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HB3APredictPeaks v1

../_images/HB3APredictPeaks-v1_dlg.png

HB3APredictPeaks dialog.

Summary

Given a MD workspace in Q-space, and an optional workspace for UB, predict the peaks covering for that data

Properties

Name Direction Type Default Description
InputWorkspace Input IMDWorkspace Mandatory Input MD workspace (in Q-space) to use for peak prediction
UBWorkspace Input IPeaksWorkspace   PeaksWorkspace with UB matrix to use, if non is provided the UB from the InputWorkspace is used
ReflectionCondition Input string Primitive Reflection condition for Predicted Peaks. Allowed values: [‘Primitive’, ‘C-face centred’, ‘A-face centred’, ‘B-face centred’, ‘Body centred’, ‘All-face centred’, ‘Rhombohedrally centred, obverse’, ‘Rhombohedrally centred, reverse’, ‘Hexagonally centred, reverse’]
Wavelength Input number Optional Wavelength value to use only if one was not found in the sample log
SatellitePeaks Input boolean False If to Predict Satellite Peaks
ModVector1 Input string 0.0,0.0,0.0 Offsets for h, k, l directions
ModVector2 Input string 0.0,0.0,0.0 Offsets for h, k, l directions
ModVector3 Input string 0.0,0.0,0.0 Offsets for h, k, l directions
MaxOrder Input number 0 Maximum order to apply ModVectors. Default = 0
GetModVectorsFromUB Input boolean False If false Modulation Vectors will be read from input
CrossTerms Input boolean False Include cross terms (false)
IncludeIntegerHKL Input boolean True If false order 0 peaks are not included in workspace (integer HKL)
MinDSpacing Input number 1 Minimum d-spacing of peaks to consider. Default = 1
MaxDSpacing Input number 100 Maximum d-spacing of peaks to consider. Default = 100
OutputWorkspace Output IPeaksWorkspace Mandatory Output peaks workspace

Description

PredictPeaks peaks for the given MDWorkspace either using the UB matrix on the input workspace or the UB matrix from a provided PeaksWorkspace.

The input to this algorithm is intended to be DEMAND data that has been processed from HB3AAdjustSampleNorm. It correctly takes into account the wavelength and goniometer rotations for the given workspace.

When SatellitePeaks==True then PredictSatellitePeaks is used to find the satellites peaks. For this case all peaks will be generated according to the min and max d-spacing, not just those in the data-range.

See HB3AIntegratePeaks for complete examples of the HB3A workflow.

Categories: AlgorithmIndex | Crystal\Peaks | Crystal\UBMatrix

Source

Python: HB3APredictPeaks.py (last modified: 2021-04-20)