\(\renewcommand\AA{\unicode{x212B}}\)
PredictSatellitePeaks dialog.
Table of Contents
The offsets can be from hkl values in a range of hkl values or from peaks in the input PeaksWorkspace
| 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 |
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.
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
C++ header: PredictSatellitePeaks.h (last modified: 2021-07-29)
C++ source: PredictSatellitePeaks.cpp (last modified: 2021-04-19)