[ghemical-devel] mopac status?

[Tommi Hassinen]

On Mon, 11 Aug 2003, Michael Banck wrote:

> Yeah, replying to myself again, I love it! :-/

At sunday evenings, there is a high risk for that...  :)

> I've got the updated patch at
> http://people.debian.org/~mbanck/libghemical.am.tar

Thanks, I'll look at it at some suitable moment.

Lately my time has gone mostly in force field parameter work and in the
bonobo business. I have not yet separated the "libmopac7" but now there is
a sourceforge project for that :

	http://sourceforge.net/projects/mopac7/

and the mopac source is at CVS there.

About the bonobo business then, the HEAD version of ghemical is
bonoboized, and mostly seems to work. The popup-menu works, the text log
window works (but is not scrolled properly), and the "project view" works
a lot better than in v1.00. The problem is, that the main window menu
items do not work yet, and there are no "short-cut" buttons for mouse
tools etc yet; you can change the mouse tool from popup-menu item
Settings/MouseTool but it's still quite unconvenient at the moment.

I'll improve the bonobo system in small steps, but in the meantime there
also is a branch BEFORE_BONOBO_BRANCH that uses the old gnome-1 based
system ; I'll keep both of the versions in usable state for some time (at
least until v2.00 I guess).

About force fields and parameters, now there should be 5 parameter files
that are needed : atomtypes.txt parameters1.txt -> parameters4.txt ; no
any other files.

Regards,

	Tommi