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Diffraction Changes
===================
.. contents:: Table of Contents
:local:
.. warning:: **Developers:** Sort changes under appropriate heading
putting new features at the top of the section, followed by
improvements, followed by bug fixes.
Powder Diffraction
------------------
- :ref:`SaveFocusedXYE <algm-SaveFocusedXYE>` has been amended to write the metadata (e.g. temperature) value in the header, in the form of the Fullprof readable keyword.
- Some new functionality for POLARIS in the ISIS Powder scripts. Adjusted some default parameters and output unsplined vanadium workspace by default
- ISIS_Powder scripts for PEARL now support creation of grouping .cal files from ceria run(s)
- 'suffix' parameter added for output filenames from all ISIS_Powder instruments
- The ``CalibrationFile`` is now optional in :ref:`SNSPowderReduction <algm-SNSPowderReduction>`. In this case time focussing will use :ref:`ConvertUnits <algm-ConvertUnits>` and the instrument geometry. Care must be taken to supply a ``GroupingFile`` otherwise all of the spectra will be kept separate.
- :ref:`SaveGSS <algm-SaveGSS>` is relaxed to accept non-TOF point data workspaces as well.
- New algorithm :ref:`algm-EstimateDivergence` estimates the beam divergence due to finite slit size
- :ref:`PDCalibration <algm-PDCalibration>` returns three more diagnostic workspaces: one for the fitted peak heights, one for the fitted peak widths, and one for observed resolution.
- :ref:`LoadILLDiffraction <algm-LoadILLDiffraction>` now supports D2B files with calibrated data.
- :ref:`PowderDiffILLReduction <algm-PowderDiffILLReduction>` and :ref:`PowderDiffILLCalibration <algm-PowderDiffILLCalibration>` enable the basic data reduction for D20 scanning powder diffractometer at ILL.
- New algorithm :ref:`algm-SumOverlappingTubes` combines a detector scan for D2B into a single workspace.
- ISIS Powder scripts for HRPD now support extra TOF windows 10-50 and 180-280
- After calling create_vanadium and focus in ISIS Powder scripts on POLARIS, the output workspaces always contain the sample material if it is set using set_sample_material. (To view the sample material, right click the workspace and click 'Sample Material...')
- It is now possible to set beam parameters (height and width) using instrument_object.set_beam_parameters(height=123, width=456).
Engineering Diffraction
-----------------------
- :ref:`GSASIIRefineFitPeaks <algm-GSASIIRefineFitPeaks>` has been re-integrated with the
latest version of GSAS-II, allowing Rietveld and Pawley refinement
within Mantid.
+ The "Invalid RB number" popup window in the GUI has been replaced with a more user-friendly message
+ Improved progress reporting for Calibration and Focus
+ Enabled multi-run fitting and plotting in the Fitting tab
Single Crystal Diffraction
--------------------------
- :ref:`FilterPeaks <algm-FilterPeaks>` now supports filtering peaks by TOF, d-spacing, and wavelength.
- HB3A reduction interface has been enhanced. A child window is added to it for users to pre-process scans and save the processed and merged data to NeXus files in order to save time when they start to reduce and visualize the data. A record file is generated along with processed scans to record the calibration information. During data reduction, scans that have been processed in pre-processing will be loaded automatically from corresponding MD files.
- In HB3A reduction interface, section for downloading experimental data via http server has been removed from main UI.
- :ref:`IntegratePeaksMDHKL <algm-IntegratePeaksMDHKL>` now has option to specify background shell instead of using default background determination.
- :ref:`FindUBUsingFFT <algm-FindUBUsingFFT>` now has options to specify number of iterations to refine UB and also resolution of the search through possible orientations. Minimum angle between a,b,c vectors reduced for large unit cells.
- :ref:`FindUBUsingLatticeParameters <algm-FindUBUsingLatticeParameters>` now has option to specify number of iterations to refine UB.
Total Scattering
----------------
- A basic analysis for total scattering method ``create_total_scattering_pdf`` has been added to POLARIS. More information can be found on the POLARIS reference page.
Features Removed
----------------
* The "Test the Curve Fit widget" graphical interface has been removed, it was a test harness for developers and was not intended to be exposed during earlier releases.