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OpenMC/openmc/data/endf.py
Paul Romano 906548db20
Release notes for 0.15.1 (#3340) 
Co-authored-by: Patrick Shriwise <pshriwise@gmail.com>
2025-03-07 14:49:36 -06:00

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Python
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"""Module for parsing and manipulating data from ENDF evaluations.
All the classes and functions in this module are based on document ENDF-102
titled "Data Formats and Procedures for the Evaluated Nuclear Data File ENDF-6".
The version from September 2023 can be found at
https://www.nndc.bnl.gov/endfdocs/ENDF-102-2023.pdf
"""
import io
from pathlib import PurePath
import re
import numpy as np
from .data import gnds_name
from .function import Tabulated1D
from endf.records import float_endf
_LIBRARY = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF',
4: 'ENDF/B High Energy', 5: 'CENDL', 6: 'JENDL',
17: 'TENDL', 18: 'ROSFOND', 21: 'SG-21', 31: 'INDL/V',
32: 'INDL/A', 33: 'FENDL', 34: 'IRDF', 35: 'BROND',
36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'}
_SUBLIBRARY = {
0: 'Photo-nuclear data',
1: 'Photo-induced fission product yields',
3: 'Photo-atomic data',
4: 'Radioactive decay data',
5: 'Spontaneous fission product yields',
6: 'Atomic relaxation data',
10: 'Incident-neutron data',
11: 'Neutron-induced fission product yields',
12: 'Thermal neutron scattering data',
19: 'Neutron standards',
113: 'Electro-atomic data',
10010: 'Incident-proton data',
10011: 'Proton-induced fission product yields',
10020: 'Incident-deuteron data',
10030: 'Incident-triton data',
20030: 'Incident-helion (3He) data',
20040: 'Incident-alpha data'
}
SUM_RULES = {1: [2, 3],
3: [4, 5, 11, 16, 17, 22, 23, 24, 25, 27, 28, 29, 30, 32, 33, 34, 35,
36, 37, 41, 42, 44, 45, 152, 153, 154, 156, 157, 158, 159, 160,
161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172,
173, 174, 175, 176, 177, 178, 179, 180, 181, 183, 184, 185,
186, 187, 188, 189, 190, 194, 195, 196, 198, 199, 200],
4: list(range(50, 92)),
16: list(range(875, 892)),
18: [19, 20, 21, 38],
27: [18, 101],
101: [102, 103, 104, 105, 106, 107, 108, 109, 111, 112, 113, 114,
115, 116, 117, 155, 182, 191, 192, 193, 197],
103: list(range(600, 650)),
104: list(range(650, 700)),
105: list(range(700, 750)),
106: list(range(750, 800)),
107: list(range(800, 850))}
ENDF_FLOAT_RE = re.compile(r'([\s\-\+]?\d*\.\d+)([\+\-]) ?(\d+)')
def py_float_endf(s):
"""Convert string of floating point number in ENDF to float.
The ENDF-6 format uses an 'e-less' floating point number format,
e.g. -1.23481+10. Trying to convert using the float built-in won't work
because of the lack of an 'e'. This function allows such strings to be
converted while still allowing numbers that are not in exponential notation
to be converted as well.
Parameters
----------
s : str
Floating-point number from an ENDF file
Returns
-------
float
The number
"""
return float(ENDF_FLOAT_RE.sub(r'\1e\2\3', s))
def int_endf(s):
"""Convert string of integer number in ENDF to int.
The ENDF-6 format technically allows integers to be represented by a field
of all blanks. This function acts like int(s) except when s is a string of
all whitespace, in which case zero is returned.
Parameters
----------
s : str
Integer or spaces
Returns
-------
integer
The number or 0
"""
return 0 if s.isspace() else int(s)
def get_text_record(file_obj):
"""Return data from a TEXT record in an ENDF-6 file.
Parameters
----------
file_obj : file-like object
ENDF-6 file to read from
Returns
-------
str
Text within the TEXT record
"""
return file_obj.readline()[:66]
def get_cont_record(file_obj, skip_c=False):
"""Return data from a CONT record in an ENDF-6 file.
Parameters
----------
file_obj : file-like object
ENDF-6 file to read from
skip_c : bool
Determine whether to skip the first two quantities (C1, C2) of the CONT
record.
Returns
-------
tuple
The six items within the CONT record
"""
line = file_obj.readline()
if skip_c:
C1 = None
C2 = None
else:
C1 = float_endf(line[:11])
C2 = float_endf(line[11:22])
L1 = int_endf(line[22:33])
L2 = int_endf(line[33:44])
N1 = int_endf(line[44:55])
N2 = int_endf(line[55:66])
return (C1, C2, L1, L2, N1, N2)
def get_head_record(file_obj):
"""Return data from a HEAD record in an ENDF-6 file.
Parameters
----------
file_obj : file-like object
ENDF-6 file to read from
Returns
-------
tuple
The six items within the HEAD record
"""
line = file_obj.readline()
ZA = int(float_endf(line[:11]))
AWR = float_endf(line[11:22])
L1 = int_endf(line[22:33])
L2 = int_endf(line[33:44])
N1 = int_endf(line[44:55])
N2 = int_endf(line[55:66])
return (ZA, AWR, L1, L2, N1, N2)
def get_list_record(file_obj):
"""Return data from a LIST record in an ENDF-6 file.
Parameters
----------
file_obj : file-like object
ENDF-6 file to read from
Returns
-------
list
The six items within the header
list
The values within the list
"""
# determine how many items are in list
items = get_cont_record(file_obj)
NPL = items[4]
# read items
b = []
for i in range((NPL - 1)//6 + 1):
line = file_obj.readline()
n = min(6, NPL - 6*i)
for j in range(n):
b.append(float_endf(line[11*j:11*(j + 1)]))
return (items, b)
def get_tab1_record(file_obj):
"""Return data from a TAB1 record in an ENDF-6 file.
Parameters
----------
file_obj : file-like object
ENDF-6 file to read from
Returns
-------
list
The six items within the header
openmc.data.Tabulated1D
The tabulated function
"""
# Determine how many interpolation regions and total points there are
line = file_obj.readline()
C1 = float_endf(line[:11])
C2 = float_endf(line[11:22])
L1 = int_endf(line[22:33])
L2 = int_endf(line[33:44])
n_regions = int_endf(line[44:55])
n_pairs = int_endf(line[55:66])
params = [C1, C2, L1, L2]
# Read the interpolation region data, namely NBT and INT
breakpoints = np.zeros(n_regions, dtype=int)
interpolation = np.zeros(n_regions, dtype=int)
m = 0
for i in range((n_regions - 1)//3 + 1):
line = file_obj.readline()
to_read = min(3, n_regions - m)
for j in range(to_read):
breakpoints[m] = int_endf(line[0:11])
interpolation[m] = int_endf(line[11:22])
line = line[22:]
m += 1
# Read tabulated pairs x(n) and y(n)
x = np.zeros(n_pairs)
y = np.zeros(n_pairs)
m = 0
for i in range((n_pairs - 1)//3 + 1):
line = file_obj.readline()
to_read = min(3, n_pairs - m)
for j in range(to_read):
x[m] = float_endf(line[:11])
y[m] = float_endf(line[11:22])
line = line[22:]
m += 1
return params, Tabulated1D(x, y, breakpoints, interpolation)
def get_tab2_record(file_obj):
# Determine how many interpolation regions and total points there are
params = get_cont_record(file_obj)
n_regions = params[4]
# Read the interpolation region data, namely NBT and INT
breakpoints = np.zeros(n_regions, dtype=int)
interpolation = np.zeros(n_regions, dtype=int)
m = 0
for i in range((n_regions - 1)//3 + 1):
line = file_obj.readline()
to_read = min(3, n_regions - m)
for j in range(to_read):
breakpoints[m] = int(line[0:11])
interpolation[m] = int(line[11:22])
line = line[22:]
m += 1
return params, Tabulated2D(breakpoints, interpolation)
def get_intg_record(file_obj):
"""
Return data from an INTG record in an ENDF-6 file. Used to store the
covariance matrix in a compact format.
Parameters
----------
file_obj : file-like object
ENDF-6 file to read from
Returns
-------
numpy.ndarray
The correlation matrix described in the INTG record
"""
# determine how many items are in list and NDIGIT
items = get_cont_record(file_obj)
ndigit = items[2]
npar = items[3] # Number of parameters
nlines = items[4] # Lines to read
NROW_RULES = {2: 18, 3: 12, 4: 11, 5: 9, 6: 8}
nrow = NROW_RULES[ndigit]
# read lines and build correlation matrix
corr = np.identity(npar)
for i in range(nlines):
line = file_obj.readline()
ii = int_endf(line[:5]) - 1 # -1 to account for 0 indexing
jj = int_endf(line[5:10]) - 1
factor = 10**ndigit
for j in range(nrow):
if jj+j >= ii:
break
element = int_endf(line[11+(ndigit+1)*j:11+(ndigit+1)*(j+1)])
if element > 0:
corr[ii, jj] = (element+0.5)/factor
elif element < 0:
corr[ii, jj] = (element-0.5)/factor
# Symmetrize the correlation matrix
corr = corr + corr.T - np.diag(corr.diagonal())
return corr
def get_evaluations(filename):
"""Return a list of all evaluations within an ENDF file.
Parameters
----------
filename : str
Path to ENDF-6 formatted file
Returns
-------
list
A list of :class:`openmc.data.endf.Evaluation` instances.
"""
evaluations = []
with open(str(filename), 'r') as fh:
while True:
pos = fh.tell()
line = fh.readline()
if line[66:70] == ' -1':
break
fh.seek(pos)
evaluations.append(Evaluation(fh))
return evaluations
class Evaluation:
"""ENDF material evaluation with multiple files/sections
Parameters
----------
filename_or_obj : str or file-like
Path to ENDF file to read or an open file positioned at the start of an
ENDF material
Attributes
----------
info : dict
Miscellaneous information about the evaluation.
target : dict
Information about the target material, such as its mass, isomeric state,
whether it's stable, and whether it's fissionable.
projectile : dict
Information about the projectile such as its mass.
reaction_list : list of 4-tuples
List of sections in the evaluation. The entries of the tuples are the
file (MF), section (MT), number of records (NC), and modification
indicator (MOD).
"""
def __init__(self, filename_or_obj):
if isinstance(filename_or_obj, (str, PurePath)):
fh = open(str(filename_or_obj), 'r')
need_to_close = True
else:
fh = filename_or_obj
need_to_close = False
self.section = {}
self.info = {}
self.target = {}
self.projectile = {}
self.reaction_list = []
# Skip TPID record. Evaluators sometimes put in TPID records that are
# ill-formated because they lack MF/MT values or put them in the wrong
# columns.
if fh.tell() == 0:
fh.readline()
MF = 0
# Determine MAT number for this evaluation
while MF == 0:
position = fh.tell()
line = fh.readline()
MF = int(line[70:72])
self.material = int(line[66:70])
fh.seek(position)
while True:
# Find next section
while True:
position = fh.tell()
line = fh.readline()
MAT = int(line[66:70])
MF = int(line[70:72])
MT = int(line[72:75])
if MT > 0 or MAT == 0:
fh.seek(position)
break
# If end of material reached, exit loop
if MAT == 0:
fh.readline()
break
section_data = ''
while True:
line = fh.readline()
if line[72:75] == ' 0':
break
else:
section_data += line
self.section[MF, MT] = section_data
if need_to_close:
fh.close()
self._read_header()
def __repr__(self):
name = self.target['zsymam'].replace(' ', '')
return f"<{self.info['sublibrary']} for {name} {self.info['library']}>"
def _read_header(self):
file_obj = io.StringIO(self.section[1, 451])
# Information about target/projectile
items = get_head_record(file_obj)
Z, A = divmod(items[0], 1000)
self.target['atomic_number'] = Z
self.target['mass_number'] = A
self.target['mass'] = items[1]
self._LRP = items[2]
self.target['fissionable'] = (items[3] == 1)
try:
library = _LIBRARY[items[4]]
except KeyError:
library = 'Unknown'
self.info['modification'] = items[5]
# Control record 1
items = get_cont_record(file_obj)
self.target['excitation_energy'] = items[0]
self.target['stable'] = (int(items[1]) == 0)
self.target['state'] = items[2]
self.target['isomeric_state'] = m = items[3]
self.info['format'] = items[5]
assert self.info['format'] == 6
# Set correct excited state for Am242_m1, which is wrong in ENDF/B-VII.1
if Z == 95 and A == 242 and m == 1:
self.target['state'] = 2
# Control record 2
items = get_cont_record(file_obj)
self.projectile['mass'] = items[0]
self.info['energy_max'] = items[1]
library_release = items[2]
self.info['sublibrary'] = _SUBLIBRARY[items[4]]
library_version = items[5]
self.info['library'] = (library, library_version, library_release)
# Control record 3
items = get_cont_record(file_obj)
self.target['temperature'] = items[0]
self.info['derived'] = (items[2] > 0)
NWD = items[4]
NXC = items[5]
# Text records
text = [get_text_record(file_obj) for i in range(NWD)]
if len(text) >= 5:
self.target['zsymam'] = text[0][0:11]
self.info['laboratory'] = text[0][11:22]
self.info['date'] = text[0][22:32]
self.info['author'] = text[0][32:66]
self.info['reference'] = text[1][1:22]
self.info['date_distribution'] = text[1][22:32]
self.info['date_release'] = text[1][33:43]
self.info['date_entry'] = text[1][55:63]
self.info['identifier'] = text[2:5]
self.info['description'] = text[5:]
else:
self.target['zsymam'] = 'Unknown'
# File numbers, reaction designations, and number of records
for i in range(NXC):
_, _, mf, mt, nc, mod = get_cont_record(file_obj, skip_c=True)
self.reaction_list.append((mf, mt, nc, mod))
@property
def gnds_name(self):
return gnds_name(self.target['atomic_number'],
self.target['mass_number'],
self.target['isomeric_state'])
class Tabulated2D:
"""Metadata for a two-dimensional function.
This is a dummy class that is not really used other than to store the
interpolation information for a two-dimensional function. Once we refactor
to adopt GNDS-like data containers, this will probably be removed or
extended.
Parameters
----------
breakpoints : Iterable of int
Breakpoints for interpolation regions
interpolation : Iterable of int
Interpolation scheme identification number, e.g., 3 means y is linear in
ln(x).
"""
def __init__(self, breakpoints, interpolation):
self.breakpoints = breakpoints
self.interpolation = interpolation
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