Merge pull request #38 from sbillinge/wavelength

wavelength

Author: sbillinge

src/diffpy/labpdfproc/labpdfprocapp.py

@@ -3,27 +3,27 @@
 from pathlib import Path
 
 from diffpy.labpdfproc.functions import apply_corr, compute_cve
-from diffpy.labpdfproc.tools import set_wavelength
+from diffpy.labpdfproc.tools import known_sources, set_wavelength
 from diffpy.utils.parsers.loaddata import loadData
 from diffpy.utils.scattering_objects.diffraction_objects import XQUANTITIES, Diffraction_object
 
-WAVELENGTHS = {"Mo": 0.71, "Ag": 0.59, "Cu": 1.54}
-known_sources = [key for key in WAVELENGTHS.keys()]
-
 
 def get_args():
     p = ArgumentParser()
     p.add_argument("mud", help="Value of mu*D for your " "sample. Required.", type=float)
     p.add_argument("-i", "--input-file", help="The filename of the " "datafile to load")
     p.add_argument(
-        "-a", "--anode-type", help=f"X-ray source, allowed " f"values: {*[known_sources], }", default="Mo"
+        "-a",
+        "--anode-type",
+        help=f"The type of the x-ray source. Allowed values are "
+        f"{*[known_sources], }. Either specify a known x-ray source or specify wavelength",
+        default="Mo",
     )
     p.add_argument(
         "-w",
         "--wavelength",
-        help="X-ray source wavelength. Not needed if the anode-type "
-        "is specified. This will override the wavelength if anode "
-        "type is specified",
+        help="X-ray source wavelength in angstroms. Not needed if the anode-type "
+        "is specified. This wavelength will override the anode wavelength if both are specified",
         default=None,
         type=float,
     )
@@ -55,7 +55,7 @@ def get_args():
         "-f",
         "--force-overwrite",
         action="store_true",
-        help="outputs will not overwrite existing file unless --force is spacified",
+        help="outputs will not overwrite existing files unless --force is spacified",
     )
     args = p.parse_args()
     return args

src/diffpy/labpdfproc/tests/test_tools.py

@@ -2,7 +2,7 @@
 
 import pytest
 
-from diffpy.labpdfproc.tools import set_wavelength
+from diffpy.labpdfproc.tools import known_sources, set_wavelength
 
 params2 = [
     ([None, None], [0.71]),
@@ -21,14 +21,17 @@ def test_set_wavelength(inputs, expected):
 
 
 params3 = [
-    ([None, "invalid"]),
-    ([0, None]),
-    ([-1, "Mo"]),
+    (
+        [None, "invalid"],
+        [f"Anode type not recognized. please rerun specifying an anode_type from {*known_sources, }"],
+    ),
+    ([0, None], ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength"]),
+    ([-1, "Mo"], ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength"]),
 ]
 
 
-@pytest.mark.parametrize("inputs", params3)
-def test_set_wavelength_bad(inputs):
-    with pytest.raises(ValueError):
-        actual_args = argparse.Namespace(wavelength=inputs[0], anode_type=inputs[1])
+@pytest.mark.parametrize("inputs, msg", params3)
+def test_set_wavelength_bad(inputs, msg):
+    actual_args = argparse.Namespace(wavelength=inputs[0], anode_type=inputs[1])
+    with pytest.raises(ValueError, match=msg[0]):
         actual_args.wavelength = set_wavelength(actual_args)