Ticket #7847 (closed: fixed)
Enable CreateLeBailFit and LeBailFit to use self-generated list of Bragg peaks
Reported by: | Wenduo Zhou | Owned by: | Wenduo Zhou |
---|---|---|---|
Priority: | critical | Milestone: | Release 3.0 |
Component: | Diffraction | Keywords: | |
Cc: | petersonpf@… | Blocked By: | |
Blocking: | #7880 | Tester: | Russell Taylor |
Description (last modified by Wenduo Zhou) (diff)
Powgen run PG3_15038 is the measurement on NAC. It is found that several Mantid algorithms should be improved to work with this case. The tasks include
- Enable CreateLeBailFitInput to generate a list of reflections. The user can have another choice to have the list miller indexes in addition to reading a Fullprof .irf file.
- Make LeBailFit takes a limited number of Bragg peaks from table workspace by specifying the range in TOF.
Reduce scope of goal
The goal of this ticket is reduced because it is found that the current LeBailFit algorithm has some difficult to refine the parameters for NAC due the reasons more than lacking of Fullprof .hkl file.
Those issues will be dealt in other tickets (#7899 and #7900)
Attachments
Change History
comment:1 Changed 7 years ago by Wenduo Zhou
- Priority changed from major to critical
- Milestone changed from Backlog to Release 3.0
comment:4 Changed 7 years ago by Wenduo Zhou
Checkpointing work. Refs #7847.
- Enable CreateLeBailFitInput.py to create a list of reflections
- Make LebailFit and LeBailFuncion work with limit on maximum (HKL)
Changeset: 3e0a5bfb952b014d86e2b71527e96486a061e68d
comment:5 Changed 7 years ago by Wenduo Zhou
- Description modified (diff)
- Summary changed from Make Le Bail fit algorithms in Mantid work with NAC to Enable CreateLeBailFit and LeBailFit to use self-generated list of Bragg peaks
comment:6 Changed 7 years ago by Wenduo Zhou
For Tester
- Download all the attached files;
- Run script verify7847a.py, which generates Bragg peaks with maximum Miller index as (13, 13, 13) and do LeBail calculation based on these Bragg peaks;
- Run script verify7847b.py, which generates a list of Bragg peaks' Miller indices and do LeBail calculation based on these Bragg peaks but limited to maximum reflection to (5, 5, 5).
- Compare the output Bragg peak table workspace BraggPeakParameterTable_A and BraggPeakParameterTable_B. Compare the output workspace PG3_15038_A and PG3_15038_B. (spectrum 2 is the calculated value)
- Run script verify7847c.py. It is almost same as verify7847a.py. The only difference is that this script set up the peak position tolerance in LeBailFit, such that all the peaks with peak positions way off data range won't be imported and calculated at all. You can check the table workspace BraggPeakParameterTable_C to see the difference.
comment:7 Changed 7 years ago by Wenduo Zhou
AddPeak() will not add peak out of data range. Refs #7847.
Changeset: 24ff83204d04f853b15f7941382dce1405034503
comment:8 Changed 7 years ago by Wenduo Zhou
Iterate peaks through lebailfunction. Refs #7847.
Changeset: 4bc6fece3dc82f432663969d1584c0d027552ef9
comment:9 Changed 7 years ago by Wenduo Zhou
Fixed some error and add 1 unit test. Refs #7847.
Changeset: 3745fc2e3be08825b2d88ed695bec190d51ab844
comment:10 Changed 7 years ago by Wenduo Zhou
Remove some unused code. Refs #7847.
Changeset: 4caaa3ff18099555cfdb6154c1172be6c6057e11
comment:11 Changed 7 years ago by Wenduo Zhou
Fixed the unit test due to LoadFullprofResolution. Refs #7847.
Changeset: d55bd0d4a62868718352b29081c5d93689cbee0b
comment:12 Changed 7 years ago by Wenduo Zhou
- Status changed from inprogress to verify
- Resolution set to fixed
comment:13 Changed 7 years ago by Russell Taylor
- Status changed from verify to verifying
- Tester set to Russell Taylor
comment:14 Changed 7 years ago by Wenduo Zhou
Fixed unit test. Refs #7847.
Changeset: 23f2e64f84dfab9e27451fc7643fb58a2748297f
comment:15 Changed 7 years ago by Wenduo Zhou
Resloved conflict. Refs #7847.
Changeset: fea8a921122f6c32123473fe098177059b70f821
comment:16 Changed 7 years ago by Wenduo Zhou
Cleaned the code. Refs #7847.
Changeset: a6368a34a5600c1711e83b26c09248c5d2eab1e9
comment:17 Changed 7 years ago by Russell Taylor
- Status changed from verifying to closed
Merge remote branch 'origin/feature/7847_lebail_nac'
comment:19 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 8692