Sorry, that should read:
theBonds = {_Si and cell=555}.bonds.label("%2a1%-3i1 %2a2%-3i2 %6.3LENGTH")
Hmm. Tell me again exactly what you want -- in general. Is it the list
of bonds you would see in an ActaCryst article? I'm betting you want a
GENERAL list good for all compounds that are in a database so someone
can click a link an see that list nicely formatted. Am I close? But
define the problem exactly; I'm sure there is a way to do it.
Bob
On 4/10/07, Alan Hewat <[EMAIL PROTECTED]> wrote:
> Not exactly Bob. What I want is a list of the lengths of the 4 Si-O bonds
> that you have drawn in your example:
> http://www.stolaf.edu/academics/chemapps/jmol/docs/examples-11/new0.htm In
> this case the 4 oxygen atoms are all within the first unit cell, but in
> general, some of the bonded oxygen atoms may be in neighbouring cells - this
> is the case for the other symmetry related Si atoms in your example. I would
> like to be sure to get all of the bonded atoms, whether in the first unit
> cell or not.
> Alan.
> BTW, there is something wrong with the syntax "unitcell=555" below:
>
> At 06:32 10/04/2007, [EMAIL PROTECTED] wrote:
> >I'm not sure I know enough about crystallography to know exactly what
> >you are talking about, but I think you mean
> >
> >bondmodeOR = true
> >
> >theBonds = {_Si and not symmetry}.bonds.label("%2a1%-3i1 %2a2%-3i2
> >%6.3LENGTH")
> >
> >#This would give all the silicon atoms that are not products of symmetry
> >
> >theBonds = {_Si and unitcell=555}.bonds.label("%2a1%-3i1 %2a2%-3i2
> >%6.3LENGTH")
> >
> >#This would give all Si in the first unit cell
> >
> >theBonds = {_Si and symop=1}.bonds.label("%2a1%-3i1 %2a2%-3i2 %6.3LENGTH")
> >
> >#This would give all Si in the first symmetry site, but any displayed
> >unit cell.
>
> _____________________________________________________________
> Dr Alan Hewat, ILL Grenoble, FRANCE<[EMAIL PROTECTED]>fax+33.476.20.76.48
> +33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/
> _____________________________________________________________
>
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