SortHKL v1

../_images/SortHKL-v1_dlg.png

SortHKL dialog.

Summary

Sorts a PeaksWorkspace by HKL. Averages intensities using point group.

Properties

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).

Description

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.

Usage

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

Source

C++ source: SortHKL.cpp

C++ header: SortHKL.h