Ticket #9992 (closed: fixed)

Opened 6 years ago

Last modified 5 years ago

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:2 Changed 6 years ago by Michael Wedel

  • Milestone changed from Release 3.3 to Release 3.4

comment:3 Changed 6 years ago by Michael Wedel

  • Blocked By 11043 added

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:28 Changed 6 years ago by Michael Wedel

  • Blocked By 9782 removed

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

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