At 17:40 18/04/2007, Bob Wrote: >I saw the zeolite case as a nice opportunity to try a few new things.
The new features are indeed much better than what I previously used in ICSD to represent cavities eg see: http://icsd.ill.fr/icsd/cifdraw.php?&id[]=43790 But this brings us back to a question from last August about "deleting" atoms. Zeolites are often reported with their cavities full of other atoms (eg water). To draw the cavities correctly you need to be able to select (eg with the mouse) and hide/delete these junk atoms for the purpose of constructing the cavities. (Yes I know you can't actually delete them from the input file with Jmol; but you can already make them invisible or of zero radius, though that doesn't seem to be sufficient for the purpose of ignoring them for the construction of cavities). I have other problems with zeolites in that the technique for constructing coordination polyhedra from CIF files, which consists of including all the surrounding cells but making them invisible, takes a lot of time if the cell is large. I really don't need complete surrounding cells to construct coordination polyhedra, just the immediate surroundings would do, which should be faster for large structures. (Yes, I can get around this by dumping just the atoms of interest into a PDB or XYZ file, but that is ugly). Alan. BTW Christian, the new jmol drawings in your Zeolite Atlas look great. Congrats to you and Bob. _____________________________________________________________ Dr Alan Hewat, ILL Grenoble, FRANCE<[EMAIL PROTECTED]>fax+33.476.20.76.48 +33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/ _____________________________________________________________ ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
