On Tue, August 29, 2006 4:47 am, Alan Hewat wrote: [snip] > But otherwise it would indeed be interesting to have a Jmol script to > apply symmetry operations ie:<br> > <b>Select (Basis);<br> > Symmetry (x, 1/2-y, 1/2+z)<br><br> > Select (Basis)</b> would mean select all atoms if it is a file that does > not contain symmetry operations (PDB, XYZ etc), but select only the atoms > whose coordinates are listed if it is a file that can contain symmetry > operations (CIF, ShelX etc) <br>
I like your suggestion Alan but there is the problem of having atoms in the CIF that are not part of a "connected" set unless a symmetry operation is done. I know this is rarer these days than it used to be but it still does happen. Rich PS I think it is better to send plain ascii text to email lists rather than html ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
