OK, this one surprised me. I guess I can see where it is coming from,
and I'm not certain there's an obvious solution since I can't tell if
it's even a bug, but here goes....
1) consider a set of several independent structures -- say,
http://fusion.stolaf.edu/chemistry/jmol/xtalx/?MINERAL=quartz
2) Now, there are 18 structures here. Pick an atom and let's see
what's near it:
select within(2.0, atomno=3)
Any guesses as to what we will see?
The answer is that just about all the atoms are selected, even atoms
4.0 Angstroms from atom #3. A bug!
Or is it? Indeed, the selected atoms ARE within 2.0 atoms of "some
atomno=3". Just not necessarily in the same molecule.
To do this the way one would expect, you would need to use something like:
select visible and within(2.0, atomno=3 and visible)
or perhaps
select */x and within(2.0, atomno=3 and */x)
where "x" is the model number.
So I guess my question is this:
Is this a "feature" or a "bug"? Should "within" restrict itself to a
given model, or is it interesting or important that one be able to
select "within" a distance across multiple model sets?
Bob
--
Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
mailto:[EMAIL PROTECTED]
http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
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