Pat, P.J. Carroll wrote:
>Bob, > It looks like your fix of the LATT instruction in SHELXL .res >files works - at least for the half-dozen cells I've played with. > > good > I'm trying to figure out how to select individual molecules : >how are the molecule nos. related to the symmetry operations? I need >to be able to designate the molecule that's located by a particular >sym op. For example, in space group P21/c, how would I know which >molecule is produced by sym op X, 1/2+y, 1/2-Z ? > > > select symop=1 select symop=2 etc. select symop=1 should be x,y,z every time. The operations generated by lattice terms are added last, so they should be higher numbers. You can use show symmetry to list the operators in order; select symop=n correlates with that list The molecule business might be valuable, but it might not, because it is the standard definition of molecule -- covalently bonded set of atoms -- not "crystallographic set of atoms" Bob >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
