I am doing the same: all atoms in the unique asymmetric unit - sans solvent
- are considered to be the atoms of "interest" on file loading (even though
in the background I am loading with the packed cell). I have a second
implementation of "orient" on the GUI that takes and utilizes the current
selection, should the user wish to focus on a different selection of
atoms....
-Tom
On Tue, Feb 16, 2010 at 1:20 PM, Rolf Huehne <[email protected]> wrote:
> [email protected] schrieb:
> > On Tue, 16 Feb 2010 12:04:32 -0800, Thomas Stout <[email protected]
> >
> > wrote:
> >> To follow up on my question from last week concerning
> > "auto-orientation",
> >> Rolf Huehne very graciously pointed me in the direction of a solution
> > that
> >> he had already crafted for JenaLib. He uses the dimensions of the
> > bounding
> >> box, selected for the atoms of interest, and arrays the longest two
> > vectors
> >> in the plane perpendicular to the viewing axis. This has the effect of
> >> making the majority of the molecule visible to the viewer.
> >>
> >
> > Tom,
> >
> > How do you select "the atoms of interest" absent any user input?
> >
> > Rich
> In our case (JenaLib/Jena3D) the atoms of interest are those atoms that
> are displayed in the static images and initially within Jena3D (Jmol).
> Not displayed are the (presumed) solvent atoms.
> If this would be integrated the user input would be the current selection.
>
> Regards,
> Rolf
>
>
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