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Merge pull request #120 from Sparks29032/patch-2
Final edits to documentation website pre-manual
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LICENSE.txt

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This program is part of the DiffPy open-source project at Columbia
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University and is available subject to the conditions and terms laid out below.
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Copyright © 2009-2019, Trustees of Columbia University in the City of New York,
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Copyright © 2009-2024, Trustees of Columbia University in the City of New York,
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all rights reserved.
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For more information please visit the diffpy web-page at http://diffpy.org or

doc/manual/source/conf.py

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project = "PDFmorph"
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project_full = "diffpy.pdfmorph"
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copyright = "2009-2019, Trustees of Columbia University in the City of New York, all rights reserved."
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copyright = "2009-2024, Trustees of Columbia University in the City of New York, all rights reserved"
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author = "Chris Farrow, Christopher J. Wright, Pavol Juhás, Chia-Hao (Timothy) Liu, S. Matthew Román, Simon J.L. Billinge"
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# The full version, including alpha/beta/rc tags

doc/manual/source/license.rst

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University and is available subject to the conditions and terms laid out
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below.
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Copyright © 2009-2019, Trustees of Columbia University in the City of
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Copyright © 2009-2024, Trustees of Columbia University in the City of
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New York, all rights reserved.
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For more information please visit the diffpy web-page at

doc/manual/source/quickstart.rst

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3. After running this, we get chart of Rw values for each target file. However, this chart can
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be a bit confusing to interpret. To get a more understandable plot, run ::
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pdfmorph SrFe2As2_150K.gr . --multiple --temperature
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pdfmorph SrFe2As2_150K.gr . --multiple --sort-by=temperature
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The temperature option can be used when our files end in ``_#K.gr`` or ``_#K.cgr`` where ``#``
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is a temperature (float value). When enabled, PDFmorph will plot Rw values against the temperatures.
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This plots the Rw against the temperature parameter value provided at the top of each file.
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Parameters are entries of the form ``<parameter_name> = <parameter_value>`` and are located
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above the ``r`` versus ``gr`` table in each PDF file.
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4. Between 192K and 198K, the Rw has a sharp increase, indicating that we may have a phase change.
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To confirm, let us now apply morphs onto ``SrFe2As2_150K.gr`` with all other files in ``morphMultiple``
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as targets ::
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pdfmorph --scale=1 --stretch=0 SrFe2As2_150K.gr . --multiple --temperature
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pdfmorph --scale=1 --stretch=0 SrFe2As2_150K.gr . --multiple --sort-by=temperature
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Note that we are not applying a smear since it takes a long time to apply and does not significantly
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change the Rw values in this example.

doc/manual/source/tutorialfiles.rst

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Download Tutorial Files Here
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############################
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Quick start tutorial data:
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:download:`tutorialData.zip <../../../tutorial/tutorialData.zip>`
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Extra tutorial data:
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:download:`additionalData.zip <../../../tutorial/additionalData.zip>`

tutorial/additionalData.zip

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