[Kalzium] kalzium

[Benoît Jacob]

Hi Marcus,

I upgraded again from svn, and was "blown away" as Americans say :) I think 
that chemistry teachers will be extremely pleased to see that they now have a 
great, usable tool to build simple molecule models. I think that with what 
you've done Kalzium will again be a highlight of KDE 4.1. The "2nd style" is 
also a great idea.

On Tuesday 20 May 2008 07:49:56 Marcus D. Hanwell wrote:
> > Before these changes, the 2nd light was disabled at Low and Medium
> > levels, and eyecandy was disabled at Low level.
>
> The second light should be getting disabled at low levels, eye candy I
> forgot to port to Avogadro.

It wasn't getting disabled at low levels, so I made this change (r810299). The 
diff looks to me like it could be applied to libavogadro itself: see attached 
file. What do you think?

> I want to maintain minimal differences so 
> that the transition to system Avogadro library is as easy as possible.
> Right now the changes are tiny - currently just the bond order saving
> signal needs adding to Avogadro.

Sure -- one more reason perhaps to commit my patch upstream?

>
> > Aside from a save button, I believe that a simple control for bond order
> > would be useful, as well as perhaps an option to turn on/off 'add
> > hydrogens'.
>
> I have added them - they were always on my list. Along with basic
> measurements of bond distances and angles (also added now).

all great.

> Do you know if there is extra time for adding docs or is that tied to
> the feature freeze too?

I have no idea, sorry.

A few misc ideas:

- currently, when one creates carbon atom without the "adjust H" option, there 
is no way to later automatically add H everywhere. Perhaps this could be done 
when the "adjust H" checkbox is ticked? Or is that better done as a separate 
button?

- in the Edit tab, the controls could use some alignment.

- for KDE 4.2 perhaps it makes more sense to move the "button bar" at the 
bottom of the molecule dialog to a proper toolbar at the top of that dialog.

Cheers,

Benoit

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