At 15:39 26/02/2007, Alan Hewat <[EMAIL PROTECTED]> wrote:
>It would be very nice to be able to output
>a list of these bond-lengths, sorted according to central bonded sites.
At 16:47 06/03/2007, Bob Hanson <[EMAIL PROTECTED]> wrote:
>bondmodeOR = true
>theBonds = {_Si}.bonds.label("%2a1%-3i1 %2a2%-3i2 %6.3LENGTH")
>(another bond option is %ORDER)
Thanks Bob. This works fine, but it gives me all of the bonds, while I only
want the bonds around each unique atom ie Si1, Si2 etc. I can replace {_Si} by
{Si1} but that gives all the bonds around all the Si1 atoms. In the case of
silicates, I want it to return just the 4 Si-O bonds for each of the unique Si1
etc atoms. I can't see how I can be sure I have that simply by ordering the
bonds in a javascript array, and incidentally I couldn't find a description of
the %ORDER bond option.
(A javascript function to print) A concise list of bond distances for each
unique atom (ie not symmetry or cell transformed) would provide essential
information for all kinds of structures.
Alan.
_____________________________________________________________
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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