feat: allow whitespace for muD options 3 and 4, slight tweak in help msg

Author: yucongalicechen

src/diffpy/labpdfproc/labpdfprocapp.py

@@ -21,12 +21,13 @@ def _define_arguments():
                 "The filename(s) or folder(s) of the datafile(s) to load. "
                 "Required.\n"
                 "Supply a space-separated list of files or directories. "
+                "If a filename contains whitespace, enclose it in quotes. "
                 "Long lists can be supplied, one per line, "
                 "in a file with name file_list.txt. "
                 "If one or more directory is provided, all valid "
                 "data-files in that directory will be processed. "
                 "Examples of valid inputs are 'file.xy', 'data/file.xy', "
-                "'file.xy, data/file.xy', "
+                "'file.xy data/file.xy', "
                 "'.' (load everything in the current directory), "
                 "'data' (load everything in the folder ./data), "
                 "'data/file_list.txt' (load the list of files "
@@ -177,29 +178,27 @@ def _add_mud_selection_group(p, is_gui=False):
         **({"widget": "FileChooser"} if is_gui else {}),
     )
     g.add_argument(
-        "-td",
+        "-d",
         "--theoretical-from-density",
         help=(
             "Estimate mu*D theoretically using sample mass density. "
-            "Specify the sample composition (chemical formula), "
-            "incident x-ray energy in keV, "
-            "and sample mass density in g/cm^3 "
-            "in that exact order "
-            "and separated by commas with no whitespaces "
-            "(e.g., 'ZrO2,2,1.2')."
+            "Specify the chemical formula, incident x-ray energy (in keV), "
+            "and sample mass density (in g/cm^3), in that exact order, "
+            "separated by commas (e.g., ZrO2,20,1.5). "
+            "If you add whitespaces, "
+            "enclose it in quotes (e.g., 'ZrO2, 20, 1.5'). "
         ),
     )
     g.add_argument(
-        "-tp",
+        "-p",
         "--theoretical-from-packing",
         help=(
             "Estimate mu*D theoretically using packing fraction. "
-            "Specify the sample composition (chemical formula), "
-            "incident x-ray energy in keV, "
-            "and packing fraction (0 to 1) "
-            "in that exact order "
-            "and separated by commas with no whitespaces "
-            "(e.g., 'ZrO2,2,0.5')."
+            "Specify the chemical formula, incident x-ray energy (in keV), "
+            "and packing fraction (0 to 1), in that exact order, "
+            "separated by commas (e.g., ZrO2,20,0.5). "
+            "If you add whitespaces, "
+            "enclose it in quotes (e.g., 'ZrO2, 20, 0.5'). "
         ),
     )
     return p

src/diffpy/labpdfproc/tools.py

@@ -319,13 +319,13 @@ def _set_mud_from_zscan(args):
 
 def _parse_theoretical_input(input_str):
     """Helper function to parse and validate the input string."""
-    parts = input_str.split(",")
+    parts = [part.strip() for part in input_str.split(",")]
     if len(parts) != 3:
         raise ValueError(
             f"Invalid mu*D input '{input_str}'. "
             "Expected format is 'sample composition, energy, "
             "sample mass density or packing fraction' "
-            "with no whitespaces (e.g., 'ZrO2,2,0.8').",
+            "(e.g., 'ZrO2,20,0.8').",
         )
     sample_composition = parts[0]
     energy = float(parts[1])

tests/test_tools.py

@@ -461,11 +461,14 @@ def test_set_xtype_bad():
         # C2: user provides a z-scan file, expect to estimate through the file
         (["--z-scan-file", "test_dir/testfile.xy"], 3),
         # C3: user specifies sample composition, energy,
-        # and sample mass density, expect to estimate theoretically
+        # and sample mass density,
+        # both with and without whitespaces, expect to estimate theoretically
         (["--theoretical-from-density", "ZrO2,17.45,1.2"], 1.49),
+        (["--theoretical-from-density", "ZrO2, 17.45, 1.2"], 1.49),
         # C4: user specifies sample composition, energy, and packing fraction
-        # expect to estimate theoretically
+        # both with and without whitespaces, expect to estimate theoretically
         # (["--theoretical-from-packing", "ZrO2,17.45,0.3"], 1.49),
+        # (["--theoretical-from-packing", "ZrO2, 17.45, 0.3"], 1.49),
     ],
 )
 def test_set_mud(user_filesystem, inputs, expected_mud):
@@ -489,7 +492,8 @@ def test_set_mud(user_filesystem, inputs, expected_mud):
                 "Cannot find invalid file. Please specify a valid file path.",
             ],
         ),
-        # C2.1: user provides fewer than three input values
+        # C2.1: (sample mass density option)
+        # user provides fewer than three input values
         # expect ValueError with a message indicating the correct format
         (
             ["--theoretical-from-density", "ZrO2,0.5"],
@@ -498,10 +502,11 @@ def test_set_mud(user_filesystem, inputs, expected_mud):
                 "Invalid mu*D input 'ZrO2,0.5'. "
                 "Expected format is 'sample composition, energy, "
                 "sample mass density or packing fraction' "
-                "with no whitespaces (e.g., 'ZrO2,2,0.8').",
+                "(e.g., 'ZrO2,20,0.8').",
             ],
         ),
-        # C2.1: user provides fewer than three input values
+        # C2.2: (packing fraction option)
+        # user provides fewer than three input values
         # expect ValueError with a message indicating the correct format
         (
             ["--theoretical-from-packing", "ZrO2,0.5"],
@@ -510,10 +515,11 @@ def test_set_mud(user_filesystem, inputs, expected_mud):
                 "Invalid mu*D input 'ZrO2,0.5'. "
                 "Expected format is 'sample composition, energy, "
                 "sample mass density or packing fraction' "
-                "with no whitespaces (e.g., 'ZrO2,2,0.8').",
+                "(e.g., 'ZrO2,20,0.8').",
             ],
         ),
-        # C3.1: user provides more than 3 input values
+        # C3.1: (sample mass density option)
+        # user provides more than 3 input values
         # expect ValueError with a message indicating the correct format
         (
             ["--theoretical-from-density", "ZrO2,1.5,1.5,0.5"],
@@ -522,10 +528,11 @@ def test_set_mud(user_filesystem, inputs, expected_mud):
                 "Invalid mu*D input 'ZrO2,1.5,1.5,0.5'. "
                 "Expected format is 'sample composition, energy, "
                 "sample mass density or packing fraction' "
-                "with no whitespaces (e.g., 'ZrO2,2,0.8').",
+                "(e.g., 'ZrO2,20,0.8').",
             ],
         ),
-        # C3.2: user provides more than 3 input values
+        # C3.2: (packing fraction option)
+        # user provides more than 3 input values
         # expect ValueError with a message indicating the correct format
         (
             ["--theoretical-from-packing", "ZrO2,1.5,1.5,0.5"],
@@ -534,7 +541,7 @@ def test_set_mud(user_filesystem, inputs, expected_mud):
                 "Invalid mu*D input 'ZrO2,1.5,1.5,0.5'. "
                 "Expected format is 'sample composition, energy, "
                 "sample mass density or packing fraction' "
-                "with no whitespaces (e.g., 'ZrO2,2,0.8').",
+                "(e.g., 'ZrO2,20,0.8').",
             ],
         ),
     ],