Ticket #8651 (closed: fixed)
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: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
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')
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
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.
comment:26 Changed 7 years ago by Vickie Lynch
- Status changed from reopened to inprogress
Refs #8651 fix windows debug build
Changeset: bf4e6db57d250a5fffa9058b08f16a06a51d2c52
comment:27 Changed 7 years ago by Vickie Lynch
- Status changed from inprogress to verify
- Resolution set to fixed
comment:28 Changed 7 years ago by Peter Peterson
- Status changed from verify to verifying
- Tester set to Peter Peterson
comment:29 Changed 7 years ago by Peter Peterson
Merge remote branch 'origin/feature/8651_errors_OptimizeLatticeForCellType'
Conflicts:
Code/Mantid/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
Re #8651
Changeset: 901abf30f5d1b154325d9901a36b828f6f2a23f4
comment:30 Changed 7 years ago by Peter Peterson
- Status changed from verifying to closed
Merge remote branch 'origin/feature/8651_errors_OptimizeLatticeForCellType'
Conflicts:
Code/Mantid/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
Re #8651
Full changeset: 901abf30f5d1b154325d9901a36b828f6f2a23f4
comment:31 Changed 7 years ago by Vickie Lynch
Refs #8651 resolve merge conflict
Changeset: 7c3a7b6095ca8cd3e9e61ddad266dd2b5d6b7678
comment:32 Changed 7 years ago by Vickie Lynch
Refs #8651 resolve merge conflict
Changeset: b6cc2984171976a974a0dfbfd0a6d25f89589bec
comment:33 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 9495
Refs #8651 U1_Bc instead of UB like ISAW
Changeset: d748e2c839f554b38d209b29b262018e5cacdfa9