Table of Contents
Name | Direction | Type | Default | Description |
---|---|---|---|---|
InputWorkspace | Input | PeaksWorkspace | Mandatory | An input PeaksWorkspace with an instrument. |
PointGroup | Input | string | -1 (Triclinic) | Which point group applies to this crystal? Allowed values: [‘-1 (Triclinic)’, ‘-3 (Trigonal - Hexagonal)’, ‘-3 r (Trigonal - Rhombohedral)’, ‘-31m (Trigonal - Hexagonal)’, ‘-3m (Trigonal - Hexagonal)’, ‘-3m r (Trigonal - Rhombohedral)’, ‘-3m1 (Trigonal - Hexagonal)’, ‘-4 (Tetragonal)’, ‘-42m (Tetragonal)’, ‘-43m (Cubic)’, ‘-4m2 (Tetragonal)’, ‘-6 (Hexagonal)’, ‘-62m (Hexagonal)’, ‘-6m2 (Hexagonal)’, ‘1 (Triclinic)’, ‘112/m (Monoclinic, unique axis c)’, ‘2 (Monoclinic, unique axis b)’, ‘2/m (Monoclinic, unique axis b)’, ‘222 (Orthorombic)’, ‘23 (Cubic)’, ‘3 (Trigonal - Hexagonal)’, ‘3 r (Trigonal - Rhombohedral)’, ‘312 (Trigonal - Hexagonal)’, ‘31m (Trigonal - Hexagonal)’, ‘32 (Trigonal - Hexagonal)’, ‘32 r (Trigonal - Rhombohedral)’, ‘321 (Trigonal - Hexagonal)’, ‘3m (Trigonal - Hexagonal)’, ‘3m r (Trigonal - Rhombohedral)’, ‘3m1 (Trigonal - Hexagonal)’, ‘4 (Tetragonal)’, ‘4/m (Tetragonal)’, ‘4/mmm (Tetragonal)’, ‘422 (Tetragonal)’, ‘432 (Cubic)’, ‘4mm (Tetragonal)’, ‘6 (Hexagonal)’, ‘6/m (Hexagonal)’, ‘6/mmm (Hexagonal)’, ‘622 (Hexagonal)’, ‘6mm (Hexagonal)’, ‘m (Monoclinic, unique axis b)’, ‘m-3 (Cubic)’, ‘m-3m (Cubic)’, ‘mm2 (Orthorombic)’, ‘mmm (Orthorombic)’] |
OutputWorkspace | Output | PeaksWorkspace | Output PeaksWorkspace | |
OutputChi2 | Output | number | Chi-square is available as output | |
StatisticsTable | Output | TableWorkspace | StatisticsTable | An output table workspace for the statistics of the peaks. |
RowName | Input | string | Overall | name of row |
Append | Input | boolean | False | Append to output table workspace if true. If false, new output table workspace (default). |
Peaks are sorted first by H, then K, and then L. For equivalent HKL in the point group, the intensity is averaged and all the equivalent HKLs have the same average intensity. Outliers with zscore > 3 from each group of equivalent HKLs are not included in the average.
Example - an example of running SortHKL with PointGroup option.
#load a peaks workspace from file
peaks = LoadIsawPeaks(Filename=r'Peaks5637.integrate')
LoadIsawUB(peaks,"ls5637.mat")
peak = peaks.getPeak(0)
print "HKL of first peak in table %d" % peak.getH(),peak.getK(),peak.getL()
pw,chi2,stats = SortHKL(InputWorkspace=peaks, PointGroup='-31m (Trigonal - Hexagonal)')
peak = pw.getPeak(0)
print "HKL of first peak in table %d" % peak.getH(),peak.getK(),peak.getL()
Output:
HKL of first peak in table 1 4.0 -9.0
HKL of first peak in table -10 3.0 -40.0
Categories: Algorithms | Crystal | DataHandling | Text