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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Benefiting from Server Virtualization: Beyond Initial Workload
Consolidation -- Increasing the use of server virtualization is a top
priority.Virtualization can reduce costs, simplify management, and improve
application availability and disaster protection. Learn more about boosting
the value of server virtualization. http://p.sf.net/sfu/vmware-sfdev2dev
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