Feature Wishlist for a Spectra Dialog

Right now, Avogadro 2 doesn’t have a spectral dialog for vibrations, UV/Vis, NMR, etc.

I’d like some feedback to rank / categorize which features are most important for development:

For example…

Most Important

  • Apply shift (NMR) or scale (IR)
  • Gaussian / Lorentzian broadening
  • Export image
  • Export data as CSV

Nice to Have

  • Import experimental data
  • Label peaks
  • Editing font size / bold / etc.
  • Editing colors for background, axes, plots

Other things for the wishlist?

The issue for tracking this:

I’ll be working on this a bit over the next week or two, but IR spectra with blurring is ready:

The dialog needs some UI love to set various options, as well as buttons to save the graphic and plot data.

I’m also not sure why “cm-1” loses the minus sign. :frowning:

Okay, I got back a bit to that effort.

It’s not all hooked up, but a bunch of things will be ready soon…

There are definitely bugs remaining, but I’ll merge this soon. It tracks both the computed (broad) spectra and the stick spectra. I spent the most time testing IR spectra, but a bunch of the work for other spectra are implemented already.

What’s left?
saving graphics
exporting data
importing spectra
checking all the options including colors
setting tick separation (currently this is automatic, but it’s pretty chaotic)