[IDA] Add Temperature Parameter to ConvFit

[Samuel Jackson]

Requested by Franz. He would like an option to be able to include a temperature parameter when running ConvFit. This will probably required further discussion with him first.

[Nick Draper]

Bulk move of tickets out of triage (new) to assigned at the introduction of the triage state

[Samuel Jackson]

(In #5121) There is a function I created in ticket #8739 that would be useful in this ticket. Verify the other one first, then use the code for that ticket here.

[Samuel Jackson]

Refs #8739 Update ConvFit to match new parameters.

Changeset: 522b29e841e2ad0f359b725fb5347b66d19a3836

[Samuel Jackson]

Refs #8739 Update reference results.

The fit is still the same, but the x-values have changed because we're now using ConvertSpectrumAxis.

Changeset: 6dee60b87f25cff941523851d5d95b724b89dfde

[Samuel Jackson]

Merge branch 'feature/8739_temp_param_in_convfit' into develop

Refs #8739

Conflicts:

SystemTests/AnalysisTests/ISISIndirectInelastic.py

Changeset: 35fbe7c0610c7328eb3104bc1f9e976b75f4f962

[Samuel Jackson]

Refs #8739 Add option to interface.

Changeset: ee3a17ca9d7851fff9ed5a5a8e1b0033075759be

[Samuel Jackson]

Refs #8739 Connect enabling option with checkbox.

Changeset: 1f88b4d4b9e0bc30e85c0514ec5ee52fbe267b4c

[Samuel Jackson]

Refs #8739 Add temp factor to single run.

Changeset: ee6f99a411f989c98f6084b7d912729724723338

[Samuel Jackson]

Refs #8739 Add temp factor to sequential run.

Changeset: 29913d1eed91c92f8a513d2b5de8d6dff297b6e7

[Samuel Jackson]

Refs #8739 Swap seq. ConvFit to use PlotPeakByLogValue.

This means that we now only have to create the function once, currently on the C++ side. The additional temperature parameter is simply included in the function string passed to PlotPeakByLogValue.

Changeset: 30e23532085b9a29db84b76e9f49a8c5caf58130

[Samuel Jackson]

Refs #8739 Modified plotParameters to take a variable number of args.

This makes it a little easier to pass single parameters to the function. It also now checks if the axis is a text axis before searching.

Changeset: ef20ff466587e7d854a7b3e16e062dedbed3f2c4

[Samuel Jackson]

Refs #8739 Update ConvFit interface class to change parameters passed.

Changeset: 919e807216e1341bf314f549e01cfbcf99c26fed

[Samuel Jackson]

Refs #8739 Add option to plot EISF to interface.

Changeset: 70ef884d4c40793bea28e912b04ba1be581764d4

[Samuel Jackson]

Merge branch 'feature/8739_temp_param_in_convfit' into develop

Refs #8739

Conflicts:

Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py

Changeset: 521c0d5b58726c0463ebd48d434880441c3e9661

[Samuel Jackson]

To Tester

This ticket has quite a lot of supporting changes, so it needs to be tested thoroughly. This ticket has changed how the fit function is built to remove duplicate code and simplify how it is passed to ConvFit as well as how the sequential fitting is done and we should be careful not to break anything.

This will need merging in both the main repo and the system tests.

Testing ConvFit

• Firstly check that the system tests for ConvFit are passing.

• Secondly check that all of the different options for ConvFit are working correctly and don't cause errors or obviously bizarre fit results.
  • This should be check with both a single and sequential fit (with emphasis on sequential).
  • Check that running a single fit updates the parameters on the interface.
  • Check that fixing parameters works with both single and sequential.
  • Check that combinations on 1 lorentzian, 2 lorentzians, and a delta function all work.

Testing the temperature option

• There's a new temperature parameter on the interface. When it's unchecked ConvFit should run the same as it always has.

• When checked it should take a temperature in Kelvin and apply the following correction as a product with the Lorentzian:
  • (x*11.606/temp) / (1 - exp((x*11.606)/temp))
  • where 11.606 is the conversion factor from energy to kelvin

• I'v supplied testing files suggested by Franz and a python script which will run ConvFit for you both with and without the correction.

• This option doesn't appear to produce a large difference in output. Swapping to using Linear(x)/Log(y) axes shows a very small difference near top of the peak. I've double checked the implementation logic with Franz and he seems to think it's correct, but would like to play with it more.

[Samuel Jackson]

Refs #8739 Fix naming typo.

Changeset: 64d6c371b32c716e373509955ee72e44c9f7a3f2

[Samuel Jackson]

Refs #8739 Fix Function creation.

Ties are still not working.

Changeset: d084ba1cf2f30a5f6f11a40156f74b9bc2b78802

[Samuel Jackson]

Refs #8739 Fit parameters now updated on interface.

Changeset: 0a85efc518c3dbedf0bf5d732e0df18331f9a6ae

[Samuel Jackson]

Refs #8739 Fix ties in ConvFit.

Changeset: ed5f886db02edf13ea617720c01e0b82a30759f2

[Samuel Jackson]

Refs #8739 Remove debugging code.

The extra line was just inserted to view the name in the debugger.

Changeset: ee41469e4cea7a31cc1a53f4a58640f36fddbeb2

[Samuel Jackson]

Refs #8739 Only tie centres if there are two functions.

Changeset: 8f0a52e71e8b5e917514996d1f8e668289240e44

[Samuel Jackson]

Refs #8739 Change name and corresponding name in Bayes.

The naming conventions need to be consistent across both Quasi and ConvFit so the output can be passed to JumpFit.

Changeset: c53205362f543d3abf0ad1a975dcb970093bb8c0

[Samuel Jackson]

Refs #8739 Update system tests to match.

Changeset: 77eea2a8c4a7bf24fcccc4f702cb871c5e7c3882

[Samuel Jackson]

Refs #8739 Change output of QLines to be consistent.

Changeset: 95d0ca63415b0011e33ab294c9ed879e8787a4ac

[Samuel Jackson]

Refs #8739 Update test workspace names to reflect changes.

Changeset: 98daba4c74ff5864d8279e11aae687fe162ab869

[Samuel Jackson]

Refs #8739 Add additional output options for PlotPeak.

Changeset: b56d8f1c08a1b0f12338093c6d9dd419e2c3963f

[Samuel Jackson]

Refs #8739 Correct a couple of logging issues.

Changeset: 099d842adc90789509b373df3ac0e67cbc281f5a

[Samuel Jackson]

Refs #8739 Correct output workspace names.

Changeset: 7054db06bff0509d9c7f6e91acfd8698c5be1a26

[Samuel Jackson]

File for testing.

[Samuel Jackson]

File for testing.

[Samuel Jackson]

Testing script

[Samuel Jackson]

To Tester

See comment 16

[Peter Parker]

Merge remote-tracking branch 'origin/feature/8739_temp_param_in_convfit'

Full changeset: ​dcf401b3e7accb82ee0e6e3416b5d0ae4f3953d7

[Peter Parker]

Changes don't appear to have broken anything.

Running the script, plotting and then changing the axes to logarithmic did indeed show a subtle difference on correcting for temp. Not that I claim to understand it, of course ...

Code review revealed nothing of note, except that we've introduced some mixed tab/space indentation in one of the files. Open another ticket to fix that, or do it in an existing ConvFit ticket.

[Peter Parker]

Merge remote-tracking branch 'origin/feature/8739_temp_param_in_convfit'

Full changeset: ​c6aad19d7408ee49ddbf64d6a988dcae32e04f94

[Stuart Campbell]

This ticket has been transferred to github issue ​9583