\(\renewcommand\AA{\unicode{x212B}}\)
Diffraction Changes¶
Crystal Improvements¶
FindUBUsingLatticeParameters v1 will now return an oriented lattice even when the number of peaks used is very low.
FindUBUsingLatticeParameters v1 has a new option to fix lattice parameters. This will find an orientation, but without optimisation between indexed HKLs and q vectors.
CreateGroupingWorkspace v1 has a new option to create one group of 4 columns of SNAP detectors and another with the remaining 2 columns. This grouping is used frequently in their reduction.
IntegratePeaksMD v2 now removes the top 1% of the background events so that intensity spikes near the edges are removed.
IntegrateEllipsoids v3 has a new option, AdaptiveQMultiplier, for the radius to vary as a function of the modulus of Q. If the AdaptiveQBackground option is set to True, the background radius also changes. These are the same as the adaptive options in IntegratePeaksMD v2.
General Diffraction¶
A new version of ConvertToDiffractionMDWorkspace v3 has been created that now automatically calculates extents using ConvertToMDMinMaxLocal v1 if none are provided.
Single Crystal Diffraction¶
HB3A’s IDF is modified to allow its detector center shifted from default position. LoadSpiceXML2DDet v1 has new options for users to input amount of detector’s shift in X and Y direction. ConvertCWSDExpToMomentum v1 has new options for users to input amount of detector’s shift in X and Y direction. User interface HFIR 4Circle Reduction has been modified to allow user to specify wave length, detector center and distance between detector and sample.
Engineering Diffraction¶
SaveOpenGenieAscii v1 has been rewritten and works with the analyze_scan procedure in OpenGenie. It should also work with other procedures that use a standard set of parameters.
Powder Diffraction¶
SNSPowderReduction v1 had an error in logic of subtracting the vanadium background. It was not being subtracted when PreserveEvents=True. There is also a fix in reducing a series of runs from the powder diffraction gui.
PDLoadCharacterizations v1 and PDDetermineCharacterizations v1 have been upgraded to support sample container specific information, as well as additional information about the empty sample environment and instrument.
SetDetScale v1 has a new option, DetScaleFile, to input a text file with each line containing the detector number and scale factor for that detector. These scales will be used in SaveHKL and AnvredCorrection. If scales for a detector are given in both the DetScaleList text string and the DetScaleFile file, the values from the text string will be used.
High Pressure¶
CreateGroupingWorkspace v1 has a new option to create one group of 4 columns of SNAP detectors and another with the remaining 2 columns. This grouping is used frequently in their reduction.
SNAPReduce v1 is new to mantid, but not for SNAP users. Adding the algorithm to mantid installations will reduce the amount of issues that SNAP users will encounter trying to reduce their data.
New scripts for correcting diamond anvil cell attenuation. These are found in scripts/DiamondAttenuationCorrection.
Full list of diffraction and imaging changes on GitHub.