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@@ -24,7 +24,7 @@ Oxford University Press, 2024. URL: https://global.oup.com/academic/product/atom
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PDFgui layout
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=============
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First, Open ``pdfgui``. Instructions for doing this depend on your system, but an example would be to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, or to double-click a project file on windows.
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First, open ``pdfgui``. Instructions for doing this depend on your system, but an example would be to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, or to double-click a project file on windows.
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Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a
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``Menu Bar``, a ``Tool Bar``, and a set of four panes. The menu bar contains
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The project can be saved at any stage in its present configuration through choice of Save Project as or Save Project as appropriate from the ``File`` drop-down menu. The PDFgui project file has “ddp” extension. In addition to saving a project, various parts of the project, both structure related and data related, can be exported to external files by making an appropriate selection from the ``Phases`` and ``Data`` drop-down menus. The phases (starting or converged) can be saved in one of many formats. The model PDF profile can be exported through ``Data`` menu and will be saved as a five-column “.fgr” file. The first four columns are :math:`r, G(r), dr, \text{and }dG(r)`, and the fifth column is the difference curve between the data and the model. Note that the model PDF and the difference are only calculated within the user-specified fitting range.
In the previous example the initial structure was defined by an existing file. However, PDFgui makes it very easy to build a structure model from scratch and constrain it with arbitrary crystal symmetry.
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5. Continue the fit as in Lesson 1.
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==========================================
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Lesson 3: Calculating PDF from a structure
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==========================================
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There is often a need for obtaining a calculated PDF profile for a given structure instead
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of performing a fit. Suppose that we have a Ni structure populating a fit tree, and that we would like to
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calculate Ni PDF using neutron radiation.
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1. Highlight the Ni structure on fit tree.
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2. Either right-click and select Insert Calculation or select New Calculation from “Calculation” menu.
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3. select "Neutron scatterer type", choose 0.01 for the r-grid size, and use 0.08 and 25.0 for resolution and maximum momentum transfer parameters respectively.
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.. figure:: images/fig3-03.png
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:align: center
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:figwidth: 100%
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Figure 3.2: An example of the calculation configuration panel.
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Conditions to be specified include radiation type, calculation
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range and corresponding r-grid size, as well as instrument resolution and maximum momentum transfer parameters. For the later two, the default values of parameters could be
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used, or values could be specified that closely mimic the experimental conditions on some
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particular instrument of interest.
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4. Press "gear" icon |gear| in the tool bar. Alternatively select Run Selected Calculation from the “Calculations” menu.
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5. Click the "plot" icon |plot| in the toolbar.
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6. To export the calculated PDF, use the Export Selected Calculation choice on the “Calculations” menu.
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=============================
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Lesson 3: Multi-stage fitting
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Lesson 4: Multi-stage fitting
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=============================
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Learn how to string together fits.
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:align: center
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:figwidth: 100%
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Figure 3.4: An example of linked fits.
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Figure 3.3: An example of linked fits.
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5. Add more fit parameters:
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1. Select the "Constraints" tab of the `Ni.stru` phase below "Fit 1_copy".
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