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Diffraction Changes
- LeadPressureCalc to calculate the pressure of a sample given the d-Spacing of the Lead (111) peak and the sample temperature
- PEARLTransfit for PEARL that uses a TransVoigt function to determine the temperature of a given sample
- PaalmanPingsAbsorptionCorrection uses a numerical integration method to calculate attenuation factors for all Paalman Pings terms
- CorelliCalibrationDatabase to save CORELLI geometry calibration to database
- CorelliCalibrationApply to apply a CORELLI calibration table to CORELLI EventWorkspace
- ClipPeaks to clip peaks, providing a background estimation.
- PolDiffILLReduction to perform polarised diffraction data reduction for the ILL D7 instrument
- D7AbsoluteCrossSections to separate magnetic, nuclear coherent, and incoherent cross-sections using spin-flip and non-spin-flip cross-sections, and to normalise D7 data to a given standard
- Nexus files from ILL’s instrument D1B can now be loaded (see InstrumentViewer)
- Powder diffraction support (instruments D2B and D20) has been added to DrILL interface. See DrILL documentation for more information.
- The height of the BackToBackExponential peak is now preserved when changing the FWHM sliders during fitting
- PaalmanPingsMonteCarloAbsorption can now use tabulated density values, and allows for overridden X Sections
- Add ability to store multiple alternative attenuation file paths in the PEARL YAML configuration file
- Add
sample_empty and sample_empty_scale into PEARL powder diffraction scripts
- Modify filenames of XYE outputs from running a focus in the PEARL powder diffraction scripts
- Remove
_noatten workspace that was produced by the PEARL powder diffraction scripts when run with perform_attenuation=True
- Speed up focus action in ISIS powder diffraction scripts by saving pre-summed empty instrument workspace during calibration step
- SNSPowderReduction now includes several different absorption correction methods
- The vanadium absorption correction in SNSPowderReduction is now calculated using numerical integration rather than Carpenter method
- In the creation of absorption input in SNSPowderReduction automatically gets information from sample logs
- Added new absorption options from SNSPowderReduction to Powder Diffraction Reduction GUI
- PDCalibration now supports workspaces with grouped detectors (i.e. more than one detector per spectrum)
- AlignAndFocusPowderFromFiles copies the sample from the absorption workspace to the output workspace
- Scripts for pixel calibration of CORELLI 16-packs produce a calibration table, a masking table, and a goodness of fit workspace
- WANDPowderReduction now accepts a sequence of input workspaces, combining them to reduce to a single spectrum
- The HB2AReduce now can save reduced data to GSAS or XYE file
- PowderILLDetectorScan is corrected when treating multiple scans merged
- The D7YIGPositionCalibration now can do the YIG Bragg peak fitting individually or simultaneously, or not at all and provide feedback on the initial guess quality
- PDCalibration now intitialises A,B and S of BackToBackExponential if correpsonding coeficients are in the instrument parameter.xml file.
- PaalmanPingsMonteCarloAbsorption can now make use of predefined sample and container geometries
- Dummy detectors in POLARIS workspaces no longer prevent unit conversion
- Focus in PEARL powder diffraction scripts no longer fails if previous run has created a Van splines WorkspaceGroup
- Fix out-of-range bug in FitPeaks for histogram data.
- Fix bug to actually implement intended sequential fit of DIFC, DIFA, TZERO in PDCalibration.
- WANDPowderReduction once again accepts multiple input workspaces and outputs a WorkspaceGroup when specified by user
- Added refined BackToBackExponential coefficients (from standard Ceria run) to ENGIN-X Parameters.xml so A, B and S are guessed automatically.
- The plot pane in the Engineering Diffraction GUI can now be undocked from the main window, making this more clear, especially with the fit browser open.
- The fitting tab now creates a WorkspaceGroup that stores the model string, the fit value and error on each parameter for each loaded workspace.
- Sequential fitting now provided in fitting tab by average value of a log set in settings
- The default load path in the fitting tab of the Engineering Diffraction GUI is now set to the most recently focused files.
- When a fit is successful, the model will be stored as a
Custom Setup in the fit property browser under the name of the workspace fitted.
- In the fit browser, the user is no longer asked before overwriting an automatically generated model
Custom Setup; it is overwritten.
- When a sequential fit is performed in the fitting tab, the status of the fit is updated in the fit browser.
- The generic Sequential Fit button removed from fit menu (users should use sequential fit button below the table in the fitting tab).
- GUI Settings are now saved only when the
Apply or OK button are clicked (i.e. clicking Cancel will not update the settings).
- For focussed data in the fitting tab, each sample log will only be averaged if the log exists
- ConvertQtoHKLMDHisto to convert from a QSample MDEventWorkspace to HKL MDHistoWorkspace with correct peak overlaying
- SaveHKLCW for SHELX76 constant wavelength format
- HB3AAdjustSampleNorm to convert DEMAND data to Q-space and allow the detector position to be adjusted by offsets
- HB3AFindPeaks to find peaks and set the UB matrix for DEMAND data
- HB3APredictPeaks to predict peaks for DEMAND data
- HB3AIntegratePeaks used to integrate peaks from an MDEventWorkspace and apply Lorentz correction on DEMAND data
- Support added for DEMAND (HB3A) to PredictPeaks in order to handle additional goniometers.
- Added refined BackToBackExponential coefficients (from standard sample) to WISH Parameters.xml so A, B and S are guessed automatically.
- SaveHKL calculates the DirectionCosines correctly again.
- SaveHKL only recalculates TBAR if it’s not already populated in the input peaks workspace
- Matrix diagonalization is no longer returning NaNs in certain cases. The diagonalization is used in CalculateUMatrix and IntegratePeaksMD
Release 6.0.0
