Hi Geoff, On Mon, Nov 30, 2009 at 5:51 PM, Geoffrey Hutchison <[email protected]> wrote: > I was taking some time to review new classes in the trunk and I wanted to ask > about the electronic transition data (i.e., for UV/Vis spectra or computed > excitation energies). Is there are reason you called the oscillator strengths > "forces", rather than "intensities"?
Honestly, I'm way over my head when it comes to those. I was asked to implement CD/UV and I just made it work :) If you or anyone else have suggests to rename things, let me know and I'll be glad to change them! I believe some output file I was dealing with called them forces, so I went with that. > Also, I think the SetData() method should have parameter names, or no one > will know what to do. I agree -- I just copied the OBVibrations class when I made this. It left them out, and I never went back to fix this. I'll update this tonight. Dave ------------------------------------------------------------------------------ Join us December 9, 2009 for the Red Hat Virtual Experience, a free event focused on virtualization and cloud computing. Attend in-depth sessions from your desk. Your couch. Anywhere. http://p.sf.net/sfu/redhat-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
