diff --git a/docs/source/interfaces/Engineering Diffraction.rst b/docs/source/interfaces/Engineering Diffraction.rst index 4885ad56c1de8da7d5111e6e30d8e3739b9d2917..48e55358aa794f465696f89428cf801521497c74 100644 --- a/docs/source/interfaces/Engineering Diffraction.rst +++ b/docs/source/interfaces/Engineering Diffraction.rst @@ -451,6 +451,69 @@ User may plot single peak fitting workspace in separate window by using Plot To Separate Window button, if the *engggui_fitting_single_peaks* is available. +.. _gsas-Engineering_Diffraction-ref: + +GSAS Fitting +------------ + +.. warning:: This is a new capability that is currently in a very + early stage of definition and implementation. Not all + options may be supported and/or consistent at the moment. + +The GSAS tab provides a graphical interface to the Mantid algorithm +:ref:`GSASIIRefineFitPeaks <algm-GSASIIRefineFitPeaks>`. This allows +users to perform GSAS-style fitting on their data from Mantid. + +The user must input the following files: + +- **Focused run file(s)** - these must have been generated either by + the **Fitting** tab or :ref:`EnggFocus <algm-EnggFocus>`. +- **Instrument Parameter File** - contains DIFA and DIFC GSAS + constants, will probably be of ``.prm`` format +- **Phase file(s)** - contain crystallographic information about the + sample in question. Currently only ``.cif`` files are supported + +The following parameters are also required: + +- **New GSAS-II Project** - GSASIIRefineFitPeaks creates a new + ``.gpx`` project here, which can be opened and inspected from the + GSAS-II GUI +- **GSAS-II Installation Directory** - you must have a version of + GSAS-II from at least **February 2018** to use the GUI. See + :ref:`Installing GSASII` for how to install a compatible version +- **Refinement method** - can either be **Pawley** or + **Rietveld**. Pawley refinement is currently under development, so + Rietveld is recommended. + +Optionally, you may also supply: + +- **XMin** and **XMax** - the limits (in TOF) to perform fitting + within +- **DMin** - the minimum dSpacing to use for refinement when + performing Pawley refinement +- **Negative weight** - The weight for a penalty function applied + during a Pawley refinement on resulting negative intensities. + +To do a refinement, take the following steps: + +1. Load a run by selecting the focused NeXuS file using the + corresponding **Browse** button, then clicking **Load**. The run + number and bank ID (for example ``123456_1``) should appear in the + **Run Number** list in the **Preview** section. Click the label, + and the run willl be plotted +2. Select your input files, and input any additional parameters in the + **GSASIIRefineFitPeaks Controls** section + 3. Click **Run Refinement**. Once complete, fitted peaks for the run + should be overplotted in the fitting area. In addition, Rwp + (goodness of fit index), Sigma and Gamma (peak broadening + coefficients) and lattice parameters should be displayed in the + **Fit Results** section. + +You can toggle the fitted peaks on and off with the **Plot Fitted +Peaks** checkbox, remove runs from the list with the **Remove Run** +button, and plot the run and fitted peaks to a larger, separate plot +using **Plot to separate window**. + .. _setting-Engineering_Diffraction-ref: Settings