Thanks, Dean.
Minor point: Generally I would recommend "display..." instead of "delete
not..." That gives you more flexibility.
Bob
On Sun, Jul 17, 2011 at 9:29 PM, Dean Johnston <[email protected]>wrote:
> Simon,
>
> Here's what I've used. It obviously only works for molecular systems and
> can be somewhat slow for very large molecules/unit cells. Bob can probably
> figure out a more efficient way to do this, but it works for me. In these
> examples I've deleted any molecules that I don't want to see - you may want
> to just hide/display molecules instead.
>
> (1) I think this is equivalent to what Bob had suggested before - similar
> to Mercury's "include atoms in molecules where *Any* atom fits".
>
> load xxx.cif {333 777 1}; delete not within(molecule, unitcell);
>
>
> (2) Or (more complicated) - I think this is similar to Mercury's "include
> atoms in molecules whose *Centroids* fit".
>
> load xxx.cif {333 777 1};
> delete not within(molecule, unitcell);
> n = getProperty("moleculeInfo").size;
> for (var i=1; i<=n; i++)
> {
> select molecule=i;
> if (({selected}.fx < -0.001) || ({selected}.fx > 1.001) ||
> ({selected}.fy < -0.001) || ({selected}.fy > 1.001) || ({selected}.fz <
> -0.001) || ({selected}.fz > 1.001))
> { hide (hidden || {selected}); }
> };
> delete hidden;
>
> Dean
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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