I see. I think your best bet is to stick to CIF files (although Jmol now
reads all the symmetry business in PDB files as well). In general:
1) lattice designations now just show up as additional symmetry
operators, so that's not an issue. "select symop=" should do the job.
2) atoms generated using load xxx.cif {i j k} translations might be able
to beselected if we had a decent way of describing them. When these
atoms are generated, i, j, and k are certainly known.
One problem is that two operations can populate a site, so there isn't a
1:1 mapping.
See what you can do with site/cell/molecule, etc.
Bob
Patrick J. Carroll wrote:
>Bob,
> This problem of selecting molecules in the unit cell is a general
>problem - I would like the user to be able to interactively build up the
>packing diagram (of any compound) based on, e.g., hydrogen bonding like I
>did using a big PDB file in :
>
> http://macxray.chem.upenn.edu/cells/99027cellFrame.html
>
>This can be done, as above, with a PDB file that includes all of the
>molecules that you will eventually want to display. But, of course, this
>requires that you figure out everything beforehand, write the PDB file and
>then write a script to (kind of) re-trace the process. I would like it to
>be more interactive.
>
> But you have given me some ideas to play with -- thanks.
>
>
>Pat Carroll
>Chem Dept
>U of Penn
>
>
>
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