Hi Geoff, Sorry, crazy travel schedule, so didn't get this finished as soon as I had hoped. I am working on some changes to make the conversion much simpler, and to alleviate the UI issue. As I said at the time - totally agree, and not pushing to keep the current UI. I think it was a necessary step as I fleshed it out, but hope to make this much smoother.
I think any of the edit functionality can convert to an editable molecule, they use implicitly shared arrays and so the copy cost is minimal with only the coordinates triggering a real copy when the forcefield kicks in. I would love to see what you are thinking for the auto-optimize, I just spent a few days at Daresbury Lab last week talking about some of these features (along with QMMM, how we might define regions, residues, etc). Let me see what I can get done on the weekend to make it clearer, and sketch out what I thought would work. Happy to iterate on this, and yes it is better to put more of these discussions on the mailing list. Measurement is a tool that I think we make work with edit and view molecules to be honest - so no need to switch at all. Marcus On Wed, Sep 3, 2014 at 10:44 PM, Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: > Hi Marcus, > > I wanted to follow-up about an off-list discussion with Avogadro v2. Between > v0.7, and the current git master (0.8?) there's now a clear UI division > between "edit" and "view" molecules. > > Can you outline some of the real reasons for this behind the scenes, > particularly on the UI side? I think this is currently a usability nightmare > and I'd like to make sure we can work past this or write up conversion code > that allows tools, extensions, etc. to convert back and forth. > > My big use-case concern is the Auto Optimize tool, which I'm trying to design > for Avogadro v2's very different architecture. For example, let's say a user > wants to set a measurement between two atoms (view). Then they switch to the > Auto Optimize tool (edit) and start pushing atoms around. > > In Avogadro v1, this wasn't a problem. The measurements would update while > the optimization occurred in a different thread. > > How can this work in Avogadro v2? > > Thanks, > -Geoff ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
