactionInfo({198}, (-3, -3), ('H1', 'H1', 'H1')),
'(n,3n2pa)': ReactionInfo({199}, (-8, -4), ('H1', 'H1', 'He4')),
'(n,5n2p)': ReactionInfo({200}, (-6, -2), ('H1', 'H1')),
'(n,2nd)': ReactionInfo({11}, ('H2',)),
'(n,2n)': ReactionInfo(set(chain([16], range(875, 892))), ()),
'(n,3n)': ReactionInfo({17}, ()),
'(n,na)': ReactionInfo({22}, ('He4',)),
'(n,n3a)': ReactionInfo({23}, ('He4', 'He4', 'He4')),
'(n,2na)': ReactionInfo({24}, ('He4',)),
'(n,3na)': ReactionInfo({25}, ('He4',)),
'(n,np)': ReactionInfo({28}, ('H1',)),
'(n,n2a)': ReactionInfo({29}, ('He4', 'He4')),
'(n,2n2a)': ReactionInfo({30}, ('He4', 'He4')),
'(n,nd)': ReactionInfo({32}, ('H2',)),
'(n,nt)': ReactionInfo({33}, ('H3',)),
'(n,n3He)': ReactionInfo({34}, ('He3',)),
'(n,nd2a)': ReactionInfo({35}, ('H2', 'He4', 'He4')),
'(n,nt2a)': ReactionInfo({36}, ('H3', 'He4', 'He4')),
'(n,4n)': ReactionInfo({37}, ()),
'(n,2np)': ReactionInfo({41}, ('H1',)),
'(n,3np)': ReactionInfo({42}, ('H1',)),
'(n,n2p)': ReactionInfo({44}, ('H1', 'H1')),
'(n,npa)': ReactionInfo({45}, ('H1', 'He4')),
'(n,gamma)': ReactionInfo({102}, ()),
'(n,p)': ReactionInfo(set(chain([103], range(600, 650))), ('H1',)),
'(n,d)': ReactionInfo(set(chain([104], range(650, 700))), ('H2',)),
'(n,t)': ReactionInfo(set(chain([105], range(700, 750))), ('H3',)),
'(n,3He)': ReactionInfo(set(chain([106], range(750, 800))), ('He3',)),
'(n,a)': ReactionInfo(set(chain([107], range(800, 850))), ('He4',)),
'(n,2a)': ReactionInfo({108}, ('He4', 'He4')),
'(n,3a)': ReactionInfo({109}, ('He4', 'He4', 'He4')),
'(n,2p)': ReactionInfo({111}, ('H1', 'H1')),
'(n,pa)': ReactionInfo({112}, ('H1', 'He4')),
'(n,t2a)': ReactionInfo({113}, ('H3', 'He4', 'He4')),
'(n,d2a)': ReactionInfo({114}, ('H2', 'He4', 'He4')),
'(n,pd)': ReactionInfo({115}, ('H1', 'H2')),
'(n,pt)': ReactionInfo({116}, ('H1', 'H3')),
'(n,da)': ReactionInfo({117}, ('H2', 'He4')),
'(n,5n)': ReactionInfo({152}, ()),
'(n,6n)': ReactionInfo({153}, ()),
'(n,2nt)': ReactionInfo({154}, ('H3',)),
'(n,ta)': ReactionInfo({155}, ('H3', 'He4')),
'(n,4np)': ReactionInfo({156}, ('H1',)),
'(n,3nd)': ReactionInfo({157}, ('H2',)),
'(n,nda)': ReactionInfo({158}, ('H2', 'He4')),
'(n,2npa)': ReactionInfo({159}, ('H1', 'He4')),
'(n,7n)': ReactionInfo({160}, ()),
'(n,8n)': ReactionInfo({161}, ()),
'(n,5np)': ReactionInfo({162}, ('H1',)),
'(n,6np)': ReactionInfo({163}, ('H1',)),
'(n,7np)': ReactionInfo({164}, ('H1',)),
'(n,4na)': ReactionInfo({165}, ('He4',)),
'(n,5na)': ReactionInfo({166}, ('He4',)),
'(n,6na)': ReactionInfo({167}, ('He4',)),
'(n,7na)': ReactionInfo({168}, ('He4',)),
'(n,4nd)': ReactionInfo({169}, ('H2',)),
'(n,5nd)': ReactionInfo({170}, ('H2',)),
'(n,6nd)': ReactionInfo({171}, ('H2',)),
'(n,3nt)': ReactionInfo({172}, ('H3',)),
'(n,4nt)': ReactionInfo({173}, ('H3',)),
'(n,5nt)': ReactionInfo({174}, ('H3',)),
'(n,6nt)': ReactionInfo({175}, ('H3',)),
'(n,2n3He)': ReactionInfo({176}, ('He3',)),
'(n,3n3He)': ReactionInfo({177}, ('He3',)),
'(n,4n3He)': ReactionInfo({178}, ('He3',)),
'(n,3n2p)': ReactionInfo({179}, ('H1', 'H1')),
'(n,3n2a)': ReactionInfo({180}, ('He4', 'He4')),
'(n,3npa)': ReactionInfo({181}, ('H1', 'He4')),
'(n,dt)': ReactionInfo({182}, ('H2', 'H3')),
'(n,npd)': ReactionInfo({183}, ('H1', 'H2')),
'(n,npt)': ReactionInfo({184}, ('H1', 'H3')),
'(n,ndt)': ReactionInfo({185}, ('H2', 'H3')),
'(n,np3He)': ReactionInfo({186}, ('H1', 'He3')),
'(n,nd3He)': ReactionInfo({187}, ('H2', 'He3')),
'(n,nt3He)': ReactionInfo({188}, ('H3', 'He3')),
'(n,nta)': ReactionInfo({189}, ('H3', 'He4')),
'(n,2n2p)': ReactionInfo({190}, ('H1', 'H1')),
'(n,p3He)': ReactionInfo({191}, ('H1', 'He3')),
'(n,d3He)': ReactionInfo({192}, ('H2', 'He3')),
'(n,3Hea)': ReactionInfo({193}, ('He3', 'He4')),
'(n,4n2p)': ReactionInfo({194}, ('H1', 'H1')),
'(n,4n2a)': ReactionInfo({195}, ('He4', 'He4')),
'(n,4npa)': ReactionInfo({196}, ('H1', 'He4')),
'(n,3p)': ReactionInfo({197}, ('H1', 'H1', 'H1')),
'(n,n3p)': ReactionInfo({198}, ('H1', 'H1', 'H1')),
'(n,3n2pa)': ReactionInfo({199}, ('H1', 'H1', 'He4')),
'(n,5n2p)': ReactionInfo({200}, ('H1', 'H1')),
}

__all__ = ["Chain", "REACTIONS"]
Expand Down Expand Up @@ -418,9 +412,9 @@ def from_endf(cls, decay_files, fpy_files, neutron_files,
if parent in reactions:
reactions_available = set(reactions[parent].keys())
for name in transmutation_reactions:
mts, changes, _ = REACTIONS[name]
mts = REACTIONS[name].mts
delta_A, delta_Z = openmc.data.DADZ[name]
if mts & reactions_available:
delta_A, delta_Z = changes
A = data.nuclide['mass_number'] + delta_A
Z = data.nuclide['atomic_number'] + delta_Z
daughter = '{}{}'.format(openmc.data.ATOMIC_SYMBOL[Z], A)
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5 changes: 5 additions & 0 deletions openmc/plotter.py
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Original file line number Diff line number Diff line change
Expand Up @@ -58,6 +58,11 @@
def _get_legend_label(this, type):
"""Gets a label for the element or nuclide or material and reaction plotted"""
if isinstance(this, str):
if type in openmc.data.DADZ:
z, a, m = openmc.data.zam(this)
da, dz = openmc.data.DADZ[type]
gnds_name = openmc.data.gnds_name(z + dz, a + da, m)
return f'{this} {type} {gnds_name}'
return f'{this} {type}'
elif this.name == '':
return f'Material {this.id} {type}'
Expand Down

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