Merge pull request #120 from yucongalicechen/xtype

Implement xtype other than tth

news/xtype.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* Support for independent variables other than two-theta.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/labpdfproc/functions.py

@@ -5,7 +5,7 @@
 import pandas as pd
 from scipy.interpolate import interp1d
 
-from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object
+from diffpy.utils.scattering_objects.diffraction_objects import XQUANTITIES, Diffraction_object
 
 RADIUS_MM = 1
 N_POINTS_ON_DIAMETER = 300
@@ -198,7 +198,6 @@ def _cve_brute_force(diffraction_data, mud):
         "tth",
         metadata=diffraction_data.metadata,
         name=f"absorption correction, cve, for {diffraction_data.name}",
-        wavelength=diffraction_data.wavelength,
         scat_quantity="cve",
     )
     return cve_do
@@ -227,7 +226,6 @@ def _cve_polynomial_interpolation(diffraction_data, mud):
         "tth",
         metadata=diffraction_data.metadata,
         name=f"absorption correction, cve, for {diffraction_data.name}",
-        wavelength=diffraction_data.wavelength,
         scat_quantity="cve",
     )
     return cve_do
@@ -246,15 +244,18 @@ def _cve_method(method):
     return methods[method]
 
 
-def compute_cve(diffraction_data, mud, method="polynomial_interpolation"):
+def compute_cve(diffraction_data, mud, method="polynomial_interpolation", xtype="tth"):
     f"""
     compute and interpolate the cve for the given diffraction data and mud using the selected method
+
     Parameters
     ----------
     diffraction_data Diffraction_object
       the diffraction pattern
     mud float
       the mu*D of the diffraction object, where D is the diameter of the circle
+    xtype str
+      the quantity on the independent variable axis, allowed values are {*XQUANTITIES, }
     method str
       the method used to calculate cve, must be one of {* CVE_METHODS, }
 
@@ -264,22 +265,20 @@ def compute_cve(diffraction_data, mud, method="polynomial_interpolation"):
     """
 
     cve_function = _cve_method(method)
-    abdo_on_global_tth = cve_function(diffraction_data, mud)
-    global_tth = abdo_on_global_tth.on_tth[0]
-    cve_on_global_tth = abdo_on_global_tth.on_tth[1]
-    orig_grid = diffraction_data.on_tth[0]
-    newcve = np.interp(orig_grid, global_tth, cve_on_global_tth)
+    cve_do_on_global_grid = cve_function(diffraction_data, mud)
+    orig_grid = diffraction_data.on_xtype(xtype)[0]
+    global_xtype = cve_do_on_global_grid.on_xtype(xtype)[0]
+    cve_on_global_xtype = cve_do_on_global_grid.on_xtype(xtype)[1]
+    newcve = np.interp(orig_grid, global_xtype, cve_on_global_xtype)
     cve_do = Diffraction_object(wavelength=diffraction_data.wavelength)
     cve_do.insert_scattering_quantity(
         orig_grid,
         newcve,
-        "tth",
+        xtype,
         metadata=diffraction_data.metadata,
         name=f"absorption correction, cve, for {diffraction_data.name}",
-        wavelength=diffraction_data.wavelength,
         scat_quantity="cve",
     )
-
     return cve_do
 
 

src/diffpy/labpdfproc/labpdfprocapp.py

@@ -63,8 +63,7 @@ def get_args(override_cli_inputs=None):
         help=(
             f"The quantity on the independent variable axis. Allowed "
             f"values: {*XQUANTITIES, }. If not specified then two-theta "
-            f"is assumed for the independent variable. Only implemented for "
-            f"tth currently."
+            f"is assumed for the independent variable."
         ),
         default="tth",
     )
@@ -160,19 +159,19 @@ def main():
         input_pattern.insert_scattering_quantity(
             xarray,
             yarray,
-            "tth",
+            args.xtype,
             scat_quantity="x-ray",
             name=filepath.stem,
             metadata=load_metadata(args, filepath),
         )
 
-        absorption_correction = compute_cve(input_pattern, args.mud, args.method)
+        absorption_correction = compute_cve(input_pattern, args.mud, args.method, args.xtype)
         corrected_data = apply_corr(input_pattern, absorption_correction)
         corrected_data.name = f"Absorption corrected input_data: {input_pattern.name}"
-        corrected_data.dump(f"{outfile}", xtype="tth")
+        corrected_data.dump(f"{outfile}", xtype=args.xtype)
 
         if args.output_correction:
-            absorption_correction.dump(f"{corrfile}", xtype="tth")
+            absorption_correction.dump(f"{corrfile}", xtype=args.xtype)
 
 
 if __name__ == "__main__":

src/diffpy/labpdfproc/tools.py

@@ -2,6 +2,7 @@
 from pathlib import Path
 
 from diffpy.labpdfproc.mud_calculator import compute_mud
+from diffpy.utils.scattering_objects.diffraction_objects import QQUANTITIES, XQUANTITIES
 from diffpy.utils.tools import get_package_info, get_user_info
 
 WAVELENGTHS = {"Mo": 0.71, "Ag": 0.59, "Cu": 1.54}
@@ -138,6 +139,25 @@ def set_wavelength(args):
     return args
 
 
+def set_xtype(args):
+    f"""
+    Set the xtype based on the given input arguments, raise an error if xtype is not one of {*XQUANTITIES, }
+
+    Parameters
+    ----------
+    args argparse.Namespace
+        the arguments from the parser
+
+    Returns
+    -------
+    args argparse.Namespace
+    """
+    if args.xtype.lower() not in XQUANTITIES:
+        raise ValueError(f"Unknown xtype: {args.xtype}. Allowed xtypes are {*XQUANTITIES, }.")
+    args.xtype = "q" if args.xtype.lower() in QQUANTITIES else "tth"
+    return args
+
+
 def set_mud(args):
     """
     Set the mud based on the given input arguments
@@ -260,6 +280,7 @@ def preprocessing_args(args):
     args = set_input_lists(args)
     args.output_directory = set_output_directory(args)
     args = set_wavelength(args)
+    args = set_xtype(args)
     args = set_mud(args)
     args = load_user_metadata(args)
     return args

tests/test_functions.py

@@ -58,29 +58,37 @@ def test_set_muls_at_angle(inputs, expected):
     assert actual_muls_sorted == pytest.approx(expected_muls_sorted, rel=1e-4, abs=1e-6)
 
 
-def _instantiate_test_do(xarray, yarray, name="test", scat_quantity="x-ray"):
+def _instantiate_test_do(xarray, yarray, xtype="tth", name="test", scat_quantity="x-ray"):
     test_do = Diffraction_object(wavelength=1.54)
     test_do.insert_scattering_quantity(
         xarray,
         yarray,
-        "tth",
+        xtype,
         scat_quantity=scat_quantity,
         name=name,
         metadata={"thing1": 1, "thing2": "thing2"},
     )
     return test_do
 
 
-def test_compute_cve(mocker):
+params4 = [
+    (["tth"], [np.array([90, 90.1, 90.2]), np.array([0.5, 0.5, 0.5]), "tth"]),
+    (["q"], [np.array([5.76998, 5.77501, 5.78004]), np.array([0.5, 0.5, 0.5]), "q"]),
+]
+
+
+@pytest.mark.parametrize("inputs, expected", params4)
+def test_compute_cve(inputs, expected, mocker):
     xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2])
     expected_cve = np.array([0.5, 0.5, 0.5])
     mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray)
     mocker.patch("numpy.interp", return_value=expected_cve)
     input_pattern = _instantiate_test_do(xarray, yarray)
-    actual_cve_do = compute_cve(input_pattern, mud=1)
+    actual_cve_do = compute_cve(input_pattern, mud=1, method="polynomial_interpolation", xtype=inputs[0])
     expected_cve_do = _instantiate_test_do(
-        xarray,
-        expected_cve,
+        expected[0],
+        expected[1],
+        expected[2],
         name="absorption correction, cve, for test",
         scat_quantity="cve",
     )
@@ -92,7 +100,7 @@ def test_compute_cve(mocker):
         [7, "polynomial_interpolation"],
         [
             f"mu*D is out of the acceptable range (0.5 to 6) for polynomial interpolation. "
-            f"Please rerun with a value within this range or specifying another method from {* CVE_METHODS, }."
+            f"Please rerun with a value within this range or specifying another method from {*CVE_METHODS, }."
         ],
     ),
     ([1, "invalid_method"], [f"Unknown method: invalid_method. Allowed methods are {*CVE_METHODS, }."]),

tests/test_tools.py

@@ -16,7 +16,9 @@
     set_mud,
     set_output_directory,
     set_wavelength,
+    set_xtype,
 )
+from diffpy.utils.scattering_objects.diffraction_objects import XQUANTITIES
 
 # Use cases can be found here: https://github.com/diffpy/diffpy.labpdfproc/issues/48
 
@@ -189,6 +191,31 @@ def test_set_wavelength_bad(inputs, msg):
         actual_args = set_wavelength(actual_args)
 
 
+params4 = [
+    ([], ["tth"]),
+    (["--xtype", "2theta"], ["tth"]),
+    (["--xtype", "d"], ["tth"]),
+    (["--xtype", "q"], ["q"]),
+]
+
+
+@pytest.mark.parametrize("inputs, expected", params4)
+def test_set_xtype(inputs, expected):
+    cli_inputs = ["2.5", "data.xy"] + inputs
+    actual_args = get_args(cli_inputs)
+    actual_args = set_xtype(actual_args)
+    assert actual_args.xtype == expected[0]
+
+
+def test_set_xtype_bad():
+    cli_inputs = ["2.5", "data.xy", "--xtype", "invalid"]
+    actual_args = get_args(cli_inputs)
+    with pytest.raises(
+        ValueError, match=re.escape(f"Unknown xtype: invalid. Allowed xtypes are {*XQUANTITIES, }.")
+    ):
+        actual_args = set_xtype(actual_args)
+
+
 def test_set_mud(user_filesystem):
     cli_inputs = ["2.5", "data.xy"]
     actual_args = get_args(cli_inputs)