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OptimizeCrystalPlacementByRun v1

OptimizeCrystalPlacementByRun dialog.

Summary

Optimizes the sample position for each run in a peaks workspace.

See Also

OptimizeCrystalPlacement

Properties

Name	Direction	Type	Default	Description
InputWorkspace	Input	TableWorkspace	Mandatory	The name of the peaks workspace that will be optimized.
Tolerance	Input	number	0.15	Tolerance of indexing of peaks.
OutputWorkspace	Input	string		The name of the peaks workspace that will be created.

Description

This algorithm basically optimizes h,k, and l offsets from an integer by varying the parameters sample positions for each run in the peaks workspace.

The crystal orientation matrix, UB matrix, from the PeaksWorkspace should index all the runs “very well”. Otherwise iterations that slowly build a UB matrix with corrected sample orientations may be needed.

Usage

Example:

ws=LoadIsawPeaks("calibrated.peaks")
FindUBUsingFFT(PeaksWorkspace=ws,MinD=2,MaxD=20,Tolerance=0.12)
IndexPeaks(PeaksWorkspace='ws',Tolerance=0.12)
wsd = OptimizeCrystalPlacementByRun(InputWorkspace=ws,OutputWorkspace='wsd',Tolerance=0.12)
print('Optimized %s sample position: %s'%(mtd['wsd'].getPeak(0).getRunNumber(),mtd['wsd'].getPeak(0).getSamplePos()))
print('Optimized %s sample position: %s'%(mtd['wsd'].getPeak(8).getRunNumber(),mtd['wsd'].getPeak(8).getSamplePos()))

Output:

Optimized 71907 sample position: [-0.000678629,-2.16033e-05,0.00493278]
Optimized 72007 sample position: [-0.0027929,-0.00105681,0.00497094]

Categories: AlgorithmIndex | Crystal\Corrections

Source

Python: OptimizeCrystalPlacementByRun.py