[ghemical-devel] Frozen Atoms

[Donald Ephraim Curtis]

> But in fact I have already added a simple support for "frozen atoms" ;
> it only applies to geometry optimization and molecular dynamics, but it
> should work for all "engine" classes since it is independent of them.
> 
> Please see the file src/atom.h around line 108 ; there is this definition:
> 
> #define ATOMFLAG_USER_LOCKED        (1 << 2)

sweet.

I've got some code in to allow for the locking and stuff, I'll post it
when i get it all done.  (check boxes in the atom list and eventually
some menu options).  I see you already added the "project" functionality
to freeze and unfreeze selected atoms, even though it looks like that
code freezes or locks ALL atoms.

my next question is:  have you thought about any support of "user
defined lengths" for bonds?

No worries, I'm plugging away here and there, we're just trying to get
everything back into the new ghemical from where we were at with all the
-gms stuff.  Once we get that done we'll be working on the Windows/Mac
ports again.  Unfortunately i think we'll still have to stick with
Cygwin, GTK has a windows port, and i know libghemical has a DLL version
but i'm guessing openbabel and the gnome dependancies won't port.  I
haven't done a lot of research yet, so don't quote me on anything.

Thanks for all the help.

-Donald