Right -- it depends upon the file type. I would use the one the originating
program reports.
On Mon, Oct 20, 2008 at 11:58 AM, Jeff Hansen <[EMAIL PROTECTED]> wrote:
> I've gotten myself to a point where I need a little help. What I
> would like to do is load a multiple model file into Jmol then pull out
> of the file the energy of each model. Here is the function I have so
> far:
>
> function getEnergy() {
> var _jmolText = document.getElementById('jmolText');
> var model = divInc + ".0";
> var Energy =
> jmolEvaluate('getProperty("auxiliaryInfo.zeropoint")',divInc);
> var text = "Energy = " + Energy + " kJ/mol\n";
> var node = document.createTextNode(text);
> _jmolText.appendChild(node);
> }
>
> I guess I have two questions. First, this function is getting the
> zero point energy, but when I look at all the auxiliary info there are
> other things that look like energy like E_KCAL or HEAT OF FORMATION.
> What is there depends on the file type. So I'm asking which of these
> do you think I should use? It is probably going to vary depending on
> file type because different filetypes have different one's of these.
> I'm sure I'm showing my ignorance here, but I don't really understand
> the differences between all of these. Second, the code above gets one
> value of the zeropoint energy. I need to get a different energy for
> each model in the file. My code says which Jmol applet to get it
> from, but how do I tell it which model of that file to get the energy
> of?
>
>
> ***********************************************
> Jeff Hansen
> Department of Chemistry and Biochemistry
> DePauw University
> 602 S. College Ave.
> Greencastle, IN 46135
> [EMAIL PROTECTED]
> ***********************************************
>
>
>
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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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