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from typing import Dict, Tuple
# Time units from shortest to longest
# Year-based units use YEAR_SECONDS conversion
YEAR_SECONDS = 31556926 # Exactly 365.2422 days
TIME_UNITS = {
'ys': 1e-24, # yoctosecond
'zs': 1e-21, # zeptosecond
'as': 1e-18, # attosecond
'fs': 1e-15, # femtosecond
'ps': 1e-12, # picosecond
'ns': 1e-9, # nanosecond
'us': 1e-6, # microsecond
'ms': 1e-3, # millisecond
's': 1, # second
'm': 60, # minute
'h': 3600, # hour
'd': 3600*24, # day
'y': YEAR_SECONDS, # year
'ky': 1e3 * YEAR_SECONDS, # kiloyear
'My': 1e6 * YEAR_SECONDS, # megayear
'Gy': 1e9 * YEAR_SECONDS, # gigayear
'Ty': 1e12 * YEAR_SECONDS, # terayear
'Py': 1e15 * YEAR_SECONDS, # petayear
'Ey': 1e18 * YEAR_SECONDS, # exayear
'Zy': 1e15 * YEAR_SECONDS, # zettayear
'Yy': 1e21 * YEAR_SECONDS, # yottayear
}
class NUBASEParser:
def __init__(self, filename: str):
self.filename = filename
def parse_half_life(self, hl_str: str, unit_str: str, unc_str: str) -> float:
"""Convert NUBASE half-life notation to seconds."""
hl_str = hl_str.strip()
# Handle special cases
if hl_str == 'stbl':
return float('inf'), 0
if hl_str == 'p-unst':
return float('inf'), 0
if not hl_str:
return float('nan'), float('nan')
# handle >val <val ~val
orig = hl_str
if hl_str[0] in '<>~':
hl_str = hl_str[1:]
if hl_str[-1] == '#':
hl_str = hl_str[:-1]
# Parse numeric value
try:
value = float(hl_str)
except ValueError:
raise ValueError(f"Invalid half-life value: {orig}")
try:
unc = float(unc_str)
except ValueError:
unc = 0
# msg = f"Invalid half-life uncertainty: {orig} ± {unc_str}"
# print(msg)
# raise ValueError(msg)
# Handle unit conversion
unit = unit_str.strip()
factor = TIME_UNITS[unit]
return value * factor, unc * factor
def parse_decay_modes(self, decay_str: str) -> Dict[str, Dict[str, Tuple[float, float]]]:
"""Parse decay modes and branching ratios from column 120-209."""
modes = {}
# Split into individual mode entries
parts = decay_str.split(';')
for part in parts:
part = part.strip()
if not part:
continue
part = part.replace('#', '')
# Split mode from percentage
if part[-1] == '?':
# "mode ?" => (0 +/- 0) [unobserved but theoretically possible]
key = part.split(' ')[0]
modes[key] = 0., 0.
elif '<' in part:
# "mode<value" => (0 +/- value/100)
key, valstr = part.split('<')
valstr = valstr.split(' ')[0] # "mode<value unc"
modes[key] = 0., float(valstr)*0.01
elif '>' in part:
# "mode>value" => (value/100 +/- value/100)
key, valstr = part.split('>')
valstr = valstr.split(' ')[0] # "mode>value unc"
val = float(valstr)*0.01
modes[key] = val, val
else:
# "mode=value" => (value/100 +/- 0)
# "mode=value unc" => (value/100 +/- unc/100) after correcting for digits after decimal
part = part.split('[')[0] # ignore e.g., IT=100[gs=100,m=0]
part = part.replace('~', '=') # treat A~val as if it were A=val
key, valstr = part.split('=')
val, unc = valstr.split(' ') if ' ' in valstr else (valstr, '0')
if '+' in unc: # value +unc-unc
plus, minus = unc[1:].split('-')
unc = plus if float(plus) > float(minus) else minus
unc_exp = len(val.split('.')[1]) if '.' in val else 0
modes[key] = (float(val)*0.01, float(unc)*10**(-unc_exp-2))
# TODO: perhaps delete IS "mode": stable isotope natural abundance
return modes
def parse_line(self, line: str) -> Dict[str, any]:
"""Parse a single line from the NUBASE file."""
def to_float(s):
s = s.strip()
if s == 'non-exist':
return float('nan')
return float(s.replace('#', '')) if s else float('nan')
# Extract fixed-width columns
A = int(line[0:3].strip()) # Mass Number
Z_str = line[4:8].strip() # Atomic Number with isomer flag
Z = int(Z_str[:-1]) # Remove isomer flag
isomer_flag = int(Z_str[-1]) # Store isomer flag
element = line[11:16].strip() # Element symbol
isomer = line[16:17] # Isomer letter
mass_excess = to_float(line[18:31]) # Mass Excess in keV
mass_uncertainty = to_float(line[31:42])
exc_energy = to_float(line[42:54].strip())
exc_uncertainty = to_float(line[54:65].strip())
orig = line[65:67].strip() # Origin of Excitation Energy
isomer_unc = line[67:68].strip() # Isomer ordering uncertainty
isomer_inv = line[68:69].strip() # Reversed ordering indicator
half_life = line[69:78].strip() # Half-life value
unit = line[78:80].strip() # Half-life unit
hl_uncertainty = line[81:88].strip() # Half-life uncertainty
spin_parity = line[88:102].strip() # Spin and Parity
ensdf_year = line[102:104].strip() # ENSDF update year
discovery_year = line[114:118].strip() # Year of Discovery
decay_modes = line[119:209].strip() # Decay Modes
# Process parsed data
isomer_state = {
'uncertain_ordering': isomer_unc == '*',
'reversed_ordering': isomer_inv == '&'
}
spin_parity_info = {
'direct_measurement': '*' in spin_parity,
'systematic_value': '#' in spin_parity,
'value': spin_parity.replace('*', '').replace('#', '')
}
half_life_s, err = self.parse_half_life(half_life, unit, hl_uncertainty)
decay_info = self.parse_decay_modes(decay_modes)
return {
'A': A,
'Z': Z,
'isomer_flag': isomer_flag,
'isomer': isomer,
'element': element,
'mass_excess_keV': mass_excess,
'mass_uncertainty_keV': mass_uncertainty,
'excitation_energy_keV': exc_energy,
'excitation_uncertainty_keV': exc_uncertainty,
'origin': orig,
'isomer_state': isomer_state,
'spin_parity': spin_parity_info,
'ensdf_year': ensdf_year,
'discovery_year': discovery_year,
'half_life': ' '.join((half_life, unit)),
'half_life_uncertainty': hl_uncertainty,
'half_life_s': half_life_s,
'half_life_s_err': err,
'decay_modes_str': decay_modes,
'decay_modes': decay_info,
}
def parse_file(self) -> Dict[Tuple[int, int], Dict[str, any]]:
"""Parse the entire NUBASE file and return a dictionary of isotopes."""
isotopes = {}
with open(self.filename, 'r') as file:
# Skip header lines (lines starting with '#')
for line in file:
if not line.startswith('#'):
try:
isotope_data = self.parse_line(line)
key = (isotope_data['Z'], isotope_data['A'], isotope_data['isomer_flag'])
isotopes[key] = isotope_data
except Exception as e:
print(f"Error parsing line: {str(e)}\n {line.strip()}")
raise
return isotopes
def main(show_table=False):
import sys
from pathlib import Path
import re
from collections import defaultdict, Counter
from math import log10
import numpy as np
from periodictable import elements
#from uncertainties import ufloat as U
decay_modes = Counter()
checked = {}
nubase_path = Path(__file__).parent / "nubase_4.mas20.txt"
nubase_url = "https://www.anl.gov/phy/reference/nubase-2020-nubase4mas20"
if not nubase_path.exists():
print(f"Missing {nubase_path}. Fetch it from:\n {nubase_url}")
sys.exit(1)
isotopes = NUBASEParser(nubase_path).parse_file()
#for k, v in isotopes.items():
# print(f"{k}: {v['element']:>5s}{v['isomer']}: {v['half_life']:>10s} ({v['half_life_s']:10.3e} s) {v['decay_modes']}")
if show_table:
print("# Halflife from NUBASE2020 in seconds")
print("# F.G. Kondev, M. Wang, W.J. Huang, S. Naimi, and G. Audi, Chin. Phys. C45, 030001 (2021)")
print("# isomer: (halflife, uncertainty, formatted)")
print("nubase2020_halflife = {")
for el in elements:
for iso_num in el.isotopes:
iso = el[iso_num]
act_list = getattr(iso, 'neutron_activation', ())
#print(iso.__dict__)
for act in act_list:
if act.daughter in checked:
continue
checked[act.daughter] = True
match = re.match(r'^([A-Z][a-z]*)-(\d+)(.*)', act.daughter)
d_symbol, d_isotope, d_isomer = match.group(1), match.group(2), match.group(3)
code = 2 if d_isomer.startswith('m2') else 1 if d_isomer.startswith('m') else 0
code_override = {
"Pb-204m": 2,
"Ir-194m": 2,
"Ta-182m+": 2,
"Lu-177m*": 3, # 177Lup in NUBASE
"Eu-152m2+": 5, # 152Eur in NUBASE
"Sb-122m+": 3, # 122Sbp in NUBASE
"Ag-110m*": 2,
"Pd-109m+": 2,
"Pd-107m+": 2,
"Kr-83m": 2,
"Ge-73m": 2,
"Sc-46m+": 2,
}
code = code_override.get(act.daughter, code)
d_el = getattr(elements, d_symbol)
v = isotopes.get((d_el.number, int(d_isotope), code), None)
if v is None:
print(f"{act.daughter} {act.Thalf_str} missing from nubase")
continue
# While debugging the code_override above I suppressed the known differences
known_diff = (
# 20% or more
'Lu-177m*', 'Tb-157', 'Cs-135', 'Sn-126', 'Sn-121m',
'Ag-108m*', 'Tc-97', 'Se-79', 'Ca-41', 'Cl-38m+', 'Si-32',
# 10%-20%
'Be-10', 'Rb-88', 'Mo-93', 'Cd-113', 'Sn-119m', 'Te-121',
'Lu-176', 'Os-191m+', 'Pb-205', 'Bi-210ms',
)
#if act.daughter in known_diff: continue
nub_s, nub_ds, act_s = v['half_life_s'], v['half_life_s_err'], act.Thalf_hrs*3600.0
# Te-123 is listed as stable in NUBASE2020
if not np.isfinite(nub_s):
# print(f"{act.isotope} => {act.daughter}: T1/2 = {act.Thalf_str} != stbl")
continue
# # Ignore long and short half lives (in seconds)
# if not (600 <= nub_s <= 10*365*24*3600):
# continue
decay_modes.update(v['decay_modes'].keys())
if show_table: # print new table of half-lives
digits = int(log10(nub_s)) - int(log10(nub_ds)) + 1
print(f" \"{act.daughter}\": ({nub_s:.{digits}e}, {nub_ds:.1e}, \"{v['half_life']}\"),") # {U(nub_s, nub_ds):.2uS}
continue
# Note: IS is isotopic abundance for stable and long-lived isotopes
# Note: 2B+ from Gd152 has 0 probability
#if any(mode not in {'B-', 'IT', 'B+', 'EC', 'A', 'IS', '2B+'} for mode in v['decay_modes'].keys()):
# print(f"** rare {d_symbol}{d_isotope}{v['isomer']} => {act.reaction}", v['decay_modes'])
diff = abs(nub_s - act_s)/nub_s # relative diff between nubase and activation calculator
target = nub_ds/nub_s # relative uncertainty in nub_s
target = 0.005 # 0.5%
target = 0.05 # 5%
target = 0.2 # 20%
if diff > target:
#print(act.daughter, d_symbol, d_isotope, d_isomer, code)
#print(f"{act.isotope}=>{act.daughter}: T1/2 = {act.Thalf_str} ({act.Thalf_hrs*3600.:.3e} s)")
#print(f" {v['element']}{v['isomer']}[{v['isomer_flag']}]: {v['half_life']:>10s} ({v['half_life_s']:10.3e} s) {v['decay_modes']}")
print(f"{act.isotope:6} => {act.daughter:<9}: {int(diff*100):3d}% ΔT½ ({act.Thalf_str} != {v['half_life']} ± {nub_ds/nub_s*100:.1f}%)")
if show_table:
print("}")
return
print(f"There are {len(isotopes)} halflives in NUBASE of which {len(checked)} are used in the activation calculator.")
print(f"Decay modes used in activation isotopes:", decay_modes)
joined = {key[:2]:value for key, value in isotopes.items()}
masses = {(el.number, iso): el[iso] for el in elements for iso in el.isotopes}
print(f"There are {len(joined)} isotopes in NUBASE and {len(masses)} isotopes in periodictable")
if all(m in joined for m in masses.keys()):
print(f"All isotopes from periodictable are in nubase")
if 0 and any(m not in masses for m in joined.keys()):
result = defaultdict(list)
for key, value in joined.keys():
result[key].append(value)
for el in elements:
print(f"{el}:", " ".join(f"{iso}" if iso in el.isotopes else f"*{iso}" for iso in result[el.number]))
# Note: decay energy is the difference in excess energy
if __name__ == "__main__":
# Tell activation.py to use activation.dat for halflife values
import periodictable.activation
periodictable.activation.use_nubase2020_halflife = False
main(show_table=False) # Show differences from activation.dat values
#main(show_table=True) # Show halflife table to include in activation.py
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