Change PoldiFitPeaks1D when close peaks are present

[Michael Wedel]

Currently, PoldiFitPeaks1D refines all peaks independently. Sometimes when two peaks are very close to each other, this does not work properly.

Instead, the algorithm should fit peaks that are only a few FWHMs apart together as a composite function. In that case, the x-ranges have to be combined so that they contain all peaks that are considered "close".

[Michael Wedel]

Refs #10263. Fixing constness in PoldiFitPeaks1D

Changeset: e4f146f5dae99c15f1326b27d45e5d8f924169be

[Michael Wedel]

Refs #10263. Added RefinedRanges helper

Changeset: 3c3dec4f1e04e91387ed668a3e7a56b02abd0434

[Michael Wedel]

Refs #10263. Changed ranges definition and reducing algorithm

Changeset: eea77dcd04c308c97ab49e583183405ba84b40eb

[Michael Wedel]

Refs #10623. Changed PoldiFitPeaks1D

The algorithm now tries to find out which Chebyshev-polynomial (as background) gives the best fit.

Changeset: 9e04b3305dc166d8f66442c9851f8f366575c639

[Michael Wedel]

Refs #10263. Moving modified algorithm.

Since the old algorithm should be preserved, the new one is moved to a new set of files which

Changeset: 09301a40ad43382266a1801547263e0ab374121e

[Michael Wedel]

Refs #10263. Reverting PoldiFitPeaks1D

Since there's a new version of the algorithm now, version 1 is reverted.

Changeset: fa6cf75d7becbd2b02bb13424d4d21fc644e6076

[Michael Wedel]

Refs #10263. Adjusting system test for PoldiFitPeaks1D

System test has to be changed because of new parameters, new version of algorithm. Tolerance for difference in position was relaxed slightly.

Changeset: 43b369383f4f28b83f50ca665dc840580e4d880d

[Michael Wedel]

Refs #10263. Adding new algorithm PoldiPeakSummary

PoldiFitPeaks1D produces a summary table with peak information. Since this will re-occur in the 2D-fit and also in version 2 of the algorithm, this is put into a separate algorithm. It's very small and it will be much easier to deal with possible changes to the output format of poldi peaks.

Changeset: 8706e65aae9f290536931d98960f1283976634c6

[Michael Wedel]

Refs #10263. Corrected algorithm name for versioning

Changeset: 0896503b93abef4682be25ed4dc4089a64da7e47

[Michael Wedel]

Refs #10263. First working version of PoldiPeakSummary

Changeset: 9b396adfc096a1d62cdd96d8c831eb5be9f17359

[Michael Wedel]

Refs #10263. Completing PoldiPeakSummary

Changeset: e2a9105af0577dedd8732ee76d7f52c9b7239dcb

[Michael Wedel]

Refs #10263. Correcting test for PoldiFitPeaks1D version 2

Changeset: 914eed4f9ae7006bed6723a937c363ba27e2231e

[Michael Wedel]

Refs #10263. Removing summary code from PoldiFitPeaks1D.

FitCharacteristics is gone too, this is information that could probably go into the log, but it's not necessary to have this information in an output workspace.

Changeset: ba3fdc1398633a19a6173b1c7dc02c80728c31f3

[Michael Wedel]

Refs #10263. Removed summary part from PoldiFitPeaks1D version 2

Changeset: a77709877b81f8ec8c0510843c13815f48f2a61b

[Michael Wedel]

I am not happy with the current solution although it works as I expected it to. But in fact, v1 is just a special case of v2 and they share a lot of code that is similar but not identical. Before putting considering this "finished" I would like to remove these duplications.

My current plan for this is to clean up version 2 a bit, factoring out the profile generation part, which is the main difference between the two versions now. The code could be shared between both versions, with very few modifications.

I will postpone this to the next release.

[Michael Wedel]

Refs #10263. Clang-formatting new source code

Changeset: 31b6bc518a2bab566ce4af657bada8270c6b131e

[Michael Wedel]

Refs #10263. Allowing for a tolerance when merging ranges.

Changeset: 1c6001f0637d738d90111065fa7378b60cd46038

[Michael Wedel]

Refs #10263. Removing "recursion borders" from PoldiPeakSearch

After careful consideration and inspection of the code and what it does and does not find, I came to the conclusion that this is not needed at all. It caused some strange problems in the past with debug-builds and so I decided it has to go. In fact, if anything, it was cutting down the searched parts of the vector.

Changeset: 0f45e5b204822d8415f3239cb62ec4f5317d9c35

[Michael Wedel]

Refs #10263. Adjusting peak search system test.

Changeset: 3166885712a9ea3a199f4ab89946405de8582b37

[Michael Wedel]

Refs #10263. Fixing documentation

Changeset: 9c9f09f373896bbf55588afa6b2771dd4c5c2e3d

[Michael Wedel]

Refs #10263. Added system test for version 2 of algorithm.

Changeset: 7029c6d8b57caca36b5ea4a8405bf1a160656efd

[Michael Wedel]

This is being verified as ​pull request #125.

[Michael Wedel]

This is being verified as ​pull request #10.

[Michael Wedel]

Refs #10263. Exporting symbols for DLL.

Changeset: a64996a5e1db20123f36b3ea5978be783277735a

[Michael Wedel]

retest this please

[Michael Wedel]

Refs #10263. Loop was never executed, but should run at least once.

Changeset: 0c5a17e88987a5ab4f5e3ae0827ba076596dcad8

[Michael Wedel]

Testing information Make sure all the tests pass, especially the system test "POLDIFitPeaks1DTest", where the new behavior is tested. In systemtests there's a new data file that contains a calculated correlation spectrum - if you like you can plot the output of the following script to see that two peaks are refined together. Increasing the "AllowedOverlap"-parameter may lead to peaks being refined one by one, which should give worse results.

` Load(Filename='poldi_2_phases_theoretical_reference.nxs', OutputWorkspace='correlation_spectrum') PoldiPeakSearch(InputWorkspace='correlation_spectrum', MinimumPeakSeparation=8, MaximumPeakNumber=30, MinimumPeakHeight=180, OutputWorkspace='peaks') DeleteTableRows(TableWorkspace='peaks', Rows='9,10') PoldiFitPeaks1D(InputWorkspace='correlation_spectrum', FwhmMultiples=4, AllowedOverlap=0.1, PoldiPeakTable='peaks') `

[Federico M Pouzols]

Checking this and it's sibling systemtests/ pull request: ​https://github.com/mantidproject/systemtests/pull/10

[Michael Wedel]

Refs #10263. Removing artifacts from merge conflicts resolution.

Changeset: 5757560d2b75a40d234f54533376875c5d9bf9a6

[Michael Wedel]

Refs #10263. Added documentation for PoldiFitPeaks1D-v2

Changeset: 047b93c109a21f91a0136e4e446f064ed2448b66

[Michael Wedel]

I realized there are some extra files from resolving a merge conflict, I will remove them. Also, the documentation was not updated properly, which I also fixed (good thing you just raised that point in the dev workshop :-) ). Could you update your local branch once the build has passed please?

[Michael Wedel]

retest this please

[Michael Wedel]

retest this please

[Michael Wedel]

retest this please

[Federico M Pouzols]

Aha, everything seems fine and the system tests had passed with the branch before today's updates. I'm passing them again just in case.

[Federico M Pouzols]

Merge pull request #10 from mantidproject/feature/10263_poldi_fit_close_peaks_combined

Feature/10263 poldi fit close peaks combined

Full changeset: ​182cd552298809012ba7ab87a606b2794fdd4b11

[Federico M Pouzols]

All is good, all tests pass, the example given above seems to work as expected, and it comes with good developer doc and user doc explaining the why and hows of the new algorithm version.

[Federico M Pouzols]

Merge pull request #125 from mantidproject/feature/10263_poldi_refine_close_peaks_combined

Feature/10263 poldi refine close peaks combined

Full changeset: ​cd20b899f81fca1cbef8ee772420688668eef74d

[Federico M Pouzols]

Merge pull request #125 from mantidproject/feature/10263_poldi_refine_close_peaks_combined

Feature/10263 poldi refine close peaks combined

Full changeset: ​cd20b899f81fca1cbef8ee772420688668eef74d

[Stuart Campbell]

This ticket has been transferred to github issue ​11105