oops! Sure enough. I'll make this a high priority. P.J. Carroll wrote:
>When Jmol (version 11) reads SHELXL .res files, it apparently does >not correctly produce all of the symmetry operations. The center of >symmetry operation in centrosymmetric space groups is not in >operation. For example, in space group P21/c, the SHELXL file lists : > > LATT 1 > SYMM -X, .50+Y, .50-Z > >Thus, there should be four symmetry operations: > > X, Y, Z (this position is ALWAYS present!) > -X, -Y, -Z (this is produced by the LATT 1 >instruction - when LATT is > positive, a center of symmetry is present) > -X, .50+Y, .50-Z (from the SYMM line) > X, -.50-Y, -.50+Z (by the action of the >LATT 1 instruction) > >I think the action of the LATT 1 instruction is not being taken into account. > >Pat Carroll >Chem Dept >U of Penn > > > >------------------------------------------------------------------------- >Take Surveys. Earn Cash. Influence the Future of IT >Join SourceForge.net's Techsay panel and you'll get the chance to share your >opinions on IT & business topics through brief surveys -- and earn cash >http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
