Ticket #5587 (closed: fixed)
Improve algorithms that set a conventional cell and TransformHKL
| Reported by: | Dennis Mikkelson | Owned by: | Dennis Mikkelson |
|---|---|---|---|
| Priority: | major | Milestone: | Release 2.2 |
| Component: | Mantid | Keywords: | |
| Cc: | petersonpf@…, lynchve@…, mikkelsonr@…, pascal.manuel@…, nick.draper@… | Blocked By: | |
| Blocking: | Tester: | Vickie Lynch |
Description
If peaks in a peaks workspace have been successfully indexed, changing the cell, should NOT change which peaks are indexed. However, currently TransformHKL and the algorithms that set a conventional cell all transform the UB matrix and then re-index the peaks with the new UB. As a result, some peaks that were previously indexed may not meet the hkl tolerance for the new UB, and so might not be indexed. If the cell is changed, it would be preferable to just transform the existing indices and the UB, without actually re-indexing the peaks.
Change History
comment:2 Changed 8 years ago by Dennis Mikkelson
RE: 5587, Fix problem with compile under VC
refs #5587
Changeset: e29047fbe0e6ea860229716d8e829c4aae8fc1b9
comment:4 Changed 8 years ago by Dennis Mikkelson
- Status changed from accepted to verify
- Resolution set to fixed
comment:5 Changed 8 years ago by Dennis Mikkelson
RE: 5587, Improve Conv. Cell algorithms & TransformHKL
The algorithms: SelectCellOfType(), SelectCellWithForm() and TransformHKL() now apply a corresponding transformation to previously computed HKLs, rather than completely reindexing all peaks with the new UB. When changing to a larger conventional cell, this typically gets more peaks correctly indexed. If the previous behaviour is required, the IndexPeaks() algorithm can be applied separately to the peaks workspace, after running SelectCellOfType(), SelectCellWithForm() or TransformHKL() refs #5587
Changeset: 1ea62732d0f601b74f1e3dcaa404d737df7edb09
comment:6 Changed 8 years ago by Dennis Mikkelson
RE: 5587, Fix problem with compile under VC
refs #5587
Changeset: e29047fbe0e6ea860229716d8e829c4aae8fc1b9
comment:7 Changed 8 years ago by Vickie Lynch
- Status changed from verify to verifying
- Tester set to Vickie Lynch
comment:8 Changed 8 years ago by Vickie Lynch
- Status changed from verifying to closed
Worked for peaks from TOPAZ_3131
comment:9 Changed 8 years ago by Owen Arnold
Looks like the wiki documentation for this algorithm hasn't been changed since May.
comment:10 Changed 8 years ago by Dennis Mikkelson
Made minor update to docs on Wiki
comment:11 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 6433
RE: 5587, Improve Conv. Cell algorithms & TransformHKL
The algorithms: SelectCellOfType(), SelectCellWithForm() and TransformHKL() now apply a corresponding transformation to previously computed HKLs, rather than completely reindexing all peaks with the new UB. When changing to a larger conventional cell, this typically gets more peaks correctly indexed. If the previous behaviour is required, the IndexPeaks() algorithm can be applied separately to the peaks workspace, after running SelectCellOfType(), SelectCellWithForm() or TransformHKL() refs #5587