[BUG] - osp_fitInitialise fails with LCModel .BASIS data

[alexcraven]

Describe the bug

osp_fitInitialise variously mixes char and cell array data types for MRSCont.opts.fit.basisSetFile, causing it to fail when using a basis set is supplied in .BASIS format:

Brace indexing is not supported for variables of this type.

Error in osp_fitInitialise (line 345)
            basisSetFile{1} = MRSCont.opts.fit.basisSetFile{1};

To Reproduce
Steps to reproduce the behavior:

1. Create a new job for unedited sequence, LCModel method, and basis set in .BASIS format
2. Proceed to fit
3. Disappointment ensues.

Possible workaround

Convert MRSCont.opts.fit.basisSetFile to a cell array around line 340 of osp_fitInitialise

                if (~isa(MRSCont.opts.fit.basisSetFile,'cell'))
                    MRSCont.opts.fit.basisSetFile={MRSCont.opts.fit.basisSetFile}
                end 

The situation probably gets more complicated if using LCM BASIS-format basis sets for edited data (where multiple basis sets would be expected).

[HJZollner]

Quick question. How did you create the jobfile? From the GUI?

For edited data multiple basis set files are defined as cell anyway so that should work.

[alexcraven]

Yes, from the GUI.

I just tried the same procedure but with MEGA-edited data (so, interactive jobfile generator, sequence type MEGA)... "basis set file" only lets me add one BASIS file at a time, but "basis set folder" behaves correctly (I guess this is later expanded to a cell)