File add

Author: Sparks29032

src/diffpy/morph/pdfmorphpy.py

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+#!/usr/bin/env python
+
+##############################################################################
+#
+# diffpy.pdfmorph   by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Andrew Yang
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+
+from diffpy.pdfmorph.pdfmorphapp import create_option_parser, single_morph
+
+
+def pdfmorph(file1, file2, stdout_flag=False, **kwargs):
+    """Run PDFmorph 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. 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()
+
+    inputs = []
+    for key, value in kwargs.items():
+        inputs.append(f"--{key}")
+        inputs.append(f"{value}")
+    (opts, pargs) = parser.parse_args(inputs)
+    pargs = [file1, file2]
+
+    return single_morph(parser, opts, pargs, stdout_flag=stdout_flag, return_morph=True)