Comparison of FENDL3.2b with FENDL2.0 for select isotopes and reactions.

src/DataLib/fendl32B_retrofit/fendl2_comparison/Cl35_n2p.gendf

@@ -0,0 +1,6 @@
+ 170350 1110   15   CL 35  (N,2P )P  34                1.0000+00* 
+ ADL-3                                     
+
+ 1.03281E-03 5.26950E-04 3.71605E-04 1.99564E-04 3.19898E-05 1.25507E-05
+ 4.54330E-06 1.35669E-06 2.98628E-07 5.23140E-08 3.36895E-08 2.47288E-08
+ 1.44759E-08 2.28141E-09 0.00000E+00

src/DataLib/fendl32B_retrofit/fendl2_comparison/Co59_nγ.gendf

@@ -0,0 +1,33 @@
+ 270590 1020  175   CO 59  (N,G  )CO 60G               5.2000-01* 
+ JEF-2.2; RN - ---/SYS                     
+
+ 1.63076E-04 2.31130E-04 2.71898E-04 3.34954E-04 4.37590E-04 4.51067E-04
+ 4.58003E-04 4.63075E-04 4.56085E-04 4.45186E-04 4.21674E-04 3.98038E-04
+ 3.76267E-04 3.51476E-04 3.28715E-04 3.07227E-04 3.02375E-04 3.12399E-04
+ 3.21716E-04 3.30649E-04 3.42755E-04 3.71407E-04 4.01101E-04 4.28384E-04
+ 4.46112E-04 4.59112E-04 4.79606E-04 5.06316E-04 5.37881E-04 5.68598E-04
+ 5.97648E-04 6.31200E-04 6.67432E-04 7.19775E-04 7.97541E-04 8.94342E-04
+ 9.60584E-04 1.00075E-03 1.04540E-03 1.08706E-03 1.12751E-03 1.17258E-03
+ 1.20988E-03 1.24958E-03 1.24928E-03 1.24892E-03 1.29299E-03 1.33154E-03
+ 1.38284E-03 1.44602E-03 1.52306E-03 1.59854E-03 1.66880E-03 1.74906E-03
+ 1.84170E-03 2.00423E-03 2.16553E-03 2.30104E-03 2.54463E-03 2.69107E-03
+ 2.79031E-03 2.86624E-03 2.85928E-03 2.85712E-03 2.86068E-03 2.87141E-03
+ 2.88550E-03 2.90498E-03 2.92539E-03 2.95429E-03 2.98964E-03 3.02512E-03
+ 3.06430E-03 3.11696E-03 3.17252E-03 3.22280E-03 3.32292E-03 3.47153E-03
+ 3.57322E-03 3.66476E-03 3.80511E-03 4.01093E-03 4.13595E-03 4.22771E-03
+ 4.22812E-03 4.22817E-03 4.29732E-03 4.52405E-03 4.71916E-03 4.90325E-03
+ 5.06299E-03 5.21706E-03 5.39983E-03 5.61907E-03 5.83812E-03 6.04587E-03
+ 6.23643E-03 6.40466E-03 6.68857E-03 7.01554E-03 7.32169E-03 7.60731E-03
+ 7.83903E-03 8.11908E-03 7.65394E-03 3.55922E-03 3.93837E-03 5.10375E-03
+ 7.27221E-03 4.34722E-03 4.87460E-03 6.20238E-03 6.55539E-03 8.14067E-03
+ 7.66306E-03 1.40577E-02 1.42404E-02 1.53539E-02 1.75365E-02 2.22528E-02
+ 2.58580E-02 1.04219E-02 1.24465E-02 9.80460E-03 2.13873E-02 1.46298E-02
+ 3.01319E-02 2.76998E-02 2.90135E-02 1.81846E-02 1.33533E-01 1.01621E-01
+ 1.22063E-02 8.14578E-03 1.09470E-01 6.05879E-03 5.10611E-03 4.57373E-03
+ 4.19392E-03 4.02672E-03 1.37380E-02 5.46468E-03 7.63845E-03 1.16694E-02
+ 1.95915E-02 3.67390E-02 7.92566E-02 2.18034E-01 9.87435E-01 5.94245E+01
+ 3.87962E+01 2.25866E+00 1.15954E+00 8.60910E-01 7.50581E-01 7.15737E-01
+ 7.19491E-01 7.49133E-01 7.97837E-01 8.64110E-01 9.46694E-01 1.04561E+00
+ 1.16166E+00 1.29734E+00 1.45376E+00 1.63166E+00 1.83836E+00 2.07119E+00
+ 2.33778E+00 2.64018E+00 2.98592E+00 3.37670E+00 3.82313E+00 7.31035E+00
+ 1.51429E+01

src/DataLib/fendl32B_retrofit/fendl2_comparison/Cr52_np.gendf

@@ -0,0 +1,10 @@
+ 240520 1030   38   CR 52  (N,P  )V  52                1.0000+00* 
+ ADL-3                                     
+
+ 3.55336E-02 4.60646E-02 5.05820E-02 5.73165E-02 6.89661E-02 7.27693E-02
+ 7.61699E-02 7.82334E-02 7.98318E-02 8.01979E-02 7.91889E-02 7.79585E-02
+ 7.60540E-02 7.28478E-02 6.91464E-02 6.49399E-02 6.04711E-02 5.55452E-02
+ 5.03544E-02 4.51117E-02 3.96357E-02 3.43672E-02 2.91869E-02 2.38878E-02
+ 2.05388E-02 1.81219E-02 1.43092E-02 9.96998E-03 5.84202E-03 3.17528E-03
+ 1.91064E-03 7.14613E-04 2.35443E-04 1.76958E-04 1.06257E-04 4.22540E-05
+ 2.77957E-06 0.00000E+00

src/DataLib/fendl32B_retrofit/fendl2_comparison/Fe56_np.gendf

@@ -0,0 +1,10 @@
+ 260560 1030   40   FE 56  (N,P  )MN 56                1.0000+00* 
+ IRDF-90.2                                 
+
+ 5.78494E-02 7.03885E-02 7.65910E-02 8.54927E-02 1.03113E-01 1.08223E-01
+ 1.11960E-01 1.14978E-01 1.16647E-01 1.16545E-01 1.13628E-01 1.08077E-01
+ 1.00616E-01 8.80111E-02 7.94939E-02 7.13988E-02 6.28621E-02 5.72431E-02
+ 5.24037E-02 4.63660E-02 4.14261E-02 3.64617E-02 3.07969E-02 2.72675E-02
+ 2.46129E-02 2.10466E-02 1.64790E-02 1.11513E-02 6.51717E-03 3.17490E-03
+ 1.45158E-03 6.70422E-04 2.59842E-04 4.66349E-05 3.32348E-06 2.61601E-07
+ 4.09019E-08 1.40521E-08 7.80707E-10 0.00000E+00

src/DataLib/fendl32B_retrofit/fendl2_comparison/Fe56_nγ.gendf

@@ -0,0 +1,33 @@
+ 260560 1020  175   FE 56  (N,G  )FE 57                1.0000+00* 
+ ENDF/B-VI                                 
+
+ 8.76548E-04 9.42826E-04 9.43460E-04 9.27353E-04 8.52640E-04 8.11233E-04
+ 7.71474E-04 7.29954E-04 6.79017E-04 6.18513E-04 5.27280E-04 4.69594E-04
+ 4.15263E-04 3.66423E-04 3.33569E-04 3.17532E-04 3.07280E-04 3.02602E-04
+ 3.03711E-04 3.12189E-04 3.24104E-04 3.52677E-04 3.82480E-04 4.15537E-04
+ 4.42409E-04 4.62303E-04 4.94060E-04 5.34169E-04 5.79617E-04 6.23899E-04
+ 6.66171E-04 7.17555E-04 7.73582E-04 8.55061E-04 1.08279E-03 1.48067E-03
+ 1.67707E-03 1.78446E-03 1.86724E-03 1.91014E-03 1.94992E-03 1.98364E-03
+ 1.97776E-03 1.95306E-03 1.95306E-03 1.95318E-03 1.92578E-03 1.90138E-03
+ 1.86922E-03 1.85804E-03 1.87279E-03 1.89121E-03 1.90829E-03 1.92398E-03
+ 1.94049E-03 1.99756E-03 2.06470E-03 2.11751E-03 2.20326E-03 2.29312E-03
+ 2.35445E-03 2.50396E-03 2.66421E-03 2.95196E-03 4.15091E-03 6.40762E-03
+ 8.06723E-03 7.86761E-03 6.33147E-03 6.40855E-03 6.95907E-03 5.64672E-03
+ 4.66698E-03 5.31992E-03 4.96726E-03 4.72508E-03 4.94772E-03 4.62660E-03
+ 2.78356E-03 3.28077E-03 6.32910E-03 5.68335E-03 6.42675E-03 8.19770E-03
+ 8.19868E-03 8.19927E-03 5.20492E-03 5.31759E-03 7.50693E-03 7.93214E-03
+ 5.00291E-03 6.69457E-03 5.90659E-03 9.12188E-03 6.01730E-03 6.40112E-03
+ 6.86174E-03 1.61159E-03 1.62127E-03 9.65546E-03 6.57874E-03 1.01663E-02
+ 5.28260E-03 5.40098E-03 1.29063E-02 1.38721E-02 1.29316E-02 2.63523E-02
+ 1.22643E-02 3.10049E-04 8.83635E-03 7.47023E-03 1.31364E-02 4.50177E-03
+ 1.70160E-02 4.63741E-03 1.08067E-02 3.86445E-02 1.25036E-02 7.38670E-03
+ 3.47556E-03 2.32661E-03 1.68903E-02 1.46881E-03 1.03882E-03 6.09449E-04
+ 4.08378E-04 4.45371E-04 5.38778E-04 7.21621E-04 9.98272E-04 1.29924E-03
+ 1.53597E-03 1.75843E-03 2.00783E-03 2.23458E-03 2.38104E-03 5.87520E-03
+ 2.97639E-03 3.71825E-03 5.51045E-03 5.37213E-01 8.41383E-03 1.04065E-02
+ 1.28738E-02 1.57881E-02 1.87296E-02 2.22233E-02 2.61702E-02 3.05153E-02
+ 3.53642E-02 4.08925E-02 4.69606E-02 5.38176E-02 6.16419E-02 7.02361E-02
+ 7.99753E-02 9.11971E-02 1.03476E-01 1.17654E-01 1.33675E-01 1.51559E-01
+ 1.72149E-01 1.95195E-01 2.21348E-01 2.51086E-01 2.84445E-01 3.22476E-01
+ 3.65949E-01 4.13976E-01 4.69906E-01 5.32638E-01 6.03391E-01 1.15878E+00
+ 2.40364E+00

src/DataLib/fendl32B_retrofit/fendl2_comparison/Ni58_n2n.gendf

@@ -0,0 +1,6 @@
+ 280580  160   13   NI 58  (N,2N )NI 57                1.0000+00* 
+ IRDF-90.2                                 
+
+ 7.56467E-02 6.69681E-02 6.45875E-02 5.84855E-02 4.31294E-02 3.68879E-02
+ 3.03852E-02 2.32825E-02 1.65977E-02 1.01586E-02 2.69195E-03 1.47943E-04
+ 0.00000E+00

src/DataLib/fendl32B_retrofit/fendl2_comparison/fendl_comparison.py

@@ -0,0 +1,289 @@
+# Import packages
+import argparse
+import matplotlib.pyplot as plt
+import numpy as np
+from pandas import read_csv
+from ast import literal_eval
+from pathlib import Path
+import sys
+sys.path.append('../groupr_tools.py')
+from groupr_tools import elements
+
+vitamin_J = np.array([
+   0.00001000, 0.10000000, 0.41399000, 0.53158000, 0.68256000, 0.87642000,
+   1.12540000, 1.44500000, 1.85540000, 2.38240000, 3.05900000, 3.92790000,
+   5.04350000, 6.47600000, 8.31530000, 10.6770000, 13.7100000, 17.6030000,
+   22.6030000, 29.0230000, 37.2670000, 47.8510000, 61.4420000, 78.8930000,
+   101.300000, 130.070000, 167.020000, 214.450000, 275.360000, 353.580000,
+   454.000000, 582.950000, 748.520000, 961.120000, 1234.10000, 1584.60000,
+   2034.70000, 2248.70000, 2485.20000, 2612.60000, 2746.50000, 3035.40000,
+   3354.60000, 3707.40000, 4307.40000, 5530.80000, 7101.70000, 9118.80000,
+   10595.0000, 11709.0000, 15034.0000, 19305.0000, 21875.0000, 23579.0000,
+   24176.0000, 24788.0000, 26058.0000, 27000.0000, 28500.0000, 31828.0000,
+   34307.0000, 40868.0000, 46309.0000, 52475.0000, 56562.0000, 67379.0000,
+   72000.0000, 79500.0000, 82500.0000, 86517.0000, 98037.0000, 111090.000,
+   116790.000, 122770.000, 129070.000, 135690.000, 142640.000, 149960.000,
+   157640.000, 165730.000, 174220.000, 183160.000, 192550.000, 202420.000,
+   212800.000, 223710.000, 235180.000, 247240.000, 273240.000, 287250.000,
+   294520.000, 297200.000, 298500.000, 301970.000, 333730.000, 368830.000,
+   387740.000, 407620.000, 450490.000, 497870.000, 523400.000, 550230.000,
+   578440.000, 608100.000, 639280.000, 672060.000, 706510.000, 742740.000,
+   780820.000, 820850.000, 862940.000, 907180.000, 961640.000, 1002600.00,
+   1108000.00, 1164800.00, 1224600.00, 1287300.00, 1353400.00, 1422700.00,
+   1495700.00, 1572400.00, 1653000.00, 1737700.00, 1826800.00, 1920500.00,
+   2019000.00, 2122500.00, 2231300.00, 2306900.00, 2345700.00, 2365300.00,
+   2385200.00, 2466000.00, 2592400.00, 2725300.00, 2865000.00, 3011900.00,
+   3166400.00, 3328700.00, 3678800.00, 4065700.00, 4493300.00, 4723700.00,
+   4965900.00, 5220500.00, 5488100.00, 5769500.00, 6065300.00, 6376300.00,
+   6592400.00, 6703200.00, 7046900.00, 7408200.00, 7788000.00, 8187300.00,
+   8607100.00, 9048400.00, 9512300.00, 10000000.0, 10513000.0, 11052000.0,
+   11618000.0, 12214000.0, 12523000.0, 12840000.0, 13499000.0, 13840000.0,
+   14191000.0, 14550000.0, 14918000.0, 15683000.0, 16487000.0, 16905000.0,
+   17333000.0, 19640000.0
+][::-1]) / 1e6
+
+def args():
+   """"
+   Configure argparser for the FENDL3.2b/FENDL2.0 comparison script.
+
+   Arguments:
+      None
+
+   Returns:
+      argparse.Namespace: Argparse object that contains the user specified
+         arguments for executing the script.
+   """
+
+   parser = argparse.ArgumentParser()
+
+   parser.add_argument(
+      '--element', '-e', required=True, nargs='?',
+      help='''Chemical symbol for the selected element to analyze.'''
+   )
+   parser.add_argument(
+      '--mass_number', '-a', required=True, nargs='?',
+      help = '''Mass number for the selected isotope. If the target is an
+      isomer, type "m" after the mass number in the same string.'''
+   )
+   parser.add_argument(
+      '--emitted_particles', '-p', required=True, nargs='?',
+      help='''String of the emission from the target reaction.
+      For example, for an (n,γ) reaction, type "gamma".'''
+   )
+
+   return parser.parse_args()
+
+def prepend_with_zeros(cross_sections):
+   """
+   Include zeroes into the beginning of a list such that the total length of
+      of the list is 175, corresponding to the Vitamin-J group structure.
+
+   Arguments:
+      cross_sections (list): List of cross sections, of length less than or
+         equal to 175.
+
+   Returns:
+      cross_sections (list): Potentially modified list of cross sections, with
+         zeroes prepended to bring the length of the list to 175.
+   """
+
+   current_length = len(cross_sections)
+   zeros_needed = 175 - current_length
+   cross_sections = [0] * zeros_needed + cross_sections
+
+   return cross_sections
+
+
+def fendl3_cross_sections(gendf_data_csv, element, A, emitted_particles):
+   """
+   Extracts the cross section data for a specific isotope and activation
+      reaction for FENDL3.2b activation data that was converted to a
+      Vitamin-J groupwise structure with a Vitamin-E weight function using the
+      NJOY GROUPR module.
+
+   Arguments:
+      gendf_data_csv (str): Path to a CSV containing the extracted cross
+         section data from a GENDF file produced by processing a TENDL 2017
+         file with GROUPR.
+      element (str): Chemical symbol for the selected element.
+      A (str or int): Mass number for the selected isotope/isomer.
+      emitted_particles (str): Particle product(s) of a neutron activation,
+         written together in a single string.
+
+   Returns:
+      cross_sections (numpy.array): Array containing cross section values for
+         the 175 Vitamin-J energy groups.
+   """
+
+   fendl3_df = read_csv(gendf_data_csv)
+
+   Z = elements[element]
+   M = 1 if 'm' in str(A).lower() else 0
+   A = int(str(A).lower().split(' ')[0].split('m')[0])
+   pkZA = (Z * 1000 + A) * 10 + M
+
+   single_isotope_data = fendl3_df[fendl3_df['Parent KZA'] == pkZA]
+   single_isotope_reaction = single_isotope_data[
+      single_isotope_data['Emitted Particles'] == emitted_particles
+   ]
+   cross_sections = prepend_with_zeros(list(
+      single_isotope_reaction['Cross Sections'].apply(literal_eval)
+   )[0])
+
+   return np.array(cross_sections)
+
+def fendl2_cross_sections(element, A, emitted_particles, dir = '.'):
+   """
+   Extracts the cross section data for a specific isotope and activation
+      reaction for groupwise FENDL2.0 activation data in a GENDF file.
+
+   Arguments:
+      element (str): Chemical symbol for the selected element.
+      A (str or int): Mass number for the selected isotope/isomer.
+      dir (str, optional): Path to the directory containing the GENDF file.
+         Defaults to the present working directory ('.').
+
+   Returns:
+      cross_sections (numpy.array): Array containing cross section values for
+         the 175 Vitamin-J energy groups.
+   """
+
+   dir = Path(dir)
+   gendf_data = list(dir.glob(f'*{element}*{A}*{emitted_particles}.gendf'))[0]
+
+   with open(gendf_data, 'r') as f:
+      gendf = f.read()
+   gendf_lines = gendf.split('\n')[3:]
+
+   cross_sections = []
+   for line in gendf_lines:
+      values = line.split(' ')
+      for value in values:
+         if value:
+            cross_sections.append(float(value))
+
+   return np.array(prepend_with_zeros(cross_sections))
+
+def replace_with_greek(emitted_particles):
+   """
+   Replaces Anglicized Greek letters to the Greek alphabet.
+
+   Arguments:
+      emitted_particles (str): String of particle names which may or may not
+         contain Greek letters written out in English.
+
+   Returns:
+      emitted_particles (str): String of particle names wherein any particles
+         that contain a Greek letter are written in Greek.
+   """
+
+   greek_dict = {'gamma': 'γ', 'alpha': 'α'}
+
+   for eng, grk in greek_dict.items():
+      emitted_particles = emitted_particles.replace(eng, grk)
+
+   return emitted_particles
+
+def calculate_stats(array1, array2):
+   """
+   Calculate the mean and maximum percent differences of two numpy arrays.
+
+   Arguments:
+      array1 (numpy.array): A numpy array containing the cross section data
+         from one FENDL version.
+      array2 (numpy.array): A numpy array containing the cross section data
+         from a different FENDL version.
+
+   Returns:
+      mean_percent_diff (float): The calculated mean percent difference
+         between the two arrays.
+      max_percent_diff (float): The calculated maximum percent difference
+         between the two arrays.
+   """
+
+   percent_diffs = np.array([
+      (array1[i] - array2[i]) / array1[i] * 100 if array1[i] != 0 else 0.0
+      for i in range(len(array1))
+   ])
+
+   mean_percent_diff = np.mean(np.abs(percent_diffs))
+   max_percent_diff = np.max(np.abs(percent_diffs))
+
+   return mean_percent_diff, max_percent_diff
+
+def comp_plot(f2, f3, emitted_particles, mean_percent_diff, max_percent_diff):
+   """
+   Create a comparative plot for the cross section data from FENDL3.2b and
+      FENDL2.0 for a specific isotope.
+
+   Arguments:
+      f2 (numpy.array): A numpy array containing the cross section data
+         from FENDL2.0.
+      f3 (numpy.array): A numpy array containing the cross section data
+         from FENDL3.2b.
+      emitted_particles (str): Particle product(s) of a neutron activation,
+         written together in a single string.
+      mean_percent_diff (float): The calculated mean percent difference
+         between the two arrays.
+      max_percent_diff (float): The calculated maximum percent difference
+         between the two arrays.
+
+   Returns:
+      None           
+   """
+
+   groups = range(175)
+   plt.figure(figsize=(15,8))
+   plt.plot(groups, f3, label='GROUPR-processed FENDL3.2b',
+            alpha=0.5, color='b')
+   plt.plot(groups, f2, label='FENDL2.0', alpha=0.5, color = 'r')
+   plt.xlabel('Energy (MeV)', fontsize='medium')
+   plt.ylabel('Cross Section (b)', fontsize='medium')
+   plt.title(
+      ('Comparison of FENDL3.2b GROUPR-processed cross sections with ' 
+      f'FENDL2.0 data \n for the {args().element}-{args().mass_number} '
+      f'(n,{emitted_particles}) reaction with the 175 group Vitamin-J '
+      'structure \n and the Vitamin-E micro-flux weighting function'),
+      fontsize='x-large'
+      )
+   plt.yscale('log')
+   xtick_indices = [0, 20, 40, 60, 80, 100, 120, 140, 160, 174]
+   xtick_labels = [f'{vitamin_J[i]:.2e}' for i in xtick_indices]
+   plt.xticks(xtick_indices, xtick_labels, rotation=45)
+   plt.gca().invert_xaxis()
+   plt.legend(
+      title=(
+         f'Mean percent difference: {mean_percent_diff:.2f}% \n'
+         f'Max percent difference: {max_percent_diff:.2f}%'
+         ), 
+      fontsize='medium', 
+      title_fontsize='medium', 
+   )
+   plt.grid()
+   plt.savefig(
+      (
+         f'fendl_comp_for_{args().element}-{args().mass_number}_'
+         f'(n,{emitted_particles}).png')
+   )
+
+##############################################################################
+
+def fendl_comparison():
+   """
+   Main method when run as a command line script.
+   """
+
+   emitted_particles = replace_with_greek(args().emitted_particles)
+   f2 = fendl2_cross_sections(args().element, args().mass_number,
+                              emitted_particles)
+   f3 = fendl3_cross_sections('../cumulative_gendf_data.csv',
+                              args().element, args().mass_number,
+                              emitted_particles)
+
+   mean_percent_diff, max_percent_diff = calculate_stats(f2,f3)
+   comp_plot(f2, f3, emitted_particles, mean_percent_diff, max_percent_diff)
+
+##############################################################################
+
+if __name__ == '__main__':
+   fendl_comparison()