Per-atom vectors

Can anyone tell me how to get per-atom vectors read in and displayed from a ‘xyz+vec’ format like this:

Comment line
H 1.0 0.0 0.0 0.0 1.0 0.0
H -1.0 0.0 0.0 0.0 -1.0 0.0

where the last three numbers on each atom record are the Cartesian components of the desired vector? This should be possible, as Avogadro can already draw force vectors and dipole vectors on top of molecular structures. If this can’t be added to the executable, how can it be done using the API?


At the moment, it’s not supported - I saw your feature suggestion on the tracker.

I’ll see if I can slip something into the upcoming 1.3 release (e.g., if forces aren’t available, display other bits).

If you (or someone you know) is willing to do a tiny bit of coding, this won’t take long.

OK. I’m unfamiliar with the codebase but I might have a go. A ‘tiny bit of coding’ sounds reassuring, but time will tell. Let me know the details.

Sorry, just got back from a trip. The main bit would be extending the Open Babel XYZ support to read in the vectors. I’ll send you an e-mail.