Ticket #3178 (closed: fixed)
Add low-level method to find the best UB matrix given 3 or more indexed peaks.
Reported by: | Dennis Mikkelson | Owned by: | Dennis Mikkelson |
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Priority: | major | Milestone: | Iteration 29 |
Component: | Mantid | Keywords: | |
Cc: | Blocked By: | ||
Blocking: | Tester: | Andrei Savici |
Description
When 3 or more peaks have been indexed by some method, a corresponding UB matrix can be determined. If more than three peaks have been indexed, the problem of finding the corresponding UB matrix is over-determined. A least squares solution for UB can be efficiently and accurately found in this case, using QR factorization of the matrix with (h,k,l) values as rows. This method will provide a useful component for several other indexing methods.
Change History
comment:7 Changed 9 years ago by Dennis Mikkelson
- Status changed from accepted to verify
- Resolution set to fixed
comment:9 Changed 9 years ago by Andrei Savici
- Status changed from verify to verifying
- Tester set to Andrei Savici
comment:10 Changed 9 years ago by Andrei Savici
- Status changed from verifying to closed
At least calculating the UB matrix is correct, or has teh same mistakes that I have in a different program :)
comment:11 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 4025
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(In [12553]) Added support class with method to find the best fitting UB matrix, given a list of q-vectors and corresponding hkl-vectors. refs #3178