[ghemical-devel] molecular surface

[Tommi Hassinen]

On Tue, 24 Jun 2003, Geoff Hutchison wrote:

> On Monday, June 9, 2003, at 01:34  AM, Tommi Hassinen wrote:
>
> > Yep, the surface/plane classes are at plane.cpp and surface.cpp. These
> > classes do not have any "hard-coded" functions that they call to
> > calculate
> > the values.
>
> I've always wondered if we could hack that a bit to store information
> in the file format. That way you could display surfaces/cube data
> around the molecule and use Ghemical for a viewer for other program
> data. (Displaying MOs from other programs would be great too, but
> that's a different subject.)

Yes, it would be possible to make the planes/surfaces "persistent" objects
and store them into the file; just new sections like !Plane and !Surface
would be needed. And some planning how to read/write the objects from/into
files.

I also agree that displaying results from other programs is somewhat
different matter, and for that job it could even be reasonable to write an
another set of classes (for example the logic how to build the surface
from a set of points might be completely different).

Regards,

	Tommi