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
------------------------------------------------------------------------------
AppSumo Presents a FREE Video for the SourceForge Community by Eric
Ries, the creator of the Lean Startup Methodology on "Lean Startup
Secrets Revealed." This video shows you how to validate your ideas,
optimize your ideas and identify your business strategy.
http://p.sf.net/sfu/appsumosfdev2dev
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
