A FitMD and/or fit for 1D or 2D matrix workspaces shoule be able to produce a workspace with fitting function values

[Alex Buts]

At the moment Fit (1D) invoked with 0 fitting count produces a workspace with the spectra, containing fitting function values. This is good approach for 1D fitting, but one trying N>=2D fitting should have possibility to view fitting function first. The current approach does not scale to more then 1 dimensions

An algorithm or wrapper around Fit algorithm, which return the workspace with fit function values at parameters, specified as input to the fit algorithm is necessary.

[Nick Draper]

Perhaps I'm missing something here, why does the 1D approach not work for higher dimensions?

[Alex Buts]

1D approach creates workspace with 3 spectra, were X-vector has X-values from input workspace and 3 Y-spectra vectors have: 1) initial data , 2) fitting function values in points X 3) difference between 1 and 2 in points X

(it seems when function is composite , more spectra with particular function values are added.)

2D workspace already have number of spectra, so additional dimension is necessary to add data from points 2 and 3.

The suggestion is to create additional workspace for data specified by 2). Item 3) can be calculated if necessary by minus operation.

[Alex Buts]

part of #9307 ticket

[Roman Tolchenov]

Re #9891. Added EvaluateMDFunction algorithm.

Changeset: efaaa4d20cfa61c74b6638ac2b0341f9ae597f55

[Roman Tolchenov]

Re #9891. Unit test.

Changeset: 70488cda54504854ce43343e563f58f1b860d2a0

[Roman Tolchenov]

Re #9891. Output a histo workspace from FitMD.

Changeset: c552656ffd5b07f275bd0193eecf1e9dc29228e0

[Roman Tolchenov]

Re #9891. Fixing the builds.

Changeset: 9253100b69aa153f9fce27c35e562dc0f38db57a

[Roman Tolchenov]

Re #9891. Fix doxygen warning.

Changeset: c86c4b58d3f870ec5ff4b207edbee9a21958889e

[Roman Tolchenov]

Re #9891. Set all fitting errors to 1.0

Changeset: 8ee0e902480f309b87b23c21c6f445aafca08dd7

[Roman Tolchenov]

To test

1. Load the attached file.
2. Run the following script:

   fun='name=UserFunctionMD,Formula=a*exp(-(sqrt((x)^2+(z-2.16)^2)-0.45)^2*(s)),a=40000,s=10'
   ws = 'Slice'
   Fit(fun,ws,MaxIterations=10,Output='out')
   

3. Check that there is out_Workspace workspace and it has the same structure as Slice.

[Alex Buts]

There are some uncertainties about the functions produced worth look into

[Roman Tolchenov]

It works fine on my machine (windows and linux).

[Alex Buts]

All discrepancies have mysteriously disappeared.

Weird. And fitting itself does not work, though the calculated function looks correct. Fitting would be the topic for another ticket.

[Alex Buts]

Merge remote-tracking branch 'origin/feature/9891_fit_output_md_workspace'

Full changeset: ​d3a798f289dee8b6f6dcf81791b1404e87590f13

[Stuart Campbell]

This ticket has been transferred to github issue ​10733