Ticket #9992 (closed: fixed)
Lattice parameter based PoldiSpectrumDomainFunction
Reported by: | Michael Wedel | Owned by: | Michael Wedel |
---|---|---|---|
Priority: | major | Milestone: | Release 3.4 |
Component: | Diffraction | Keywords: | POLDI |
Cc: | Blocked By: | #9445, #11043 | |
Blocking: | Tester: | Wenduo Zhou |
Description
One feature in the existing POLDI analysis software is fitting of lattice parameters using the Pawley-approach.
PoldiSpectrumDomainFunction is based on d, so another layer needs to be added to the function which calculates d using Miller indices and the metric tensor (which provides the actual parameters for refinement).
Change History
comment:1 Changed 6 years ago by Nick Draper
- Owner set to Michael Wedel
- Status changed from new to assigned
comment:4 Changed 6 years ago by Michael Wedel
- Status changed from assigned to inprogress
Refs #9992. Extract interface of PawleyFunction into API
This is currently required so the function can be used in the SINQ module. When the POLDI algorithms are in CurveFitting/Algorithms, this interface can be deleted again.
Changeset: 8173c342d8083cd4c60c6632f81bd0c9edd60317
comment:5 Changed 6 years ago by Michael Wedel
Refs #9992. Remove unused method from PoldiSpectrumDomainFunction.
Changeset: f8f9040bc86c397cc48ada13234234c88a0bb33c
comment:6 Changed 6 years ago by Michael Wedel
Refs #9992. Added PoldiSpectrumPawleyFunction
Changeset: aa9faf00c6cc25772deb0b4f3b90649b62529227
comment:7 Changed 6 years ago by Michael Wedel
Refs #9992. Checkpointing work
Results look promising already, need some fine tuning for input/output etc.
Changeset: a9db21b181bd7d9947753acc6a493f060e204c34
comment:8 Changed 6 years ago by Michael Wedel
Refs #9992. Optimizing PawleyFunction.
Changeset: 246f32694cee0c59f8eb0e7c022ec1f2401d2f66
comment:9 Changed 6 years ago by Michael Wedel
Refs #9992. Optimizing Jacobian.
Changeset: f9c0af74138dc3e506b142c411bd0fa0fa74eb73
comment:10 Changed 6 years ago by Michael Wedel
Refs #9992. Using numerical derivatives.
Changeset: fc1dc5023caaa04404c3558310050aa164ee76b7
comment:11 Changed 6 years ago by Michael Wedel
Refs #9992. Local values, poldi 1D function.
Changeset: 36b6dfdfd61752c1cb5ff050347c6e74a6d39cd2
comment:12 Changed 6 years ago by Michael Wedel
Refs #9992. Removing debug output.
Changeset: 076b43d2c3513110917085f5c132abfb40331858
comment:13 Changed 6 years ago by Michael Wedel
Refs #9992. Cleaning up, comments.
Changeset: 24237a95e65ff08a557396780f1c80ec93aeaa59
comment:14 Changed 6 years ago by Michael Wedel
Refs #9992. Fixing output, input validation
Changeset: e6f4d144fb9a7e2fc5cfe4054c3dfc8de32daf69
comment:15 Changed 6 years ago by Michael Wedel
Refs #9992. Removing fix-call from decorator hook
Changeset: aaaf66f1ca5b0be544a071bf92df3577379d7c18
comment:16 Changed 6 years ago by Michael Wedel
Refs #9992. Adding unit tests.
Changeset: 9f952ca898edcb8a5c4247a29bfeac279e9e64c9
comment:17 Changed 6 years ago by Michael Wedel
Refs #9992. Adding more comments.
Changeset: b7ea20a8f5978d8d8c10b38d65d87f33c2ef0ecd
comment:18 Changed 6 years ago by Michael Wedel
Refs #9992. Added doctest, updated documentation.
Changeset: f3897f7bbd368ae080234d4580ea5ad415af6da6
comment:19 Changed 6 years ago by Michael Wedel
Refs #9992. Added system test.
Changeset: e9fc18b8714b82d7ad6b92b121e64a465f1a1449
comment:20 Changed 6 years ago by Michael Wedel
- Status changed from inprogress to verify
- Resolution set to fixed
This is being verified as pull request #492.
comment:21 Changed 6 years ago by Michael Wedel
Refs #9992. Setting log level for Fit to Notice
Changeset: bfe9c3c47aae672b84de35bf7a1156ab5652a5d6
comment:22 Changed 6 years ago by Michael Wedel
Refs #9992. Removing obsolete test, extra semi-colon
Changeset: 8ebd1b805c9d8121063ef6d05252417932bc8161
comment:23 Changed 6 years ago by Michael Wedel
Refs #9992. Accidentally committed changed parameter file
Changeset: d994d78612f76eeb8f969418ba88de46875dce02
comment:24 Changed 6 years ago by Michael Wedel
Jenkins retest this please
comment:25 Changed 6 years ago by Wenduo Zhou
- Status changed from verify to verifying
- Tester set to Wenduo Zhou
comment:26 Changed 6 years ago by Michael Wedel
This will conflict a bit with #475(https://github.com/mantidproject/mantid/pull/475), where I changed the error calculation. I will leave the "InProgress" label on this one until the other branch is on master to resolve the conflict.
comment:27 Changed 6 years ago by Michael Wedel
Refs #9992. Remove debug statement from system test.
Changeset: 52ccce34c4c9588bf80af02379e753bc4357bf7a
comment:29 Changed 6 years ago by Michael Wedel
The ticket is not blocked by #9782 anymore, because the derivatives problem was solved in a ticket closed a few weeks ago.
comment:30 Changed 6 years ago by Michael Wedel
All conflicts with the the changes from the other pull request have been merged and all the tests passed again.
I created a new ticket #11461(http://trac.mantidproject.org/mantid/ticket/11461) for refactoring some parts of PoldiFitPeaks2D for the next release cycle.
comment:31 Changed 6 years ago by Michael Wedel
You're probably right, I think I meant to use getPointerToProperty(), which just returns the internally stored pointer. Thanks for spotting this!
comment:32 Changed 6 years ago by Wenduo Zhou
Are you going to make the change in this pull request or another ticket?
comment:33 Changed 6 years ago by Michael Wedel
I think it's better to fix it here, as it's a real mistake and the code freeze is coming soon. I'm pushing the update now, including the merge of master without MDEvents.
comment:34 Changed 6 years ago by Michael Wedel
Refs #9992. Fixing memory leak
Changeset: 3c85a23091004716427c68799764bfc479b5788c
comment:35 Changed 6 years ago by Wenduo Zhou
I am going to close the ticket as soon as all the checks are passed.
comment:36 Changed 6 years ago by Michael Wedel
Thanks!
comment:37 Changed 6 years ago by Wenduo Zhou
All tests are passed.
comment:38 Changed 6 years ago by Wenduo Zhou
"This pull request is closed, but the 9992_add_poldi_pawley_function branch has unmerged commits. " Is there any commit that has not been merted?
comment:39 Changed 6 years ago by Michael Wedel
Did you maybe hit the "Close" instead of the "Merge" button accidentally?
comment:40 Changed 6 years ago by Wenduo Zhou
I might have made this mistake.
comment:41 Changed 6 years ago by Wenduo Zhou
- Status changed from verifying to closed
Merge pull request #492 from mantidproject/9992_add_poldi_pawley_function
Extend PoldiFitPeaks2D to include the option for Pawley type fit
Full changeset: c0bce8852086cef7d18cef3e9b6784322fdd6352
comment:42 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 10834