Bob,
this is a very nice tool!
I still don't see the solution to the problem that Jonathan pointed out,
I still get D3d for his BF3.PDB with version 11.6.RC1, is there any other
version?
I know you are still debugging, so I thought it might be useful to report
what seems to me some discrepancies between the symmetry computed by jmol
and the one computed by Patchovskii's code. In some cases jmol is better!
Here's a list of the molecules in which jmol failed to identify the symmetry
point group.
It seems that it doesn't find some planes.
Name : patchovskii : jmol : link
Chlorine Dioxide : C<sub>2V</sub> : C2h
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=13
Hypochlorous Acid : C<sub>S</sub> : C1
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=34
Nitrite Ion : C<sub>2V</sub> : C2h
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=41
Nitrogen Dioxide : C<sub>2V</sub> : C2h
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=43
Nitrous Acid : C<sub>S</sub> : C1
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=46
Oxygen Difluoride : C<sub>2V</sub> : C2h
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=49
Sulfur Dioxide : C<sub>2V</sub> : C2h
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=57
Sulfur Trioxide : D<sub>3H</sub> : D3d
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=60
Aluminum Chloride : D<sub>3H</sub> : D3d
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=79
Aluminum Fluoride : D<sub>3H</sub> : D3d
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=80
Chlorine Oxide : C<sub>2V</sub> : C2h
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=92
Hyponitrous Acid : C<sub>S</sub> : C1
http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=98
Xavier
On Wed, Aug 6, 2008 at 2:28 PM, Jonathan Gutow <[EMAIL PROTECTED]> wrote:
> That seems to have fixed the problem. This is quite cool!
> Jonathan
> On Aug 6, 2008, at 1:06 PM, Bob Hanson wrote:
>
> > There we go.... I was checking only for planes perpendicular only
> > to C2
> > axes, not C3. Better?
> >
>
> Dr. Jonathan H. Gutow
> Chemistry Department [EMAIL PROTECTED]
> UW-Oshkosh Office:920-424-1326
> 800 Algoma Boulevard FAX:920-424-2042
> Oshkosh, WI 54901
> http://www.uwosh.edu/faculty_staff/gutow/
>
>
>
>
>
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's
> challenge
> Build the coolest Linux based applications with Moblin SDK & win great
> prizes
> Grand prize is a trip for two to an Open Source event anywhere in the world
> http://moblin-contest.org/redirect.php?banner_id=100&url=/
> _______________________________________________
> Jmol-developers mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-developers
>
>
--
Xavier Prat-Resina
Research Associate
Journal of Chemical Education and University of Wisconsin
209 N. Brooks St. Madison, WI 53715-1116
Tel: 608 8901702 // Fax: 608 2627145
e-mail: xavier ( ) chem.wisc.edu ; skype: xavierprat
http://x.prat.resina.googlepages.com
-------------------------------------------------------------------------
This SF.Net email is sponsored by the Moblin Your Move Developer's challenge
Build the coolest Linux based applications with Moblin SDK & win great prizes
Grand prize is a trip for two to an Open Source event anywhere in the world
http://moblin-contest.org/redirect.php?banner_id=100&url=/
_______________________________________________
Jmol-developers mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
