Dean,
Fun! Yes,
write VAR
is a great way to go. Signed applet or Jmol application will do that.
Bob
On Tue, Sep 23, 2008 at 12:48 PM, Dean Johnston <[EMAIL PROTECTED]>wrote:
> Dear All,
>
> I've been playing around with some of the "molecular math" features of
> Jmol - it's truly amazing how easy it is to analyze a large number of
> structures. My only difficulty has been getting the results out to a simple
> text file.
>
> At first I tried copying the text from the console - doesn't seem to work
> (at least on OS X).
>
> For simple scripts I was able to say:
> output = script("echo hello world"); write VAR output "output.txt";
>
> But this is cumbersome with longer scripts or with scripts that have quotes
> in them.
>
> The following seems to work (I just figured this out...):
> output = script("script \"myscript.spt\""); write VAR output "output.txt";
>
> Am I missing an easier (cleaner?) way to do this? I guess I'd like to be
> able to tell the script("...") command that what is in the quotes is a
> path to a file.
>
> Just FYI, here is a bit of what I'm doing with this (the file is the
> results of a search on the Cambridge Structure Database with about 100
> structures). The structures are all metal clusters and I'm calculating the
> average distance from the center of the cluster to each of the bridging
> ligands in the structure. Pretty cool...
>
> nModel = getProperty("modelInfo", "modelCount");
> for (x = 1; x <= nModel; x = x+1);
> name = getProperty("modelInfo", "models", @x, "name").trim("CSD_CIF");
> model @x;
> print "Model #" + x + ": " + name;
> bridging = (connected(3,{molybdenum}) && {model = @x});
> moly = ({molybdenum} && {model = @x});
> print "Bridging atoms: " + bridging.label("%e").join(" ");
> print "Bridging distance = " + bridging.distance(moly);
> print "";
> end for;
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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