Ticket #7817 (closed: fixed)
Lsqrs does not force symmetry constraints
Reported by: | Peter Peterson | Owned by: | Vickie Lynch |
---|---|---|---|
Priority: | major | Milestone: | Release 3.1 |
Component: | Diffraction | Keywords: | |
Cc: | Blocked By: | ||
Blocking: | #8553 | Tester: | Peter Peterson |
Description
It is unclear whether this is an actual bug, or just a misunderstanding. Xiaoping and Christina expect that when they select a cell in the "Choose Cell" tab of "SCD Event Data Reduction" that the lattice constants will be exactly the ones dictated by symmetry (e.g. cubic has enforced a=b=c and alpha=beta=gamma=90). ISAW would do that (see relevant files below), but I believe it used a different algorithm for the related functionality. The mantid Algorithms for this (all share underlying utility classes) are ShowPossibleCells, SelectCellOfType, and SelectCellWithForm.
I'm suspicious that the solution to this is to add options to these methods to use the algorithm from ISAW.
Relavant ISAW source files: LsqrsJ.java and LSqrs.iss
Change History
comment:2 Changed 7 years ago by Vickie Lynch
- Status changed from new to inprogress
Refs #7817 fix doxygen
Changeset: aa6c29c95baef82d51678198ff85fda7b21833ae
comment:4 Changed 7 years ago by Vickie Lynch
Refs #7817 use CalculateU to find UB
Changeset: 39e5d693f1db7c64cbda209ef65353b9b55575a1
comment:5 Changed 7 years ago by Vickie Lynch
Refs #7817 do not change FindUBUsingLatticeParam
Changeset: 075ddd485ccdda2741b92997c1c31353c6c18ec7
comment:6 Changed 7 years ago by Vickie Lynch
Refs #7817 not working yet
Changeset: 4a74be3965363178cbee9b7681f4cbc6ac35ac37
comment:7 Changed 7 years ago by Vickie Lynch
Refs #7817 divide by 2pi
Changeset: bff0e4a8a1029900d6bf32ec051ce28f87783a0e
comment:8 Changed 7 years ago by Vickie Lynch
Refs #7817 rename algorithm
Changeset: 8272ec1b67b465b0ee1b7c66afd8a3e123662c86
comment:9 Changed 7 years ago by Vickie Lynch
Refs #7817 add test of UB
Changeset: bf3a519d85802ddf830a54a202b7921bf3e0ff64
comment:10 Changed 7 years ago by Vickie Lynch
- Status changed from inprogress to verify
- Resolution set to fixed
feature/7817_Lsqrs_symmetry is branch. Need to add option for a different UB for each run in peaksWorkspace but that will be future ticket.
comment:11 Changed 7 years ago by Peter Peterson
- Status changed from verify to verifying
- Tester set to Peter Peterson
comment:12 Changed 7 years ago by Peter Peterson
- Status changed from verifying to reopened
- Resolution fixed deleted
It looks to do the right thing, but two things are making it be reopened:
- There should be a "Apply" option (just like SelectCellWithForm and SelectCellOfType) as whether or not to re-index the peaks
- There should be a "Tolerance" option for the re-indexing (like the other two algorithms)
comment:14 Changed 7 years ago by Vickie Lynch
Refs #7817 apply and tolerance input options added
Changeset: bddab47f5f959e4a261431be04e3b04a68537185
comment:15 Changed 7 years ago by Vickie Lynch
- Status changed from reopened to verify
- Resolution set to fixed
comment:17 Changed 7 years ago by Peter Peterson
- Status changed from verifying to closed
Merge remote branch 'origin/feature/7817_Lsqrs_symmetry'
Full changeset: ce9aab6ce76394d9da6073ee2a2445130a1c3223
comment:18 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 8662