Ticket #8622 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

Uncertainties in OptimizeLatticeForCellType

Reported by: Peter Peterson Owned by: Vickie Lynch
Priority: major Milestone: Release 3.1
Component: Diffraction Keywords:
Cc: Blocked By:
Blocking: Tester: Andrei Savici

Description

People would like this to calculate the uncertainties in the lattice constants. This will likely have to use some code from IndexingUtils::Optimize_UB to get the job done.

Change History

comment:1 Changed 7 years ago by Vickie Lynch

  • Status changed from new to inprogress

Refs #8622 calculate uncertainties of new UB

Changeset: 5faeaf17f1841839da34d5fda37a93e0af272af8

comment:2 Changed 7 years ago by Vickie Lynch

To Test: 

LoadIsawPeaks(Filename='TOPAZ_3007.peaks',OutputWorkspace='peaks')
LoadIsawUB(InputWorkspace='peaks',Filename='TOPAZ_3007.mat')
OptimizeLatticeForCellType(PeaksWorkspace='peaks',CellType='Monoclinic ( b unique )',Tolerance='0.20000000000000001')
Last edited 7 years ago by Vickie Lynch (previous) (diff)

comment:3 Changed 7 years ago by Vickie Lynch

Refs #8622 new function to calculate errors without changing UB

Changeset: 19c22bbe3674d884973b9ed9856deae7770816ac

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/8622_uncertainties_OptimizeLatticeForCellType'

Full changeset: ​95d1bf9a6d47f6fac6cb6394325733109cc3afa3

comment:7 Changed 7 years ago by Andrei Savici

Did not check if uncertainties are right or not, but they are stored in the OrientedLattice object 

OptimizeLatticeForCellType-[Notice] OptimizeLatticeForCellType started
OptimizeLatticeForCellType-[Notice]  Method used =  Simplex Iteration = 151 Status = success Chisq = 0.080315
OptimizeLatticeForCellType-[Notice] Lattice Parameters:   14.137   19.246    8.613   90.000  105.090   90.000
OptimizeLatticeForCellType-[Notice] Parameter Errors  :    0.274    0.495    0.209    2.026    1.575    1.845
OptimizeLatticeForCellType-[Notice] OptimizeLatticeForCellType successful, Duration 0.23 seconds

comment:8 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​9466

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