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Diffraction Changes
- The new algorithm MDNorm can be used to calculate cross section for single crystal diffraction measurements.
- SNAP instrument geometry updated to include downstream monitor.
- SNAPReduce now has progress bar and all output workspaces have history
- SNAPReduce has been completely refactored. It now uses AlignAndFocusPowderFromFiles for a large part of its functionality. It has progress bar and all output workspaces have history. It is also more memory efficient by reducing the number of temporary workspaces created.
- LoadWAND has grouping option added and loads faster.
- Mask workspace option added to WANDPowderReduction.
- Le Bail concept page moved from mediawiki.
- ConvertToMD now has ConverterType = {Default, Indexed} setting: Default keeps the old
version of the algorithm, Indexed provide the new one with better performance and some restrictions
(see ConvertToMD Notes).
- New TOPAZ instrument geometry for 2019 run cycle
- LoadDiffCal has an additional parameter to allow for a second file specifying a grouping to override the one in the calibration file
- IntegratePeaksProfileFitting now supports MaNDi, TOPAZ, and CORELLI. Other instruments can easily be added as well. In addition, the algorithm can now automatically generate a strong peaks library is one is not provided. Peakshapes will be learned to improve initial guesses as the strong peak library is generated.
- MDNormSCD now can handle merged MD workspaces.
- StartLiveData will load “live”
data streaming from TOPAZ new Adara data server.
- IntegratePeaksMD with Cylinder=True now has improved fits using BackToBackExponential and IkedaCarpenterPV functions.
- SCDCalibratePanels now attempts to index all the peaks at each iteration instead of only using initially indexed peaks.
- SaveIsawPeaks now has option to renumber peaks sequentially.
- SCD Event Data Reduction Diffraction Interface now has option to create MD HKL workspace.
- IntegratePeaksUsingClusters will now treat NaN’s as background.
- SCD Event Data Reduction Diffraction Interface now adds goniometer for CORELLI and used proton charge as monitor count if no monitors are in input file.
- SetCrystalLocation is a new algorithm to set the sample location in events workspaces.
- OptimizeCrystalPlacementByRun is new algorithm to update the sample position for each run in a peaks workspace.
- SingleCrystalDiffuseReduction has been update to use MDNorm instead of MDNormSCD internally. Additionally more options have been added to apply either a calibration with ApplyCalibration or to copy an Instrument with CopyInstrumentParameters (these were also added to ConvertMultipleRunsToSingleCrystalMD); options have been added that allow you to specify either a UB matrix file or omega offset separately for each run; by default the SolidAngle and Flux workspaces will not be deleted and will be reused the next time the algorithm is used. Incompatible changes include changing of parameters names for projection, binning and symmetry operations to match MDNorm; symmetry operations will now use the symmetry of the point group instead of space group and will no longer accept space group number to avoid ambiguity of which point group to use; binning parameter has been changed match MDNorm where the bin width is specified instead of the number of bins.
- CentroidPeaksMD now updates peak bin counts.
- FindPeaksMD now finds peaks correctly with the crystallography convention setting and reduction with crystallography convention is tested with a system test.
- SaveIsawPeaks does not have duplicate peak numbers when saving PeaksWorkspaces with more than one RunNumber.
- LoadIsawPeaks now loads the calibration from the peaks file correctly.
- OptimizeCrystalPlacement now updates the sample location used by peaks. Previously, the sample was effectively left unmoved. Default for indexing tolerance was lowered to 0.15 and can now be called more than once without error.
- Focusing in texture mode for Gem now properly saves .gda files.
- Focusing on Gem now crops values that would be divided by very small or zero vanadium values.
- Removed save_angles flag for Gem , as it was set by the texture mode.
- Added save_all flag to Gem that is set to true by default, setting it to false disables the saving of .NXS files.
- Added subtract_empty_instrument flag to Gem that is true by default, setting it to false disables subtracting the empty.
- Changed spline coefficient so that the default for long_mode on and long_mode off can be set separately.
- Focus on Pearl now has a focused_bin_widths parameter in pearl_advanced_config.py to allow setting default rebin values.
- Focus on Pearl now saves out xye_tof files.
- LoadILLDiffraction will not flip the even-numbered tubes when using the calibrated data, since they are flipped already in the nexus files.
- PowderILLDetectorScan will scale the counts by 1M, when normalisation to monitor is requested, and it will also offer to enable/disable the tube alignment, and offer tube by tube reduction.
- PowderILLEfficiency now offers to use the raw or calibrated data blocks in the nexus files.
- AlignAndFocusPowder and AlignAndFocusPowderFromFiles now support outputting the unfocussed data and weighted events (with time). This allows for event filtering after processing the data.
- AlignAndFocusPowderFromFiles has significant performance improvements when used with chunking and can now use summed cache files. Failing to load a cache file will now produce a warning, rather than exception, and the algorithm will continue without the file.
- Rework of powder diffraction calibration documentation.
- LoadILLDiffraction will now correctly resolve for the scan type and drive the detector to the offset corrected \(2theta_0\) for D20 detector scans.
- PowderILLDetectorScan will never merge the detector scans at the raw level even if they are supplied with + operator; it will process them separately and merge at the end.
- PDLoadCharacterizations now sets the same run numbers for all rows when using an
exp.ini file.
- PDDetermineCharacterizations will generate an exception if it cannot determine the frequency or wavelength
- Focus now checks if the vanadium for a run is already loaded before loading it in to prevent reloading the same vanadium multiple times.
- SaveReflections now supports saving indexed modulated peaks in the Jana format.
- PyStoG has been added as an external project.
- SNSPowderReduction has been refactored to process the vanadium data in chunks. It has also been modified to calculate the vanadium correction for multiple wavelengths
- multiple_scattering flag is now optional for Polaris focus when absorb_correction is true.
- Normalisation is fixed in SumOverlappingTubes, which was causing very low peak to background ratio for reduced D2B data.
- Sudden drops at either end of spectra in Pearl caused by partial bins are now cropped.
- The Powder Diffraction GUI now remembers whether linear or logarithmic binning was selected between uses.
- Fixed a bug in GenerateGroupingPowder which caused detectors without corresponding spectrum to get included in grouping.
- AlignAndFocusPowderFromFiles now does not use cache file when the grouping has changed.
- PowderILLParameterScan will now accept also single run, when the time normalisation is enabled.
- Scripts added that produce the same results as the ISIS engineering gui (supports ENGINX and IMAT), this is to allow use with ISIS autoreduction. The script plots calibration automatically, like the GUI.
- Changed ‘Add Peak’ button on fitting tab of gui to read ‘Add Peak to List’ to clarify use.
- Fixed a crash in the gui caused by running a calibration without setting a calibration directory.
- Fixed a crash in the gui caused by having the EnggFitPeaks algorithm fail in the fitting tab.
Release 4.0.0
