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.
On 3/30/07, Alan Hewat <[EMAIL PROTECTED]> wrote:
> 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/
> _____________________________________________________________
>
>
> -------------------------------------------------------------------------
> Take Surveys. Earn Cash. Influence the Future of IT
> Join SourceForge.net's Techsay panel and you'll get the chance to share your
> opinions on IT & business topics through brief surveys-and earn cash
> http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
> _______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
-------------------------------------------------------------------------
Take Surveys. Earn Cash. Influence the Future of IT
Join SourceForge.net's Techsay panel and you'll get the chance to share your
opinions on IT & business topics through brief surveys-and earn cash
http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
