StatisticsOfPeaksWorkspace dialog.
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 (Monoclinic, unique axis c)’, ‘112/m (Monoclinic, unique axis c)’, ‘11m (Monoclinic, unique axis c)’, ‘2 (Monoclinic, unique axis b)’, ‘2/m (Monoclinic, unique axis b)’, ‘222 (Orthorombic)’, ‘23 (Cubic)’, ‘2mm (Orthorombic)’, ‘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)’, ‘m2m (Orthorombic)’, ‘mm2 (Orthorombic)’, ‘mmm (Orthorombic)’] |
| LatticeCentering | Input | string | Primitive | Appropriate lattice centering for the peaks. 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’] |
| OutputWorkspace | Output | PeaksWorkspace | Output PeaksWorkspace | |
| StatisticsTable | Output | TableWorkspace | StatisticsTable | An output table workspace for the statistics of the peaks. |
| SortBy | Input | string | ResolutionShell | Sort the peaks by bank, run number(default) or only overall statistics. Allowed values: [‘ResolutionShell’, ‘Bank’, ‘RunNumber’, ‘Overall’] |
Statistics of the Peaks Workspaces are calculated for all peaks and by default for resolution shell. There is a SortBy option to change this to by orientation (RunNumber) or by Anger camera (bank) or only do all peaks.
Example - an example of running StatisticsOfPeaksWorkspace with PointGroup option.
# Load example peak data and find cell
peaks = LoadIsawPeaks(Filename=r'Peaks5637.integrate')
FindUBUsingFFT(peaks, MinD=0.25, MaxD=10, Tolerance=0.2)
SelectCellWithForm(peaks, FormNumber=9, Apply=True, Tolerance=0.15)
OptimizeLatticeForCellType(peaks,
CellType='Hexagonal', Apply=True, Tolerance=0.2)
# Run the SortHKL algorithm
sorted, statistics_table = StatisticsOfPeaksWorkspace(peaks, PointGroup='-3m1 (Trigonal - Hexagonal)',
LatticeCentering='Rhombohedrally centred, obverse',
SortBy='Overall')
statistics = statistics_table.row(0)
peak = sorted.getPeak(0)
print "HKL of first peak in table %d" % peak.getH(),peak.getK(),peak.getL()
print "Multiplicity = %.2f" % statistics['Multiplicity']
print "Resolution Min = %.2f" % statistics['Resolution Min']
print "Resolution Max = %.2f" % statistics['Resolution Max']
print "No. of Unique Reflections = %i" % statistics['No. of Unique Reflections']
print "Mean ((I)/sd(I)) = %.2f" % statistics['Mean ((I)/sd(I))']
print "Rmerge = %.2f" % statistics['Rmerge']
print "Rpim = %.2f" % statistics['Rpim']
Output:
HKL of first peak in table -10 5.0 42.0
Multiplicity = 1.21
Resolution Min = 0.30
Resolution Max = 3.17
No. of Unique Reflections = 337
Mean ((I)/sd(I)) = 27.51
Rmerge = 10.08
Rpim = 10.08
Categories: Algorithms | Crystal\Peaks | DataHandling\Text