Optionally Output Fit Results in HeliumAnalyserEfficiency Algorithm

Description of work

Summary of work

Add a couple of additional properties to the algorithm that can output the results from the fitting algorithm that is run internally.

Fixes #37447

Further detail of work

Adds two new optional properties OutputFitCurves and OutputFitParameters that output the resulting fit workspace and the parameters table workspace respectively. One, either, or both can be given for flexibility. Also did some refactoring to simplify the algorithm.

To test:

Build the docs

Use the script from the docs to run the algorithm.


wsPara = CreateSampleWorkspace('Histogram', Function='User Defined', UserDefinedFunction='name=UserFunction,Formula=0.5*exp(-0.0733*12*x*(1-0.9))',XUnit='Wavelength', xMin='1',XMax='8', BinWidth='1')
wsPara1 = CloneWorkspace(wsPara)
wsAnti = CreateSampleWorkspace('Histogram', Function='User Defined', UserDefinedFunction='name=UserFunction,Formula=0.5*exp(-0.0733*12*x*(1+0.9))',XUnit='Wavelength', xMin='1',XMax='8', BinWidth='1')
wsAnti1 = CloneWorkspace(wsAnti)

grp = GroupWorkspaces([wsPara,wsAnti,wsPara1,wsAnti1]) eff = HeliumAnalyserEfficiency(grp, SpinStates='11,01,00,10')

print('Efficiency at ' + str(mtd['eff'].dataX(0)[0]) + ' Å = ' + str(mtd['eff'].dataY(0)[0])) print('Error in efficiency at ' + str(mtd['eff'].dataX(0)[0]) + ' Å = ' + str(mtd['eff'].dataE(0)[0]))

3. Check it runs as normal and produces an output workspace. 
4. Now run it with the new properties. 
```python
wsPara = CreateSampleWorkspace('Histogram', Function='User Defined', UserDefinedFunction='name=UserFunction,Formula=0.5*exp(-0.0733*12*x*(1-0.9))',XUnit='Wavelength', xMin='1',XMax='8', BinWidth='1')
wsPara1 = CloneWorkspace(wsPara)
wsAnti = CreateSampleWorkspace('Histogram', Function='User Defined', UserDefinedFunction='name=UserFunction,Formula=0.5*exp(-0.0733*12*x*(1+0.9))',XUnit='Wavelength', xMin='1',XMax='8', BinWidth='1')
wsAnti1 = CloneWorkspace(wsAnti)

grp = GroupWorkspaces([wsPara,wsAnti,wsPara1,wsAnti1])
eff = HeliumAnalyserEfficiency(grp, SpinStates='11,01,00,10', OutputFitParameters="fit_params", OutputFitCurves="curves")

print('Efficiency at ' + str(mtd['eff'].dataX(0)[0]) + ' Å = ' + str(mtd['eff'].dataY(0)[0]))
print('Error in efficiency at ' + str(mtd['eff'].dataX(0)[0]) + ' Å = ' + str(mtd['eff'].dataE(0)[0]))

This does not require release notes because it changes functionality that was new to mantid 6.10.

Reviewer

Please comment on the points listed below (full description). Your comments will be used as part of the gatekeeper process, so please comment clearly on what you have checked during your review. If changes are made to the PR during the review process then your final comment will be the most important for gatekeepers. In this comment you should make it clear why any earlier review is still valid, or confirm that all requested changes have been addressed.

Code Review

Is the code of an acceptable quality?
Does the code conform to the coding standards?
Are the unit tests small and test the class in isolation?
If there is GUI work does it follow the GUI standards?
If there are changes in the release notes then do they describe the changes appropriately?
Do the release notes conform to the release notes guide?

Functional Tests

Do changes function as described? Add comments below that describe the tests performed?
Do the changes handle unexpected situations, e.g. bad input?
Has the relevant (user and developer) documentation been added/updated?

Does everything look good? Mark the review as Approve. A member of @mantidproject/gatekeepers will take care of it.

Gatekeeper

If you need to request changes to a PR then please add a comment and set the review status to "Request changes". This will stop the PR from showing up in the list for other gatekeepers.

mantidproject / mantid