There we go.... I was checking only for planes perpendicular only to C2 axes, not C3. Better?
$ load c3error.xyz $ show pointgroup # 4 atoms D3h nC3 1 2 D3h C3_1 (0.0, 0.0, -1.0) D3h nC2 3 1 D3h C2_1 (0.5000057, 0.86602217, 0.0) D3h C2_2 (0.5000057, -0.86602217, 0.0) D3h C2_3 (-1.0, 0.0, 0.0) D3h nS3 1 2 D3h S3_1 (0.0, 0.0, -1.0) D3h nCs 4 1 D3h Cs_1 (0.86602867, -0.4999943, 0.0) D3h Cs_2 (0.86602867, 0.4999943, 0.0) D3h Cs_3 (0.0, 1.0, 0.0) D3h Cs_4 (0.0, 0.0, -1.0) D3h type nType nUnique D3h E 1 1 D3h Ci 0 0 D3h Cs 4 4 D3h Cn 4 5 D3h Sn 1 2 D3h TOTAL 12 Jonathan Gutow wrote: >I was using 11.6.RC1. The download from your site behaves the same. >Here's the content of the simple .pdb file I was testing it on. > >-------------- >COMPND Borontriflouride.pdb >HETATM 1 B 0.0000 0.0000 0.0000 >HETATM 2 F 1.6300 0.0000 0.0000 >HETATM 3 F -0.8150 1.4116 0.0000 >HETATM 4 F -0.8150 -1.4116 0.0000 >CONECT 1 2 3 4 >CONECT 2 1 >CONECT 3 1 >CONECT 4 1 >END >------------------ >On Aug 6, 2008, at 11:45 AM, Bob Hanson wrote: > > > >>Try the very lastest version at >>http://chemapps.stolaf.edu/jmol/docs/examples-11 >> >>working for me.... >> >>Jonathan Gutow wrote: >> >> >> >>>Bob, >>> Calculate PointGroup is coming along nicely. However, it is >>>identifying trigonal planar structures with identical species at the >>>trigonal positions as D3d instead of D3h. It seems to be missing the >>>sigma(h) plane and two of the three C2 axes. >>> >>>Jonathan >>> >>> 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 >>>Jmol-developers@lists.sourceforge.net >>>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 >>Jmol-developers@lists.sourceforge.net >>https://lists.sourceforge.net/lists/listinfo/jmol-developers >> >> > > 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 >Jmol-developers@lists.sourceforge.net >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 Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
