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
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.
On Wed, Sep 3, 2014 at 10:44 PM, Geoffrey Hutchison
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?