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Merged
drewejohnson merged 7 commits into from
Jul 30, 2020
Merged

Allow reactions included in depletion chain to be configured #1618

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eb11015
Add reactions with MT > 117 to _SECONDARY_PARTICLES
paulromano Jul 13, 2020
f1abc41
Add all transmutation reactions to _REACTIONS in chain.py
paulromano Jul 13, 2020
2d6ea64
Use tuples in _SECONDARY_PARTICLES
paulromano Jul 13, 2020
c3368d2
Combined secondary particle data into _REACTIONS in chain.py
paulromano Jul 14, 2020
1703d2a
Replace missing reaction product in depletion chain generation
paulromano Jul 21, 2020
5b84c94
Add reactions argument in Chain.from_endf
paulromano Jul 22, 2020
3d35cd3
Add documentation of chain.REACTIONS module variable
paulromano Jul 29, 2020
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10 changes: 10 additions & 0 deletions docs/source/pythonapi/deplete.rst
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Expand Up @@ -112,6 +112,16 @@ for a depletion chain:
FissionYieldDistribution
FissionYield

The :class:`Chain` class uses information from the following module variable:

.. data:: chain.REACTIONS

Dictionary that maps transmutation reaction names to information needed when
a chain is being generated: MT values, the change in atomic/mass numbers
resulting from the reaction, and what secondaries are produced.

:type: dict

The following classes are used during a depletion simulation and store auxiliary
data, such as number densities and reaction rates for each material.

Expand Down
2 changes: 1 addition & 1 deletion docs/source/usersguide/tallies.rst
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Expand Up @@ -146,7 +146,7 @@ The following tables show all valid scores:
+----------------------+---------------------------------------------------+
|(n,nt) |(n,nt) reaction rate. |
+----------------------+---------------------------------------------------+
|(n,nHe-3) |(n,n\ :sup:`3`\ He) reaction rate. |
|(n,n3He) |(n,n\ :sup:`3`\ He) reaction rate. |
+----------------------+---------------------------------------------------+
|(n,nd2a) |(n,nd2\ :math:`\alpha`\ ) reaction rate. |
+----------------------+---------------------------------------------------+
Expand Down
4 changes: 2 additions & 2 deletions openmc/data/reaction.py
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Expand Up @@ -30,7 +30,7 @@
18: '(n,fission)', 19: '(n,f)', 20: '(n,nf)', 21: '(n,2nf)',
22: '(n,na)', 23: '(n,n3a)', 24: '(n,2na)', 25: '(n,3na)',
27: '(n,absorption)', 28: '(n,np)', 29: '(n,n2a)',
30: '(n,2n2a)', 32: '(n,nd)', 33: '(n,nt)', 34: '(n,nHe-3)',
30: '(n,2n2a)', 32: '(n,nd)', 33: '(n,nt)', 34: '(n,n3He)',
35: '(n,nd2a)', 36: '(n,nt2a)', 37: '(n,4n)', 38: '(n,3nf)',
41: '(n,2np)', 42: '(n,3np)', 44: '(n,n2p)', 45: '(n,npa)',
91: '(n,nc)', 101: '(n,disappear)', 102: '(n,gamma)',
Expand All @@ -45,7 +45,7 @@
170: '(n,5nd)', 171: '(n,6nd)', 172: '(n,3nt)', 173: '(n,4nt)',
174: '(n,5nt)', 175: '(n,6nt)', 176: '(n,2n3He)',
177: '(n,3n3He)', 178: '(n,4n3He)', 179: '(n,3n2p)',
180: '(n,3n3a)', 181: '(n,3npa)', 182: '(n,dt)',
180: '(n,3n2a)', 181: '(n,3npa)', 182: '(n,dt)',
183: '(n,npd)', 184: '(n,npt)', 185: '(n,ndt)',
186: '(n,np3He)', 187: '(n,nd3He)', 188: '(n,nt3He)',
189: '(n,nta)', 190: '(n,2n2p)', 191: '(n,p3He)',
Expand Down
168 changes: 114 additions & 54 deletions openmc/deplete/chain.py
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Expand Up @@ -8,7 +8,7 @@
from itertools import chain
import math
import re
from collections import OrderedDict, defaultdict
from collections import OrderedDict, defaultdict, namedtuple
from collections.abc import Mapping, Iterable
from numbers import Real, Integral
from warnings import warn
Expand All @@ -33,19 +33,98 @@
from .nuclide import Nuclide, DecayTuple, ReactionTuple


# tuple of (reaction name, possible MT values, (dA, dZ)) where dA is the change
# in the mass number and dZ is the change in the atomic number
_REACTIONS = [
('(n,2n)', set(chain([16], range(875, 892))), (-1, 0)),
('(n,3n)', {17}, (-2, 0)),
('(n,4n)', {37}, (-3, 0)),
('(n,gamma)', {102}, (1, 0)),
('(n,p)', set(chain([103], range(600, 650))), (0, -1)),
('(n,a)', set(chain([107], range(800, 850))), (-3, -2))
]

# 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'))

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')),
}

__all__ = ["Chain"]
__all__ = ["Chain", "REACTIONS"]


def replace_missing(product, decay_data):
Expand Down Expand Up @@ -158,40 +237,6 @@ def replace_missing_fpy(actinide, fpy_data, decay_data):
return 'U235'


_SECONDARY_PARTICLES = {
'(n,p)': ['H1'],
'(n,d)': ['H2'],
'(n,t)': ['H3'],
'(n,3He)': ['He3'],
'(n,a)': ['He4'],
'(n,2nd)': ['H2'],
'(n,na)': ['He4'],
'(n,3na)': ['He4'],
'(n,n3a)': ['He4'] * 3,
'(n,2na)': ['He4'],
'(n,np)': ['H1'],
'(n,n2a)': ['He4'] * 2,
'(n,2n2a)': ['He4'] * 2,
'(n,nd)': ['H2'],
'(n,nt)': ['H3'],
'(n,nHe-3)': ['He3'],
'(n,nd2a)': ['H2', 'He4'],
'(n,nt2a)': ['H3', 'He4', 'He4'],
'(n,2np)': ['H1'],
'(n,3np)': ['H1'],
'(n,n2p)': ['H1'] * 2,
'(n,2a)': ['He4'] * 2,
'(n,3a)': ['He4'] * 3,
'(n,2p)': ['H1'] * 2,
'(n,pa)': ['H1', 'He4'],
'(n,t2a)': ['H3', 'He4', 'He4'],
'(n,d2a)': ['H2', 'He4', 'He4'],
'(n,pd)': ['H1', 'H2'],
'(n,pt)': ['H1', 'H3'],
'(n,da)': ['H2', 'He4']
}


class Chain:
"""Full representation of a depletion chain.

Expand Down Expand Up @@ -240,7 +285,10 @@ def __len__(self):
return len(self.nuclides)

@classmethod
def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True):
def from_endf(cls, decay_files, fpy_files, neutron_files,
reactions=('(n,2n)', '(n,3n)', '(n,4n)', '(n,gamma)', '(n,p)', '(n,a)'),
progress=True
):
"""Create a depletion chain from ENDF files.

String arguments in ``decay_files``, ``fpy_files``, and
Expand All @@ -256,6 +304,11 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True):
List of ENDF neutron-induced fission product yield sub-library files
neutron_files : list of str or openmc.data.endf.Evaluation
List of ENDF neutron reaction sub-library files
reactions : iterable of str, optional
Transmutation reactions to include in the depletion chain, e.g.,
`["(n,2n)", "(n,gamma)"]`. Note that fission is always included if
it is present. A complete listing of transmutation reactions can be
found in :data:`openmc.deplete.chain.REACTIONS`.
progress : bool, optional
Flag to print status messages during processing. Does not
effect warning messages
Expand All @@ -275,7 +328,7 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True):
3. Copy the yields of U235 if the previous two checks fail

"""
chain = cls()
transmutation_reactions = reactions

# Create dictionary mapping target to filename
if progress:
Expand Down Expand Up @@ -317,6 +370,7 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True):
missing_fpy = []
missing_fp = []

chain = cls()
for idx, parent in enumerate(sorted(decay_data, key=openmc.data.zam)):
data = decay_data[parent]

Expand Down Expand Up @@ -352,7 +406,8 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True):
fissionable = False
if parent in reactions:
reactions_available = set(reactions[parent].keys())
for name, mts, changes in _REACTIONS:
for name in transmutation_reactions:
mts, changes, _ = REACTIONS[name]
if mts & reactions_available:
delta_A, delta_Z = changes
A = data.nuclide['mass_number'] + delta_A
Expand All @@ -363,7 +418,9 @@ def from_endf(cls, decay_files, fpy_files, neutron_files, progress=True):
chain.reactions.append(name)

if daughter not in decay_data:
missing_rx_product.append((parent, name, daughter))
daughter = replace_missing(daughter, decay_data)
if daughter is None:
missing_rx_product.append((parent, name, daughter))

# Store Q value
for mt in sorted(mts):
Expand Down Expand Up @@ -600,7 +657,7 @@ def form_matrix(self, rates, fission_yields=None):

# Determine light nuclide production, e.g., (n,d) should
# produce H2
light_nucs = _SECONDARY_PARTICLES.get(r_type, [])
light_nucs = REACTIONS[r_type].secondaries
for light_nuc in light_nucs:
k = self.nuclide_dict.get(light_nuc)
if k is not None:
Expand Down Expand Up @@ -714,7 +771,7 @@ def set_branch_ratios(self, branch_ratios, reaction="(n,gamma)",
bad_sums = {}

# Secondary products, like alpha particles, should not be modified
secondary = _SECONDARY_PARTICLES.get(reaction, [])
secondary = REACTIONS[reaction].secondaries

# Check for validity before manipulation

Expand Down Expand Up @@ -1039,7 +1096,10 @@ def _follow(self, isotopes, level):
continue

# Figure out if this reaction produces light nuclides
secondaries = _SECONDARY_PARTICLES.get(rxn.type, [])
if rxn.type in REACTIONS:
secondaries = REACTIONS[rxn.type].secondaries
else:
secondaries = []

# Only include secondaries if they are present in original chain
secondaries = [x for x in secondaries if x in self]
Expand Down
2 changes: 1 addition & 1 deletion src/reaction.cpp
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Expand Up @@ -124,7 +124,7 @@ const std::unordered_map<int, std::string> REACTION_NAME_MAP {
{N_2N2A, "(n,2n2a)"},
{N_ND, "(n,nd)"},
{N_NT, "(n,nt)"},
{N_N3HE, "(n,nHe-3)"},
{N_N3HE, "(n,n3He)"},
{N_ND2A, "(n,nd2a)"},
{N_NT2A, "(n,nt2a)"},
{N_4N, "(n,4n)"},
Expand Down
2 changes: 1 addition & 1 deletion src/tallies/tally.cpp
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Expand Up @@ -154,7 +154,7 @@ score_str_to_int(std::string score_str)
return N_ND;
if (score_str == "(n,nt)")
return N_NT;
if (score_str == "(n,nHe-3)")
if (score_str == "(n,n3He)")
return N_N3HE;
if (score_str == "(n,nd2a)")
return N_ND2A;
Expand Down