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PredictFractionalPeaks 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 | PeaksWorkspace | Mandatory | Workspace of Peaks with orientation matrix that indexed the peaks and instrument loaded |
| Hoffset | Input | dbl list | -0.5,0,0.5 | Offset in the h direction |
| Koffset | Input | dbl list | 0 | Offset in the k direction |
| Loffset | Input | dbl list | -0.5,0.5 | Offset in the h direction |
| IncludeAllPeaksInRange | Input | boolean | False | If false only offsets from peaks from Peaks are used |
| Hmin | Input | number | -8 | Minimum H value to use during search |
| Hmax | Input | number | 8 | Maximum H value to use during search |
| Kmin | Input | number | -8 | Minimum K value to use during search |
| Kmax | Input | number | 8 | Maximum K value to use during search |
| Lmin | Input | number | -8 | Minimum L value to use during search |
| Lmax | Input | number | 8 | Maximum L value to use during search |
| ReflectionCondition | Input | string | If provided, generate a list of possible peaks from this reflection condition and use them to predict the fractional peaks. This option requires a range of HKL values and implies IncludeAllPeaksInRange=true. 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’] | |
| RequirePeaksOnDetector | Input | boolean | True | If true then the predicted peaks are required to hit a detector pixel. Default=true |
| 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 |
| FracPeaks | Output | PeaksWorkspace | Mandatory | Workspace of Peaks with peaks with fractional h,k, and/or l values |
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 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
Example:
peaks = LoadIsawPeaks("TOPAZ_3007.peaks")
LoadIsawUB(peaks,"TOPAZ_3007.mat")
IndexPeaks(peaks)
fractional_peaks = PredictFractionalPeaks(peaks, HOffset=[-0.5,0,0.5],KOffset=0,LOffset=0.2)
print("Number of fractional peaks: {}".format(fractional_peaks.getNumberPeaks()))
Number of fractional peaks: 117
Categories: AlgorithmIndex | Crystal\Peaks
C++ header: PredictFractionalPeaks.h (last modified: 2020-03-20)
C++ source: PredictFractionalPeaks.cpp (last modified: 2020-04-07)