reformat get_diameter function and restore main module (remove subcommand)

Author: yucongalicechen

news/getmud.rst

@@ -1,7 +1,6 @@
 **Added:**
 
-* New ``getmuD`` module with the ``compute_diameter`` function to calculate capillary diameter.
-* CLI now supports ``compute_diameter`` function for target muD via a subcommand.
+* New ``getmuD`` module with ``get_diameter`` function to calculate capillary diameter.
 
 **Changed:**
 

src/diffpy/labpdfproc/getmud.py

@@ -1,7 +1,7 @@
 from diffpy.utils.tools import compute_mu_using_xraydb
 
 
-def compute_diameter(
+def get_diameter(
     mud,
     sample_composition,
     xray_energy,
@@ -30,10 +30,9 @@ def compute_diameter(
     diameter : float
         Computed capillary diameter in mm.
     """
-    mu = compute_mu_using_xraydb(
+    return mud / compute_mu_using_xraydb(
         sample_composition,
         xray_energy,
         sample_mass_density,
         packing_fraction,
     )
-    return mud / mu

src/diffpy/labpdfproc/labpdfprocapp.py

@@ -4,7 +4,6 @@
 from gooey import Gooey, GooeyParser
 
 from diffpy.labpdfproc.functions import CVE_METHODS, apply_corr, compute_cve
-from diffpy.labpdfproc.getmud import compute_diameter
 from diffpy.labpdfproc.tools import (
     known_sources,
     load_metadata,
@@ -208,43 +207,7 @@ def _add_mud_selection_group(p, is_gui=False):
     return p
 
 
-def _add_subparsers(p):
-    """Add subcommands for getmud module."""
-    subparsers = p.add_subparsers(dest="subcommand")
-    get_d_parser = subparsers.add_parser(
-        "get-diameter", help="Compute capillary diameter."
-    )
-    get_d_parser.add_argument(
-        "mud", type=float, help="The target muD of the sample."
-    )
-    get_d_parser.add_argument(
-        "composition",
-        help="The chemical formula of the material (e.g., ZrO2).",
-    )
-    get_d_parser.add_argument(
-        "energy", type=float, help="The X-ray energy in keV."
-    )
-    get_d_parser.add_argument(
-        "mass_density",
-        type=float,
-        help="The sample mass density in g/cm^3.",
-        default=None,
-    )
-    get_d_parser.set_defaults(func=compute_diameter)
-    return p
-
-
 def get_args(override_cli_inputs=None):
-    """Parse CLI arguments for main processing or subcommand mode."""
-    # User enters one of the subcommands
-    cli_args = override_cli_inputs or sys.argv[1:]
-    p = ArgumentParser()
-    p = _add_subparsers(p)
-    subcommands = ["get-diameter"]
-    if cli_args and cli_args[0] in subcommands:
-        return p.parse_args(override_cli_inputs)
-
-    # User does not enter subcommands
     p = ArgumentParser()
     p = _add_mud_selection_group(p, is_gui=False)
     for arg in _define_arguments():
@@ -275,16 +238,6 @@ def main():
         if len(sys.argv) == 1 or "--gui" in sys.argv
         else get_args()
     )
-    if getattr(args, "subcommand", None) == "get-diameter":
-        diameter = args.func(
-            mud=args.mud,
-            sample_composition=args.composition,
-            xray_energy=args.energy,
-            sample_mass_density=args.mass_density,
-        )
-        print(f"Capillary Diameter: {diameter:.2f} mm")
-        return
-
     args = preprocessing_args(args)
 
     for filepath in args.input_paths:

tests/test_getmud.py

@@ -1,12 +1,14 @@
 import pytest
 
-from diffpy.labpdfproc.getmud import compute_diameter
+from diffpy.labpdfproc.getmud import get_diameter
 
 
 @pytest.mark.parametrize(
     "inputs, expected_diameter",
     [
-        (
+        (  # C1: User specifies target mud,
+            # sample composition, energy, and mass density
+            # expect to return diameter
             {
                 "mud": 2.0,
                 "sample_composition": "ZrO2",
@@ -18,7 +20,7 @@
     ],
 )
 def test_compute_diameter(inputs, expected_diameter):
-    actual_diameter = compute_diameter(**inputs)
+    actual_diameter = get_diameter(**inputs)
     assert actual_diameter == pytest.approx(
         expected_diameter, rel=0.01, abs=0.1
     )