fix: update wavelengths

news/wavelength.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* Increased the number of significant figures for wavelength and separated values for Ka1 and Ka2.
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/labpdfproc/data/wavelengths_config.json

@@ -0,0 +1,11 @@
+{
+  "Mo": 0.71073,
+  "MoKa1": 0.70930,
+  "MoKa1Ka2": 0.71073,
+  "Ag": 0.56087,
+  "AgKa1": 0.55941,
+  "AgKa1Ka2": 0.56087,
+  "Cu": 1.54184,
+  "CuKa1": 1.54056,
+  "CuKa1Ka2": 1.54184
+}

src/diffpy/labpdfproc/tools.py

@@ -1,10 +1,17 @@
 import copy
+import json
 from pathlib import Path
 
 from diffpy.utils.diffraction_objects import ANGLEQUANTITIES, QQUANTITIES, XQUANTITIES
 from diffpy.utils.tools import check_and_build_global_config, compute_mud, get_package_info, get_user_info
 
-WAVELENGTHS = {"Mo": 0.71073, "Ag": 0.59, "Cu": 1.5406}
+# Reference values are taken from https://x-server.gmca.aps.anl.gov/cgi/www_dbli.exe?x0hdb=waves
+# Ka1Ka2 values are calculated as: (Ka1 * 2 + Ka2) / 3
+# For CuKa1Ka2: (1.54056 * 2 + 1.544398) / 3 = 1.54184
+CWD = Path(__file__).parent.resolve()
+WAVELENGTH_FILE_PATH = CWD / "data" / "wavelengths_config.json"
+with open(WAVELENGTH_FILE_PATH, "r") as file:
+    WAVELENGTHS = json.load(file)
 known_sources = [key for key in WAVELENGTHS.keys()]
 
 # Exclude wavelength from metadata to prevent duplication,
@@ -133,21 +140,21 @@ def set_wavelength(args):
     args : argparse.Namespace
         The updated arguments with the wavelength.
     """
-    if args.wavelength is not None and args.wavelength <= 0:
-        raise ValueError(
-            "No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength."
-        )
-    if not args.wavelength and args.anode_type and args.anode_type not in WAVELENGTHS:
-        raise ValueError(
-            f"Anode type not recognized. Please rerun specifying an anode_type from {*known_sources, }."
-        )
-
-    if args.wavelength:
-        delattr(args, "anode_type")
-    elif args.anode_type:
+    if args.wavelength is None:
+        matched_anode_type = next((key for key in WAVELENGTHS if key.lower() == args.anode_type.lower()), None)
+        if matched_anode_type is None:
+            raise ValueError(
+                f"Anode type not recognized. Please rerun specifying an anode_type from {*known_sources, }."
+            )
+        args.anode_type = matched_anode_type
         args.wavelength = WAVELENGTHS[args.anode_type]
     else:
-        args.wavelength = WAVELENGTHS["Mo"]
+        if args.wavelength <= 0:
+            raise ValueError(
+                "No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength."
+            )
+        else:
+            delattr(args, "anode_type")
     return args
 
 

tests/test_tools.py

@@ -167,9 +167,26 @@ def test_set_output_directory_bad(user_filesystem):
 @pytest.mark.parametrize(
     "inputs, expected",
     [
+        # C1: nothing passed in, expect default is Mo
         ([], {"wavelength": 0.71073, "anode_type": "Mo"}),
-        (["--anode-type", "Ag"], {"wavelength": 0.59, "anode_type": "Ag"}),
+        # C2: only a valid anode type was entered (case independent),
+        # expect to match the corresponding wavelength and preserve the correct case anode type
+        (["--anode-type", "Mo"], {"wavelength": 0.71073, "anode_type": "Mo"}),
+        (["--anode-type", "MoKa1"], {"wavelength": 0.70930, "anode_type": "MoKa1"}),
+        (["--anode-type", "MoKa1Ka2"], {"wavelength": 0.71073, "anode_type": "MoKa1Ka2"}),
+        (["--anode-type", "Ag"], {"wavelength": 0.56087, "anode_type": "Ag"}),
+        (["--anode-type", "AgKa1"], {"wavelength": 0.55941, "anode_type": "AgKa1"}),
+        (["--anode-type", "AgKa1Ka2"], {"wavelength": 0.56087, "anode_type": "AgKa1Ka2"}),
+        (["--anode-type", "Cu"], {"wavelength": 1.54184, "anode_type": "Cu"}),
+        (["--anode-type", "CuKa1"], {"wavelength": 1.54056, "anode_type": "CuKa1"}),
+        (["--anode-type", "CuKa1Ka2"], {"wavelength": 1.54184, "anode_type": "CuKa1Ka2"}),
+        (["--anode-type", "moKa1Ka2"], {"wavelength": 0.71073, "anode_type": "MoKa1Ka2"}),
+        (["--anode-type", "ag"], {"wavelength": 0.56087, "anode_type": "Ag"}),
+        (["--anode-type", "cuka1"], {"wavelength": 1.54056, "anode_type": "CuKa1"}),
+        # C3: only a valid wavelength was entered, expect to include the wavelength only and anode type is None
         (["--wavelength", "0.25"], {"wavelength": 0.25, "anode_type": None}),
+        # C4: both valid anode type and wavelength were entered,
+        # expect to remove the anode type and preserve wavelength only
         (["--wavelength", "0.25", "--anode-type", "Ag"], {"wavelength": 0.25, "anode_type": None}),
     ],
 )