Ticket #3664 (closed: fixed)
Add algorithm to change UB and re-index peaks with a symmetry equivalent indexing.
| Reported by: | Dennis Mikkelson | Owned by: | Dennis Mikkelson |
|---|---|---|---|
| Priority: | major | Milestone: | Release 2.1 |
| Component: | Mantid | Keywords: | |
| Cc: | Blocked By: | ||
| Blocking: | Tester: | Andrei Savici |
Description
The UB and corresponding indexing of peaks may not be precisely the one a user wants, even if the cell type is correct. For example, a user may want a peak to be indexed as (1,1,1) which has currently been indexed as (1,-1,-1). The algorithm should carry out changes to UB and the indexing of peaks in a peaks workspace, to support this type of re-indexing.
Change History
comment:2 Changed 9 years ago by Nick Draper
- Milestone changed from Iteration 32 to Iteration 33
Moved to iteration 33 at iteration 32 code freeze
comment:5 Changed 8 years ago by Dennis Mikkelson
Commenting out TransformHKL from CMakeLists
This algorithm and test works, but causes problems with the following UNRELATED tests????
522 - PythonWorkflowAlgorithmsTest_py (Failed) 221 - VanillaPythonTest_py (Failed) 689 - PythonReductionTest_py (Failed) 520 - AlgorithmPythonUnitTests_py (Failed)
Perhaps this is due the use of a MatrixProperty??? refs #3664
Changeset: bb96bf1dc731fd61ff35db58b87cd9c73eb0b93a
comment:6 Changed 8 years ago by Dennis Mikkelson
Switch to use ArrayProperty instead of MatrixProperty.
Using ArrayProperty makes this consistent with the SetUB algorithm. It also avoids problems with several Python tests. refs #3664
Changeset: 2a88e49c4d6a658a04cd17e96425c6846cadbbb6
comment:7 Changed 8 years ago by Dennis Mikkelson
- Status changed from accepted to verify
- Resolution set to fixed
The algorithm TransformHKL will allow the user to specify a tranformation, M, to apply to the lattice parameters. The elements in the transformation matrix, must be specified as a comma separated list of 9 numbers. The transformation must preserve the "handedness" of the UB matrix. That is, it must have a positive determinant. A transformation such as: 0,1,0 1,0,0, 0,0,-1 will swap the H and K values and negate the L value. The basic equation UB*(hkl)=Q is changed to UB*M-inverse*M(hkl)=Q. That is, the Q vectors are not changed, but UB is replaced by UB*M-inverse and the hkl vectors are replaced by M*(hkl).
comment:9 Changed 8 years ago by Dennis Mikkelson
Commenting out TransformHKL from CMakeLists
This algorithm and test works, but causes problems with the following UNRELATED tests????
522 - PythonWorkflowAlgorithmsTest_py (Failed) 221 - VanillaPythonTest_py (Failed) 689 - PythonReductionTest_py (Failed) 520 - AlgorithmPythonUnitTests_py (Failed)
Perhaps this is due the use of a MatrixProperty??? refs #3664
Changeset: bb96bf1dc731fd61ff35db58b87cd9c73eb0b93a
comment:10 Changed 8 years ago by Dennis Mikkelson
Switch to use ArrayProperty instead of MatrixProperty.
Using ArrayProperty makes this consistent with the SetUB algorithm. It also avoids problems with several Python tests. refs #3664
Changeset: 2a88e49c4d6a658a04cd17e96425c6846cadbbb6
comment:11 Changed 8 years ago by Andrei Savici
- Status changed from verify to verifying
- Tester set to Andrei Savici
comment:12 Changed 8 years ago by Andrei Savici
- Status changed from verifying to closed
Seems to be working. I use 2,0,0,0,2,0,0,0,2, and I got lattice parameters twice as large :)
comment:13 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 4511
Bulk move of tickets to iteration 31 at the iteration 30 code freeze