Extracting the parent KZA values from GENDF files.

src/DataLib/fendl32B_retrofit/groupr_tools.py

@@ -250,4 +250,4 @@ def cleanup_njoy_files(output_path = 'njoy_ouput'):
     njoy_files = [INPUT, 'tape20', 'tape21']
     for file in njoy_files:
         Path.unlink(Path(file))
-    Path('output').rename(Path(output_path))
+    Path('output').rename(Path(output_path))

src/DataLib/fendl32B_retrofit/process_fendl3.2.py

@@ -16,8 +16,10 @@ def main():
     material_id, MTs = tp.extract_endf_specs(endf_path)
     njoy_input = groupr_tools.fill_input_template(material_id, MTs, 'Fe', 56, mt_dict)
     groupr_tools.write_njoy_input_file(njoy_input)
-    groupr_tools.run_njoy('Fe', 56, material_id)
+    gendf_path = groupr_tools.run_njoy('Fe', 56, material_id)
     groupr_tools.cleanup_njoy_files()
 
+    pKZA = tp.extract_gendf_pkza(gendf_path)
+
 if __name__ == '__main__':
     main()

src/DataLib/fendl32B_retrofit/tendl_processing.py

@@ -21,4 +21,32 @@ def extract_endf_specs(path):
     # Extract the MT numbers that are present in the file
     MTs = [MT.MT for MT in file.sections.to_list()]
 
-    return matb, MTs
+    return matb, MTs
+
+def extract_gendf_pkza(gendf_path):
+    """
+    Read in and parse the contents of a GENDF file to construct the parent
+        KZA. KZA values are defined as ZZAAAM, where ZZ is the isotope's
+        atomic number, AAA is the mass number, and M is the isomeric state
+        (0 if non-isomeric).
+
+    Arguments:
+        gendf_path (str): File path to the GENDF file being analyzed.
+        M (str, optional): Identifier of isomer, signified by the letter "M"
+            at the end of the mass number string.
+
+            Defaults to None and will be otherwise defined internally.
+
+    Returns:
+        pKZA (int): Parent KZA identifier.
+    """
+
+    with open(gendf_path, 'r') as f:
+        first_line = f.readline()
+    Z, element, A = first_line.split('-')[:3]
+
+    Z = int(Z)
+    M = 1 if 'm' in A.lower() else 0
+    A = int(A.lower().split(' ')[0].split('m')[0])
+    pKZA = (Z * 1000 + A) * 10 + M
+    return pKZA

src/DataLib/fendl32B_retrofit/test_groupr_tools.py

@@ -17,8 +17,7 @@
             'Fe',
             56,
             mt_dict,
-            '''
-groupr/
+            '''groupr/
  20 21 0 31/
  2631 17 0 11 0 1 1 1/
  "26-Fe-56 for TENDL 2017"/

src/DataLib/fendl32B_retrofit/test_tendl_processing.py

@@ -1,6 +1,6 @@
 # Import packages
 import pytest
-import tendl_preprocessing as tpp
+import tendl_processing as tp
 
 dir = './files_for_tests'
 
@@ -16,9 +16,19 @@
     ]
 )
 def test_extract_endf_specs(endf_file, exp):
-    obs = tpp.extract_endf_specs(f'{dir}/{endf_file}')
+    obs = tp.extract_endf_specs(f'{dir}/{endf_file}')
     assert obs == exp
 
 def test_extract_endf_specs_empty_endf():
     with pytest.raises(Exception, match='std::exception'):
-        tpp.extract_endf_specs(f'{dir}/endf_test2.tendl')
+        tp.extract_endf_specs(f'{dir}/endf_test2.tendl')
+
+@pytest.mark.parametrize(
+    "gendf_file, exp",
+    [
+        ('gendf_test1.gendf', 260560)
+    ]
+)
+def test_extract_gendf_pkza(gendf_file, exp):
+    obs = tp.extract_gendf_pkza(f'{dir}/{gendf_file}')
+    assert obs == exp