Ticket #8682 (closed: fixed)
OptimizeLatticeForCellType should have option for separate lattice for each run in PeaksWorkspace
Reported by: | Vickie Lynch | Owned by: | Vickie Lynch |
---|---|---|---|
Priority: | major | Milestone: | Release 3.1 |
Component: | Diffraction | Keywords: | |
Cc: | Blocked By: | #8651 | |
Blocking: | Tester: | Andrei Savici |
Description
Lsqrs in ISAW has this option
Change History
comment:2 Changed 7 years ago by Vickie Lynch
- Status changed from new to inprogress
Refs #8682 option to optimize by each run number
Changeset: 23c56302f4585c6ae95fc93d5dfa20cf945b7dc3
comment:3 Changed 7 years ago by Vickie Lynch
Here are the ‘correct’ cell parameters obtained with the ISAW Least Squares program:
0.16507626 -0.12968443 -0.12134928 0.07782786 0.07536920 -0.21692437 0.05635740 0.03985884 0.03406858 4.7622 4.7622 12.9908 90.0000 90.0000 120.0000 255.1367 0.0002 0.0002 0.0007 0.0000 0.0000 0.0000 0.0188
To test use PerRun=True and look at output files that start with 'ls'. Here is testing script:
LoadIsawPeaks(Filename=r'/SNS/TOPAZ/2013_1_12_SCI/shared/Sapphire_6674_6697_7097_7103/Integrate/Sapphire_Niggli.integrate',OutputWorkspace='sapphire_peaks') FindUBUsingIndexedPeaks(PeaksWorkspace='sapphire_peaks',Tolerance='0.12') ShowPossibleCells(PeaksWorkspace='sapphire_peaks',MaxScalarError='0.12',BestOnly='0') SelectCellOfType(PeaksWorkspace='sapphire_peaks',CellType='Rhombohedral',Centering='R',Apply='1',Tolerance='0.12') OptimizeLatticeForCellType(PeaksWorkspace='sapphire_peaks',CellType='Hexagonal',Apply='1',PerRun='1')
comment:4 Changed 7 years ago by Vickie Lynch
- Status changed from inprogress to verify
- Resolution set to fixed
comment:5 Changed 7 years ago by Andrei Savici
- Status changed from verify to verifying
- Tester set to Andrei Savici
comment:6 Changed 7 years ago by Andrei Savici
- Status changed from verifying to closed
Merge remote-tracking branch 'origin/feature/8682_OptimizeLatticeForCellType_by_run'
Full changeset: a8335a8115994b6b5d1e84b9a388d9886cdbeec7
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