99| Software version |release|
1010| Last updated |today|.
1111
12- ===============
13- Getting started
14- ===============
15-
16- Welcome to the ``diffpy.morph `` documentation!
17-
18- To get started, please visit the :ref: `Getting started <getting-started >` page.
12+ Introduction
13+ ++++++++++++
14+
15+ ``diffpy.morph `` is a Python package that increases the insight
16+ researchers can obtain from measured atomic pair distribution functions
17+ (PDFs) in a model-independent way. It was designed to help a
18+ researcher answer the question: "Has my material undergone a phase
19+ transition between these two measurements?"
20+
21+ One approach is to compare the two PDFs in a plot and view the
22+ difference curve underneath. However, significant signal can be seen in
23+ the difference curve from benign effects such as thermal expansion (peak
24+ shifts) and increased thermal motion (peak broadening) or a change in
25+ scale due to differences in incident flux, for example. ``diffpy.morph `` will
26+ do its best to correct for these benign effects before computing and
27+ plotting the difference curve. One measured PDF (typically that
28+ collected under higher temperature) is identified as the target PDF and
29+ the second PDF is then morphed by "stretching" (changing the r-axis to
30+ simulate a uniform lattice expansion), "smearing" (broadening peaks
31+ through a uniform convolution to simulate increased thermal motion), and
32+ "scaling" (self-explanatory). ``diffpy.morph `` will vary the amplitude of the
33+ morphing transformations to obtain the best fit between the morphed and
34+ the target PDFs, then plot them on top of each other with the difference
35+ plotted below.
36+
37+ There are also a few other morphing transformations in the program.
38+ If no morphing transformation is specified, ``diffpy.morph `` will return just
39+ the plotted PDFs.
40+
41+ Finally, we note that though ``diffpy.morph `` should work on other spectra
42+ that are not PDFs, it has not been extensively tested beyond the PDF.
43+
44+ To get started, please visit the :ref: `quick_start `.
1945
2046=======
2147Authors
@@ -25,7 +51,7 @@ Authors
2551Columbia University and Brookhaven National Laboratory including
2652Christopher L. Farrow, Christopher J. Wright, Pavol Juhás, Chia-Hao
2753(Timothy) Liu, Andrew Yang, and Simon J. L. Billinge.
28- For a detailed list of contributors, see
54+ For a detailed list of contributors see
2955https://github.com/diffpy/diffpy.morph/graphs/contributors.
3056
3157============
@@ -45,12 +71,12 @@ Acknowledgements
4571Table of contents
4672=================
4773.. toctree ::
48- :maxdepth: 2
74+ :titlesonly:
4975
50- getting-started
51- Package API <api/diffpy.morph >
52- release
76+ quickstart
5377 license
78+ release
79+ Package API <api/diffpy.morph >
5480
5581=======
5682Indices
0 commit comments