Table of Contents
This custom interface will integrate several tasks related to engineering diffraction. In its current state it provides functionality for creating and loading calibration files and focusing ENGINX run files.
Functionality for performing single peak fitting on focused run files is currently in progress.
This interface is under active development.
This tab currently provides a graphical interface to create new calibrations, using the EnggCalibrate algorithm, and visualise them. It also allows for the loading of GSAS parameter files created by the calibration process to load a previously created calibration into the interface.
When loading an existing calibration, the fields for creating a new calibration will be automatically filled, allowing the recreation of the workspaces and plots generated by creating a new calibration.
The “Plot Output” check-box will plot vanadium curves and ceria peaks for new calibrations. Four plots will be generated (for ENGINX), one of each plot for each of the detector banks.
Creating a new calibration file generates 3 GSAS instrument parameter files, one covering all banks and separate ones for each individual bank. All 3 files are written to the same directory:
<CHOSEN_OUTPUT_DIRECTORY>/Calibration/
If an RB number has been specified the files will also be saved to a user directory in the base directory:
<CHOSEN_OUTPUT_DIRECTORY>/User/<RB_NUMBER>/Calibration/
The interface also provides the ability to restrict a new calibration to one of the two banks or to a custom list of spectra.
This tab allows for the focusing of data files by making use of the EnggFocus algorithm.
Files can be selected by providing run numbers or selecting the files manually using the browse button.
In order to use the tab, a new or existing calibration must be created or loaded (see above).
The interface allows for two kinds of focusing:
Ticking the “Plot Focused Workspace” checkbox will create a plot of the focused workspace when the algorithm is complete. The number of plots that are generated is dependent on the type of focusing done. Normal focusing generates a plot for each bank and cropped focusing generates a plot for the single bank or one for the chosen spectra.
Clicking the focus button will begin the focusing algorithm for the selected run files. The button and plotting checkbox will be disabled until the fitting algorithm is complete.
The focused output files are saved in NeXus, GSS, and raw XYE format to:
<CHOSEN_OUTPUT_DIRECTORY>/Focus/
If an RB number has been specified the files will also be saved to a user directory:
<CHOSEN_OUTPUT_DIRECTORY>/User/<RB_NUMBER>/Focus/
This tab is currently a work in progress!
This tab will allow for single peak fitting of focused run files.
Focused run files can be loaded from the file system into mantid from the interface, which will keep track of all the workspaces that it has created from these files.
The plan for the rest of the functionality is to allow for loaded workspaces to be plotted in the interface. Peaks could then be selected by clicking on the plot or by using a text field to enter peak centres in d-spacing. Once the peaks have been selected, they would be fitted using the Pseudo-Voigt and BackToBackExponential fit functions.
The output from the fitting functions will be stored in a multidimensional file format, along with the sample logs for the runs that have been fitted.