OK - something along those lines was what I was thinking - thanks for the
code example.
Dean
On Thu, Apr 21, 2011 at 12:15 PM, Robert Hanson <[email protected]> wrote:
> Dean,
>
> Well, it's just the product of all the symmetry operators. Get the
> collection of symmetry operators and multiply them until you get a complete
> set. I'll have to think about whether you can get all those as variables....
> Yes, I think you can. You would have to normalize them to stay within the
> unit cell.
>
> strsymops = getproperty("auxiliaryinfo.models[1].symmetryOperations")
> print strsymops.length
> op = []
>
> for (var i = 1; i < strsymops.length; i++) {
> op[i] = symop(i)
> print "" + strsymops[i] + "\n" + op[i]
> }
>
> op is then an array of the matrices, and you can multiply these at will.
>
> The problem you might have is whether there is a simple way to limit this
> to "within" the unit cell. For that, it's probably just as well to take a
> random point and keep operating on it, returning its unit cell coordinates
> each time. Anyway, since you can get the matrices for the space group
> operations, you should be able to get all combinations of them.
>
> Bob
>
> On Thu, Apr 21, 2011 at 10:45 AM, Dean Johnston <[email protected]>wrote:
>
>> Does anybody know if there is a relatively simple way to find all the
>> crystallographic symmetry elements within a unit cell using Jmol? For
>> example, if there is an inversion center at the origin, there may be several
>> other inversion centers generated by the space group symmetry. I can "see"
>> some of them by asking Jmol for the symmetry relationship(s) between two
>> atoms or two molecules. But I'm interested in generating a list of all the
>> inversion centers (or glide planes, etc.) within the cell. Thanks for any
>> insights.
>>
>> Dean
>>
>>
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>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
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