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Ticket #8651 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

Check errors for OptimizeLatticeForCellType

Reported by:	Vickie Lynch	Owned by:	Vickie Lynch
Priority:	major	Milestone:	Release 3.1
Component:	Framework	Keywords:
Cc:		Blocked By:
Blocking:	#8682	Tester:	Peter Peterson

Description

Errors for angles set by lattice type should be 0. Errors for equal lattice parameters should be the same. Check why errors are larger than ISAW's.

Change History

comment:1 Changed 7 years ago by Vickie Lynch

Status changed from new to inprogress

Refs #8651 U1_Bc instead of UB like ISAW

Changeset: d748e2c839f554b38d209b29b262018e5cacdfa9

comment:2 Changed 7 years ago by Vickie Lynch

Refs #8651 still a factor of 5 higher than ISAW

Changeset: 7cdc631a25094910ad1e1a457c4f67ad2e303559

comment:3 Changed 7 years ago by Vickie Lynch

Refs #8651 fix doxygen comments

Changeset: 148762af3811674edaba15d4b5f418b990e389bd

comment:4 Changed 7 years ago by Vickie Lynch

I tried to refine the sapphire unit cell [Rhombohedral R].  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

Last edited 7 years ago by Vickie Lynch (previous) (diff)

comment:5 Changed 7 years ago by Vickie Lynch

Testing script to compare with ISAW output

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')
SaveIsawPeaks(InputWorkspace='sapphire_peaks',Filename=r'Sapphire_Rhombohedral_OptimizeLatticeForCellType.integrate')
SaveIsawUB(InputWorkspace='sapphire_peaks',Filename=r'Sapphire_Rhombohedral_OptimizeLatticeForCellType.mat')

Last edited 7 years ago by Vickie Lynch (previous) (diff)

comment:6 Changed 7 years ago by Vickie Lynch

Refs #8651 fix for all cell types

Changeset: c112e7a3b7bf6274f2dcbc69421e4596aff47101

comment:7 Changed 7 years ago by Vickie Lynch

Refs #8651 remove edge peaks before fitting

Changeset: 7381c44a3823db8a2a430384bb1cd67bdfc18923

comment:8 Changed 7 years ago by Vickie Lynch

Refs #8651 resolve merge conflict

Changeset: 7c3a7b6095ca8cd3e9e61ddad266dd2b5d6b7678

comment:9 Changed 7 years ago by Vickie Lynch

Refs #8651 use Fit for optimization

Changeset: dacaa84ecab82d486a7dbb858698c52bbd78d26a

comment:10 Changed 7 years ago by Vickie Lynch

Status changed from inprogress to verify
Resolution set to fixed

Last edited 7 years ago by Vickie Lynch (previous) (diff)

comment:11 Changed 7 years ago by Vickie Lynch

Blocking 8682 added

comment:12 Changed 7 years ago by Russell Taylor

Status changed from verify to reopened
Resolution fixed deleted

Could you quickly fix the 2 cppcheck warnings generated by this work? https://builds.sns.gov/view/Static%20Analysis/job/ornl_cppcheck/9531/cppcheckResult/

comment:13 Changed 7 years ago by Vickie Lynch

Status changed from reopened to inprogress

Refs #8651 fix cppcheck problems

Changeset: 2ecf29ad7097145872c00425e4cf793d9e8cfabb

comment:14 Changed 7 years ago by Vickie Lynch

Status changed from inprogress to verify
Resolution set to fixed

comment:15 Changed 7 years ago by Vickie Lynch

Status changed from verify to reopened
Resolution fixed deleted

Need to recheck Hexagonal results.

comment:16 Changed 7 years ago by Vickie Lynch

Status changed from reopened to verify
Resolution set to fixed

Results from updated Mantid algorithm to compare with ISAW results above:

 0.16514413 -0.12983216 -0.12118725
 0.07823376  0.07539014 -0.21682050
 0.05628594  0.03973993  0.03412712
     4.7613      4.7613     13.0056     90.0000     90.0000    120.0000    255.3351
     0.0003      0.0003      0.0011      0.0000      0.0000      0.0000      0.0326

comment:17 Changed 7 years ago by Michael Reuter

Status changed from verify to verifying
Tester set to Michael Reuter

comment:18 Changed 7 years ago by Michael Reuter

Status changed from verifying to reopened
Resolution fixed deleted

This class is producing doxygen errors: https://builds.sns.gov/view/Static%20Analysis/job/ornl_doxygen/4546/warnings13Result/NORMAL/package.-1859978238/

comment:19 Changed 7 years ago by Vickie Lynch

Status changed from reopened to inprogress

Refs #8651 fix doxygen comments

Changeset: e307968f2224083f1f4de1f0e84e9ee9bef1d879

comment:20 Changed 7 years ago by Vickie Lynch

Refs #8651 resolve merge conflict

Changeset: b6cc2984171976a974a0dfbfd0a6d25f89589bec

comment:21 Changed 7 years ago by Vickie Lynch

Refs #8651 remove last doxygen error

Changeset: ac4536209e4df205a3bb92d479da7eae4fa4e926

comment:22 Changed 7 years ago by Vickie Lynch

Status changed from inprogress to verify
Resolution set to fixed

See script above for testing. All doxygen errors fixed.

comment:23 Changed 7 years ago by Andrei Savici

Status changed from verify to verifying
Tester changed from Michael Reuter to Andrei Savici

comment:24 Changed 7 years ago by Andrei Savici

Status changed from verifying to verify
Tester Andrei Savici deleted

comment:25 Changed 7 years ago by Russell Taylor

Status changed from verify to reopened
Resolution fixed deleted

The debug build of windows is failing on the test for this (http://download.mantidproject.org/jenkins/view/Develop%20Clean%20Builds%20and%20Tests/job/is_clean_win7_develop_db/). Probably an out-of-bounds array access or something. If I can get it built I'll let you know what the error is.