Nice!
No changes required, but realize that Jmol does all this by itself now.
load "filename.cif" {1 1 1}; restrict within(molecule,atomno=1) #get
one full unit cell; display only the first molecule
set axesUnitCell; axes on #display those axes
various other combinations of selecting molecules:
select molecule=1 #the first molecule
select water #(that water molecule)
water is now automatically defined in its PDB sense and also as
oxygen & connected(2, hydrogen), hydrogen & connected(oxygen &
connected(2, hydrogen))
so this works in all files.
etc.
Patrick J. Carroll wrote:
>I thought those of you who have been working on the unit cell capabilities
>of Jmol (and those I've bothered in the past for such capabilities!) might
>be interested to see some of the unit cell pages I've written. Take a look at:
>
> http://macxray.chem.upenn.edu/cells
>
>The last example is the most ambitious.
>
>These pages use Jmol 10.2. Will I need to make any changes in order to use
>version 11.0? The major advantage is the ability to label the unit cell axes!
>
>Keep up the great work!
>
>
>Patrick J. Carroll, Ph.D.
>Director, X-ray Facility
>Department of Chemistry
>University of Pennsylvania
>Philadelphia PA
>
>
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-------------------------------------------------------------------------
Using Tomcat but need to do more? Need to support web services, security?
Get stuff done quickly with pre-integrated technology to make your job easier
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http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
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