Add ability to fit individually, globally, or both

mantidproject / vesuvio

Source code for Vesuvio analysis algorithms

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Add ability to fit individually, globally, or both #63

Open jess-farmer opened 1 year ago

jess-farmer commented 1 year ago

Description of work:

Add ability to specify whether peaks should be individually fit, globally fit, or both, as mentioned in #59

To do:

[x] Add in test for 'Shared' only option and update calculation of L1 for this case

To test: Run the calibration scripts with the different SharedParameterFitType options: 'Individual', 'Shared', and 'Both'

jess-farmer commented 1 year ago

I've switched the minimizer used for the multifit from Steepest Descent to Levenberg Marquardt - this significantly improves the global E1 estimate for the case where invalid spectra haven't been excluded from the fit, and means that the system test no longer fails.

jess-farmer commented 1 year ago

Thanks for the review @MialLewis - I've now addressed most of your comments and have pushed the changes I've made so far. I still need to add more tests, and will aim to get this done by the end of the week.