Return r, gr from python frunction

Author: Sparks29032

src/diffpy/pdfmorph/pdfmorphapp.py

@@ -299,7 +299,7 @@ def custom_error(self, msg):
     return parser
 
 
-def single_morph(parser, opts, pargs, stdout_flag=True):
+def single_morph(parser, opts, pargs, stdout_flag=True, return_morph=False):
     if len(pargs) < 2:
         parser.error("You must supply FILE1 and FILE2.")
     elif len(pargs) > 2:
@@ -482,6 +482,8 @@ def single_morph(parser, opts, pargs, stdout_flag=True):
             l_width=l_width,
         )
 
+    if return_morph:
+        return morph_results, chain.x_morph_out, chain.y_morph_out
     return morph_results
 
 

src/diffpy/pdfmorph/pdfmorphpy.py

@@ -27,12 +27,16 @@ def pdfmorph(file1, file2, **kwargs):
     file2: str
         Path-like object to the target file.
     kwargs: dict
-        See the PDFmorph manual for options.
+        See the PDFmorph manual for options. Multiple morphs not supported.
 
     Returns
     -------
     dict:
         Summary of morphs.
+    x: array-like
+        The r grid after the morph is applied.
+    y: array-like
+        The g(r) values after the morph is applied.
     """
 
     parser = create_option_parser()
@@ -44,64 +48,4 @@ def pdfmorph(file1, file2, **kwargs):
     (opts, pargs) = parser.parse_args(inputs)
     pargs = [file1, file2]
 
-    return single_morph(parser, opts, pargs)
-
-
-def pdfmorph_multiple_targets(file, dir, **kwargs):
-    """Run PDFmorph with multiple targets at Python level.
-
-    Parameters
-    ----------
-    file1: str
-        Path-like object to the file to be morphed.
-    file2: str
-        Path-like object to the target file.
-    kwargs: dict
-        See the PDFmorph manual for options.
-
-    Returns
-    -------
-    dict:
-        Summary of morphs.
-    """
-
-    parser = create_option_parser()
-
-    inputs = []
-    for key, value in kwargs.items():
-        inputs.append(f"--{key}")
-        inputs.append(f"{value}")
-    (opts, pargs) = parser.parse_args(inputs)
-    pargs = [file, dir]
-
-    return multiple_targets(parser, opts, pargs)
-
-
-def pdfmorph_multiple_morphs(dir, file, **kwargs):
-    """Run PDFmorph for multiple morphs at Python level.
-
-    Parameters
-    ----------
-    file1: str
-        Path-like object to the file to be morphed.
-    file2: str
-        Path-like object to the target file.
-    kwargs: dict
-        See the PDFmorph manual for options.
-
-    Returns
-    -------
-    dict:
-        Summary of morphs.
-    """
-
-    parser = create_option_parser()
-
-    inputs = []
-    for key, value in kwargs.items():
-        inputs.append(f"--{key}")
-        inputs.append(f"{value}")
-    (opts, pargs) = parser.parse_args(inputs)
-    pargs = [dir, file]
-
-    return multiple_morphs(parser, opts, pargs)
+    return single_morph(parser, opts, pargs, return_morph=True)