ghutchis@discuss.avogadro.ccOne thing that came up in the survey results were users unsure of how to change bond lengths, angles, dihedrals to particular values.
I see that as a documentation problem (e.g., hey, you can already do that by changing values in the property tables) but also a discoverability problem.
I can think of a few ways to make it possible to edit particular values in the tools:
- allow entering specific values in the bond-centric manipulate tool (good idea, but how to edit specific angles or dihedrals)
- allow editing values using the measure tool
- both
The bond-centric manipulate tool already has code to change bonds, angles, etc. but it’s free-form. It seems like the best place to start, since it already has the right name.
- start a move and then type a value (like Blender) - useful but not discoverable
- add a panel to the tool options - but then which angle or dihedral?
The measure tool could easily add a tool panel, but how many people would think to use the “measure” tool to change a length?
Also, if you have two molecules and want to change the distance between them, what’s the most intuitive way to do that?
Thoughts? Ideas?
Thomas@discuss.avogadro.cc
Well, for now I’m going with that, since everything else is based on changing bond lengths.
So it’s fairly easy to move the two oxygen atoms relative to each other to a specific distance.
Thoughts? Suggestions? Complaints?
Is a manual setup of bond lengths and angles in addition to a readout a frequent / typical need in computational chemistry?
So far, I did not consider to miss such a dial next to the readout, especially because Avo2 updates the values if atoms are moved / groups swing around a bond with the mouse tool, etc.
I think there are two common uses:
In general, I’ve used other methods. But it came up a few times in the survey results and it seems other methods weren’t very discoverable. So I want to improve some task-based documentation as well as discoverability. (The z-matrix editor will probably also help.)
There’s probably a good way to have this in the manipulate tool (or a new tool). Several people have asked for ways to rotate a Cp ring around the axis.
Re the relative orientation of two sets of atoms:
hjklmight be a bit coarse,* because naturally it runs in increments. If this were to coarse (additional input by other users welcome), perhaps a) this could be complemented by dials of the three axes (similar to e.g., inkscape "rotate this selected shape by x degrees in in clock/anticlockwise direction), or b) right away with an input for the Eulerian rotation matrix. I think if not a), version b) could be “too much effort” for Avogadro2.* Of course not to be called
vim tool. There are timesvimis more suitable, and other times Emacs (e.g., orgmode) for different purposes.