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PredictSatellitePeaks v1

../_images/PredictSatellitePeaks-v1_dlg.png

PredictSatellitePeaks dialog.

Summary

The offsets can be from hkl values in a range of hkl values or from peaks in the input PeaksWorkspace

Properties

Name Direction Type Default Description
Peaks Input IPeaksWorkspace Mandatory Workspace of Peaks with orientation matrix that indexed the peaks and instrument loaded
SatellitePeaks Output IPeaksWorkspace Mandatory Workspace of Peaks with peaks with fractional h,k, and/or l values
ModVector1 Input dbl list 0,0,0 Modulation Vector 1: dh, dk, dl
ModVector2 Input dbl list 0,0,0 Modulation Vector 2: dh, dk, dl
ModVector3 Input dbl list 0,0,0 Modulation Vector 3: dh, dk, dl
MaxOrder Input number 0 Maximum order to apply Modulation Vectors. Default = 0
CrossTerms Input boolean False Include combinations of modulation vectors in satellite search
GetModVectorsFromUB Input boolean False If false Modulation Vectors will be read from input
IncludeIntegerHKL Input boolean True If false order 0 peaks are not included in workspace (integer HKL)
IncludeAllPeaksInRange Input boolean False If false only offsets from peaks from Peaks workspace in input are used
WavelengthMin Input number 0.1 Minimum wavelength limit at which to start looking for single-crystal peaks.
WavelengthMax Input number 100 Maximum wavelength limit at which to start looking for single-crystal peaks.
MinDSpacing Input number 0.1 Minimum d-spacing of peaks to consider. Default = 0.1
MaxDSpacing Input number 100 Maximum d-spacing of peaks to consider

Description

This Algorithm creates a PeaksWorkspace with peaks occurring at specific fractional offsets from h,k,or l values.

There are options to create Peaks offset from peaks from the input PeaksWorkspace, or to create peaks offset from h,k, and l values in a range. Zero offsets are allowed if some or all integer h,k, or l values are desired. The order can be 1 for +/-1 or 2 for +/-1 and +/-2, etc.

The input PeaksWorkspace must contain an orientation matrix and have been INDEXED by THIS MATRIX when the new peaks are not created from a range of h ,k, and l values

Convention: if includePeaksInRange = true, each new discovered peak’s goniometer matrix will be the goniometer orientation matrix from the PeaksWorkspace. Each new discovered peak’s run number will be the run number from the PeaksWorkspace.

If includePeaksInRange = false, each new discovered peak’s goniometer matrix and run number will be set to the same values as that of the peak it was discovered to be a satellite of.

Usage

Example:

peaks = LoadIsawPeaks("TOPAZ_3007.peaks")
LoadIsawUB(peaks,"TOPAZ_3007.mat")
IndexPeaks(peaks)

fractional_peaks = PredictSatellitePeaks(peaks, ModVector1=[-0.5,0,0.0], MaxOrder=1)
print("Number of fractional peaks: {}".format(fractional_peaks.getNumberPeaks()))
Number of fractional peaks: 122

Categories: AlgorithmIndex | Crystal\Peaks

Source

C++ header: PredictSatellitePeaks.h (last modified: 2021-04-12)

C++ source: PredictSatellitePeaks.cpp (last modified: 2021-04-19)