Well it'll be great if Miguel added some more comments on this I get some
ideas and clues about .cube and surfaces but thats about it, mostly the
links posted there give the information, but the code lacks
explanation, i
guess I'm a little rusty on Java (been like 3 years since I programmed on
it), anyways the code could be more helpful though, Anyway thanks I'm
closer
to figuring this out...Maybe using spartan to calculate orbitals would
be a
valid possibility then translate it into .cube, but you're right bob,
they're humongous files...
2006/5/22, Einar Coutin <[EMAIL PROTECTED]>:
> Yes I am in the developers list too.
> Thanks btw...
>
> 2006/5/19, Bob Hanson < [EMAIL PROTECTED]>:
>
> > Einar, look in
> >
> >
<http://svn.sourceforge.net/viewcvs.cgi/jmol/trunk/Jmol/src/org/jmol/adapter/smarter/CubeReader.java
> > >
> > and
> >
<http://svn.sourceforge.net/viewcvs.cgi/jmol/trunk/Jmol/src/org/jmol/viewer/Isosurface.java
> > >
> >
> > It's all explained there nicely by Miguel, and there are several
links
> > there.
> >
> > also see
> >
> > http://astronomy.swin.edu.au/~pbourke/dataformats/cube/
> > <http://astronomy.swin.edu.au/%7Epbourke/dataformats/cube/>
> > But I think there is wrong information there.
> > (coordinates are not in Angstroms even if atom number is positive)
> >
> > http://www.molpro.net/info/current//doc/manual/node401.html
> >
> > I'm just now working on this, too, by the way. Later this afternoon
> > I'll release modifications that allow reading of any of the orbitals
> > in a file, not just the first one.
> >
> > Are you on the Jmol-developers list? I'm replying to that list as
> > well.
> >
> > Bob
> >
> > Einar Coutin wrote:
> >
> > > Hi again.
> > > Can someone please tell me where is the isosurface information
> > located
> > > within the .cube files, i plan on building my own for use as
> > orbitals on
> > > other molecules as separate files.
> > >
> > > I checked some .cube files like ch3cl-density.cub.gz and
> > > o2h2_1_04.cube.gz ,
> > > all i see are 6 fields, frist in continuum and the following 5 with
> > a
> > > separatin row each 9 rows.
> > > Maybe a tutorial is in order, i'll be glad to contribute.
> > > Thank you
> > >
> >
> > --
> >
> > Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
> > Professor of Chemistry, St. Olaf College
> > 1520 St. Olaf Ave., Northfield, MN 55057
> > mailto:[EMAIL PROTECTED]
> > http://www.stolaf.edu/people/hansonr
> >
> > "Imagination is more important than knowledge." - Albert Einstein
> >
> >
> > -------------------------------------------------------
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> >
> >
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> >
>
>
