Recal: fix an error when isopeaks=="none"

RECETOX / MFAssignR

The MFAssignR package was designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. A number of tools for internal mass recalibration, MF assignment, signal-to-noise evaluation, and unambiguous formula selections are provided.

GNU General Public License v3.0

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Recal: fix an error when isopeaks=="none" #57

Closed KristinaGomoryova closed 1 week ago

KristinaGomoryova commented 1 week ago

This PR fixes an error thrown when isopeaks == "None", by:

setting the default isopeaks = NA instead of isopeaks = "none"
ifelse statement on line 191 was changed to isopeaks <- if(any(is.na(isopeaks))) {data.frame(mass = 1, Abundance = 1, Tag = "X")} else {isopeaks}

Test and a test data accompanying the bug were added and original Recal test data rewritten as now we correctly get more rows.

Closes https://github.com/RECETOX/MFAssignR/issues/45