# HG changeset patch
# User muon-spectroscopy-computational-project
# Date 1724422259 0
# Node ID 204c4afe2f1e244a42a5401f6666e703179ec870
# Parent  1d08395c1a9fd519e53d6337bce5e879b4014a93
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_select_paths commit 4814f53888643f1d3667789050914675fffb7d59

diff -r 1d08395c1a9f -r 204c4afe2f1e larch_select_paths.py
--- a/larch_select_paths.py	Thu Apr 11 09:02:33 2024 +0000
+++ b/larch_select_paths.py	Fri Aug 23 14:10:59 2024 +0000
@@ -58,9 +58,10 @@
 class GDSWriter:
     def __init__(self, default_variables: "dict[str, dict]"):
         self.default_properties = {
+            "degen": {"name": "degen"},
             "s02": {"name": "s02"},
             "e0": {"name": "e0"},
-            "deltar": {"name": "alpha*reff"},
+            "deltar": {"name": "alpha"},
             "sigma2": {"name": "sigma2"},
         }
         self.rows = [
@@ -113,9 +114,14 @@
             raise ValueError(f"{formatted_name} already used as variable name")
         self.names.add(formatted_name)
 
+        if value is not None:
+            formatted_value = str(value)
+        else:
+            formatted_value = ""
+
         self.rows.append(
-            f"{len(self.rows):4d}, {formatted_name:>24s}, {str(value):>5s}, "
-            f"{expr:>4s}, {str(vary):>4s}\n"
+            f"{len(self.rows):4d}, {formatted_name:>24s}, "
+            f"{formatted_value:>5s}, {expr:>4s}, {str(vary):>4s}\n"
         )
 
     def parse_gds(
@@ -179,8 +185,8 @@
 class PathsWriter:
     def __init__(self, default_variables: "dict[str, dict]"):
         self.rows = [
-            f"{'id':>4s}, {'filename':>24s}, {'label':>24s}, {'s02':>3s}, "
-            f"{'e0':>4s}, {'sigma2':>24s}, {'deltar':>10s}\n"
+            f"{'id':>4s}, {'filename':>24s}, {'label':>24s}, {'degen':>5s}, "
+            f"{'s02':>3s}, {'e0':>4s}, {'sigma2':>24s}, {'deltar':>10s}\n"
         ]
         self.gds_writer = GDSWriter(default_variables=default_variables)
         self.all_combinations = [[0]]  # 0 corresponds to the header row
@@ -323,10 +329,11 @@
         filename: str,
         path_label: str,
         directory_label: str = "",
+        degen: str = "degen",
         s02: str = "s02",
         e0: str = "e0",
         sigma2: str = "sigma2",
-        deltar: str = "alpha*reff",
+        deltar: str = "alpha",
     ) -> int:
         """Format and append row representing a selected FEFF path.
 
@@ -336,13 +343,15 @@
             path_label (str): Label indicating the atoms involved in this path.
             directory_label (str, optional): Label to indicate paths from a
                 separate directory. Defaults to "".
+            degen (str, optional): Path degeneracy variable name.
+                Defaults to "degen".
             s02 (str, optional): Electron screening factor variable name.
                 Defaults to "s02".
             e0 (str, optional): Energy shift variable name. Defaults to "e0".
             sigma2 (str, optional): Mean squared displacement variable name.
                 Defaults to "sigma2".
             deltar (str, optional): Change in path length variable.
-                Defaults to "alpha*reff".
+                Defaults to "alpha".
 
         Returns:
             int: The id of the added row.
@@ -356,8 +365,8 @@
 
         row_id = len(self.rows)
         self.rows.append(
-            f"{row_id:>4d}, {filename:>24s}, {label:>24s}, "
-            f"{s02:>3s}, {e0:>4s}, {sigma2:>24s}, {deltar:>10s}\n"
+            f"{row_id:>4d}, {filename:>24s}, {label:>24s}, {degen:>5s}, "
+            f"{s02:>3s}, {e0:>4s}, {sigma2:>24s}, {deltar + '*reff':>10s}\n"
         )
 
         return row_id
diff -r 1d08395c1a9f -r 204c4afe2f1e larch_select_paths.xml
--- a/larch_select_paths.xml	Thu Apr 11 09:02:33 2024 +0000
+++ b/larch_select_paths.xml	Fri Aug 23 14:10:59 2024 +0000
@@ -2,7 +2,7 @@
     <description>select FEFF paths for XAFS data</description>
     <macros>
         <!-- version of underlying tool (PEP 440) -->
-        <token name="@TOOL_VERSION@">0.9.75</token>
+        <token name="@TOOL_VERSION@">0.9.80</token>
         <!-- version of this tool wrapper (integer) -->
         <token name="@WRAPPER_VERSION@">0</token>
         <!-- citation should be updated with every underlying tool version -->
@@ -45,6 +45,11 @@
     </configfiles>
     <inputs>
         <section name="variables" expanded="false" title="GDS variable defaults" help="Define default values for variables in the EXAFS equation to use for the paths selected below.">
+            <section name="degen" expanded="false" title="N: path degeneracy">
+                <param name="is_common" type="boolean" checked="true" label="Use path default" help="If set, a single variable 'degen' will be used for all paths. Otherwise, each path has a distinct variable."/>
+                <param name="value" type="float" optional="true" min="0.0" label="Value" help="The initial value for 'degen'. This will depend on the structure and path in question. If unset, then the path default will be used."/>
+                <expand macro="vary"/>
+            </section>
             <section name="s02" expanded="false" title="S02: passive electron reduction factor">
                 <param name="is_common" type="boolean" checked="true" label="Common to all paths" help="If set, a single variable 's02' will be used for all paths. Otherwise, each path has a distinct variable."/>
                 <param name="value" type="float" value="1.0" min="0.0" max="1.0" label="Value" help="The initial value for 's02'. This is typically between 0.7 and 1.0."/>
@@ -80,6 +85,12 @@
                 <when value="all">
                     <repeat name="paths" title="Define path variables" help="Overwrite the default variables defined above for chosen paths.">
                         <param name="id" type="integer" value="1" min="1" label="Path ID" help="Numerical id of a path to select, this appears at the end of the label and filename in the path summary CSV."/>
+                        <section name="degen" expanded="false" title="N: path degeneracy">
+                            <expand macro="name"/>
+                            <param name="value" type="float" optional="true" min="0.0" label="Value" help="The initial value for 'degen'. This will depend on the structure and path in question."/>
+                            <expand macro="expr"/>
+                            <expand macro="vary"/>
+                        </section>
                         <section name="s02" expanded="false" title="S02: passive electron reduction factor">
                             <expand macro="name"/>
                             <param name="value" type="float" value="1.0" min="0.0" max="1.0" label="Value" help="The initial value for 's02'. This is typically between 0.7 and 1.0."/>
@@ -123,6 +134,12 @@
                 <when value="manual">
                     <repeat name="paths" title="Select paths" help="Identify paths to use in the fitting by their id, and optionally define their variables. This will overwrite and defaults set above.">
                         <param name="id" type="integer" value="1" min="1" label="Path ID" help="Numerical id of a path to select, this appears at the end of the label and filename in the path summary CSV."/>
+                        <section name="degen" expanded="false" title="N: path degeneracy">
+                            <expand macro="name"/>
+                            <param name="value" type="float" value="1.0" min="0.0" optional="true" label="Value" help="The initial value for 'degen'. This will depend on the structure and path in question. If unset, then the path default will be used."/>
+                            <expand macro="expr"/>
+                            <expand macro="vary"/>
+                        </section>
                         <section name="s02" expanded="false" title="S02: passive electron reduction factor">
                             <expand macro="name"/>
                             <param name="value" type="float" value="1.0" min="0.0" max="1.0" label="Value" help="The initial value for 's02'. This is typically between 0.7 and 1.0."/>
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/gds_altered_defaults.csv
--- a/test-data/gds_altered_defaults.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/gds_altered_defaults.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,5 +1,6 @@
   id,                     name, value, expr, vary
-   1,                      s02,   0.1,     , False
-   2,                       e0,   0.1,     , True
-   3,                    alpha,  10.0,     , False
-   4,                   sigma2, 0.003,     , True
+   1,                    degen,      ,     , True
+   2,                      s02,   0.1,     , False
+   3,                       e0,   0.1,     , True
+   4,                    alpha,  10.0,     , False
+   5,                   sigma2, 0.003,     , True
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/gds_default.csv
--- a/test-data/gds_default.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/gds_default.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,5 +1,6 @@
   id,                     name, value, expr, vary
-   1,                      s02,   1.0,     , True
-   2,                       e0,   0.0,     , True
-   3,                    alpha,   0.0,     , True
-   4,                   sigma2, 0.003,     , True
+   1,                    degen,      ,     , True
+   2,                      s02,   1.0,     , True
+   3,                       e0,   0.0,     , True
+   4,                    alpha,   0.0,     , True
+   5,                   sigma2, 0.003,     , True
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/gds_include_path_3_custom_name.csv
--- a/test-data/gds_include_path_3_custom_name.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/gds_include_path_3_custom_name.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,6 +1,7 @@
   id,                     name, value, expr, vary
-   1,                      s02,   1.0,     , True
-   2,                       e0,   0.0,     , True
-   3,                    alpha,   0.0,     , True
-   4,                   sigma2, 0.003,     , True
-   5,              custom_name, 0.003,     , True
+   1,                    degen,      ,     , True
+   2,                      s02,   1.0,     , True
+   3,                       e0,   0.0,     , True
+   4,                    alpha,   0.0,     , True
+   5,                   sigma2, 0.003,     , True
+   6,              custom_name, 0.003,     , True
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/gds_include_path_3_custom_name_value.csv
--- a/test-data/gds_include_path_3_custom_name_value.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/gds_include_path_3_custom_name_value.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,6 +1,7 @@
   id,                     name, value, expr, vary
-   1,                      s02,   1.0,     , True
-   2,                       e0,   0.0,     , True
-   3,                    alpha,   0.0,     , True
-   4,                   sigma2, 0.003,     , True
-   5,              custom_name, 0.005,     , False
+   1,                    degen,      ,     , True
+   2,                      s02,   1.0,     , True
+   3,                       e0,   0.0,     , True
+   4,                    alpha,   0.0,     , True
+   5,                   sigma2, 0.003,     , True
+   6,              custom_name, 0.005,     , False
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/gds_merge_custom.csv
--- a/test-data/gds_merge_custom.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/gds_merge_custom.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,7 +1,8 @@
   id,                     name, value, expr, vary
-   1,                      s02,   1.0,     , True
-   2,                       e0,   0.0,     , True
-   3,                    alpha,   0.0,     , True
-   4,                   sigma2, 0.003,     , True
-   5,            custom_name_1, 0.003,     , True
-   6,            custom_name_2, 0.003,     , True
+   1,                    degen,      ,     , True
+   2,                      s02,   1.0,     , True
+   3,                       e0,   0.0,     , True
+   4,                    alpha,   0.0,     , True
+   5,                   sigma2, 0.003,     , True
+   6,            custom_name_1, 0.003,     , True
+   7,            custom_name_2, 0.003,     , True
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/sp_criteria.csv
--- a/test-data/sp_criteria.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/sp_criteria.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,4 +1,4 @@
-  id,                 filename,                    label, s02,   e0,                   sigma2,     deltar
-   1,        feff/feff0001.dat,                   S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   2,        feff/feff0002.dat,                   S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-   3,        feff/feff0005.dat,                   S.Fe.5, s02,   e0,                   sigma2, alpha*reff
+  id,                 filename,                    label, degen, s02,   e0,                   sigma2,     deltar
+   1,        feff/feff0001.dat,                   S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   2,        feff/feff0002.dat,                   S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+   3,        feff/feff0005.dat,                   S.Fe.5, degen, s02,   e0,                   sigma2, alpha*reff
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/sp_default.csv
--- a/test-data/sp_default.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/sp_default.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,9 +1,9 @@
-  id,                 filename,                    label, s02,   e0,                   sigma2,     deltar
-   1,        feff/feff0001.dat,                   S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   2,        feff/feff0002.dat,                   S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-   3,        feff/feff0003.dat,                  Fe.Fe.3, s02,   e0,                   sigma2, alpha*reff
-   4,        feff/feff0004.dat,                   S.Fe.4, s02,   e0,                   sigma2, alpha*reff
-   5,        feff/feff0005.dat,                   S.Fe.5, s02,   e0,                   sigma2, alpha*reff
-   6,        feff/feff0006.dat,                 S.S.Fe.6, s02,   e0,                   sigma2, alpha*reff
-   7,        feff/feff0007.dat,                 S.S.Fe.7, s02,   e0,                   sigma2, alpha*reff
-   8,        feff/feff0008.dat,                  Fe.Fe.8, s02,   e0,                   sigma2, alpha*reff
+  id,                 filename,                    label, degen, s02,   e0,                   sigma2,     deltar
+   1,        feff/feff0001.dat,                   S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   2,        feff/feff0002.dat,                   S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+   3,        feff/feff0003.dat,                  Fe.Fe.3, degen, s02,   e0,                   sigma2, alpha*reff
+   4,        feff/feff0004.dat,                   S.Fe.4, degen, s02,   e0,                   sigma2, alpha*reff
+   5,        feff/feff0005.dat,                   S.Fe.5, degen, s02,   e0,                   sigma2, alpha*reff
+   6,        feff/feff0006.dat,                 S.S.Fe.6, degen, s02,   e0,                   sigma2, alpha*reff
+   7,        feff/feff0007.dat,                 S.S.Fe.7, degen, s02,   e0,                   sigma2, alpha*reff
+   8,        feff/feff0008.dat,                  Fe.Fe.8, degen, s02,   e0,                   sigma2, alpha*reff
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/sp_include_path_3.csv
--- a/test-data/sp_include_path_3.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/sp_include_path_3.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,4 +1,4 @@
-  id,                 filename,                    label, s02,   e0,                   sigma2,     deltar
-   1,        feff/feff0001.dat,                   S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   2,        feff/feff0002.dat,                   S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-   3,        feff/feff0003.dat,                  Fe.Fe.3, s02,   e0,                   sigma2, alpha*reff
+  id,                 filename,                    label, degen, s02,   e0,                   sigma2,     deltar
+   1,        feff/feff0001.dat,                   S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   2,        feff/feff0002.dat,                   S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+   3,        feff/feff0003.dat,                  Fe.Fe.3, degen, s02,   e0,                   sigma2, alpha*reff
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/sp_include_path_3_custom_name.csv
--- a/test-data/sp_include_path_3_custom_name.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/sp_include_path_3_custom_name.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,4 +1,4 @@
-  id,                 filename,                    label, s02,   e0,                   sigma2,     deltar
-   1,        feff/feff0001.dat,                   S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   2,        feff/feff0002.dat,                   S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-   3,        feff/feff0003.dat,                  Fe.Fe.3, s02,   e0,              custom_name, alpha*reff
+  id,                 filename,                    label, degen, s02,   e0,                   sigma2,     deltar
+   1,        feff/feff0001.dat,                   S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   2,        feff/feff0002.dat,                   S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+   3,        feff/feff0003.dat,                  Fe.Fe.3, degen, s02,   e0,              custom_name, alpha*reff
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/sp_merge_custom.csv
--- a/test-data/sp_merge_custom.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/sp_merge_custom.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,7 +1,7 @@
-  id,                 filename,                    label, s02,   e0,                   sigma2,     deltar
-   1,     primary/feff0001.dat,           primary.S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   2,     primary/feff0002.dat,           primary.S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-   3,     primary/feff0003.dat,          primary.Fe.Fe.3, s02,   e0,            custom_name_1, alpha*reff
-   4,   secondary/feff0001.dat,         secondary.S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   5,   secondary/feff0002.dat,         secondary.S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-   6,   secondary/feff0003.dat,        secondary.Fe.Fe.3, s02,   e0,            custom_name_2, alpha*reff
+  id,                 filename,                    label, degen, s02,   e0,                   sigma2,     deltar
+   1,     primary/feff0001.dat,           primary.S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   2,     primary/feff0002.dat,           primary.S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+   3,     primary/feff0003.dat,          primary.Fe.Fe.3, degen, s02,   e0,            custom_name_1, alpha*reff
+   4,   secondary/feff0001.dat,         secondary.S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   5,   secondary/feff0002.dat,         secondary.S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+   6,   secondary/feff0003.dat,        secondary.Fe.Fe.3, degen, s02,   e0,            custom_name_2, alpha*reff
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/sp_merge_default.csv
--- a/test-data/sp_merge_default.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/sp_merge_default.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,17 +1,17 @@
-  id,                 filename,                    label, s02,   e0,                   sigma2,     deltar
-   1,           1/feff0001.dat,                 1.S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   2,           1/feff0002.dat,                 1.S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-   3,           1/feff0003.dat,                1.Fe.Fe.3, s02,   e0,                   sigma2, alpha*reff
-   4,           1/feff0004.dat,                 1.S.Fe.4, s02,   e0,                   sigma2, alpha*reff
-   5,           1/feff0005.dat,                 1.S.Fe.5, s02,   e0,                   sigma2, alpha*reff
-   6,           1/feff0006.dat,               1.S.S.Fe.6, s02,   e0,                   sigma2, alpha*reff
-   7,           1/feff0007.dat,               1.S.S.Fe.7, s02,   e0,                   sigma2, alpha*reff
-   8,           1/feff0008.dat,                1.Fe.Fe.8, s02,   e0,                   sigma2, alpha*reff
-   9,           2/feff0001.dat,                 2.S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-  10,           2/feff0002.dat,                 2.S.Fe.2, s02,   e0,                   sigma2, alpha*reff
-  11,           2/feff0003.dat,                2.Fe.Fe.3, s02,   e0,                   sigma2, alpha*reff
-  12,           2/feff0004.dat,                 2.S.Fe.4, s02,   e0,                   sigma2, alpha*reff
-  13,           2/feff0005.dat,                 2.S.Fe.5, s02,   e0,                   sigma2, alpha*reff
-  14,           2/feff0006.dat,               2.S.S.Fe.6, s02,   e0,                   sigma2, alpha*reff
-  15,           2/feff0007.dat,               2.S.S.Fe.7, s02,   e0,                   sigma2, alpha*reff
-  16,           2/feff0008.dat,                2.Fe.Fe.8, s02,   e0,                   sigma2, alpha*reff
+  id,                 filename,                    label, degen, s02,   e0,                   sigma2,     deltar
+   1,           1/feff0001.dat,                 1.S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   2,           1/feff0002.dat,                 1.S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+   3,           1/feff0003.dat,                1.Fe.Fe.3, degen, s02,   e0,                   sigma2, alpha*reff
+   4,           1/feff0004.dat,                 1.S.Fe.4, degen, s02,   e0,                   sigma2, alpha*reff
+   5,           1/feff0005.dat,                 1.S.Fe.5, degen, s02,   e0,                   sigma2, alpha*reff
+   6,           1/feff0006.dat,               1.S.S.Fe.6, degen, s02,   e0,                   sigma2, alpha*reff
+   7,           1/feff0007.dat,               1.S.S.Fe.7, degen, s02,   e0,                   sigma2, alpha*reff
+   8,           1/feff0008.dat,                1.Fe.Fe.8, degen, s02,   e0,                   sigma2, alpha*reff
+   9,           2/feff0001.dat,                 2.S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+  10,           2/feff0002.dat,                 2.S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff
+  11,           2/feff0003.dat,                2.Fe.Fe.3, degen, s02,   e0,                   sigma2, alpha*reff
+  12,           2/feff0004.dat,                 2.S.Fe.4, degen, s02,   e0,                   sigma2, alpha*reff
+  13,           2/feff0005.dat,                 2.S.Fe.5, degen, s02,   e0,                   sigma2, alpha*reff
+  14,           2/feff0006.dat,               2.S.S.Fe.6, degen, s02,   e0,                   sigma2, alpha*reff
+  15,           2/feff0007.dat,               2.S.S.Fe.7, degen, s02,   e0,                   sigma2, alpha*reff
+  16,           2/feff0008.dat,                2.Fe.Fe.8, degen, s02,   e0,                   sigma2, alpha*reff
diff -r 1d08395c1a9f -r 204c4afe2f1e test-data/sp_select_all_false.csv
--- a/test-data/sp_select_all_false.csv	Thu Apr 11 09:02:33 2024 +0000
+++ b/test-data/sp_select_all_false.csv	Fri Aug 23 14:10:59 2024 +0000
@@ -1,3 +1,3 @@
-  id,                 filename,                    label, s02,   e0,                   sigma2,     deltar
-   1,        feff/feff0001.dat,                   S.Fe.1, s02,   e0,                   sigma2, alpha*reff
-   2,        feff/feff0002.dat,                   S.Fe.2, s02,   e0,                   sigma2, alpha*reff
+  id,                 filename,                    label, degen, s02,   e0,                   sigma2,     deltar
+   1,        feff/feff0001.dat,                   S.Fe.1, degen, s02,   e0,                   sigma2, alpha*reff
+   2,        feff/feff0002.dat,                   S.Fe.2, degen, s02,   e0,                   sigma2, alpha*reff