So the weekend resulted in no code being written, mostly ended up having to fix some stuff in the house I was behind on due to all the travel :-/ I did manage to get Windows reinstalled on the machine I was using to create binaries (it suffered a hard drive failure a month or two back - new, bigger hard drive too). I will have some time to actually work on this in the coming days though, apologies on the delay - I hadn't factored in spending so much time on real life stuff...
Marcus On Thu, Sep 4, 2014 at 9:31 PM, Marcus D. Hanwell <marcus.hanw...@kitware.com> wrote: > 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 ------------------------------------------------------------------------------ Want excitement? Manually upgrade your production database. When you want reliability, choose Perforce Perforce version control. Predictably reliable. http://pubads.g.doubleclick.net/gampad/clk?id=157508191&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
