I just uploaded a fix -- should be good as SourceForge. And Nico just released a version, so please check that.
Xavier Prat-Resina wrote: > 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] > <mailto:[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] <mailto:[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=/ > <http://moblin-contest.org/redirect.php?banner_id=100&url=/> > _______________________________________________ > Jmol-developers mailing list > [email protected] > <mailto:[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 <http://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 > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------- 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
