On Mon, Nov 21, 2016 at 9:47 AM, Geoffrey Hutchison <[email protected]> wrote: >> is much nicer than how we did it before, and it seems like it would be >> simple to add to CJSON. > > I think it's a good idea to add selection to CJSON for a few reasons. One, > the concept of "named selections" was in Avo1 but never really used. For > example, an enhanced QM (or other) generator could allow you to mark a > particular selection as QM/MM or support automatic fragment calculations, etc. > > Also, the "run" scripts could mark selected atoms in CJSON, e.g., build a > carbon nanotube and then allow the user to move it.
I am totally sold on adding support for it in CJSON, I can see a number of use cases would clearly benefit. > >> I was going to look at adding a selection box next, and deletion of >> selected atoms. I also need to add undo/redo support, if anyone is >> interested in the half-working version I can share it on my fork of >> avogadrolibs, > > I'd be happy to help with some of this. > What I have has been on my fork since last night, should get back to some of it later, start cleaning up the branch and rounding out initial features. ------------------------------------------------------------------------------ _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
