divInc increments so this will do a different applet (each in a
different div, thus divInc to increment which div it is in) when there
are multiple applets on the page.
that's
var modelName =
jmolEvaluate('getProperty("auxiliaryInfo.models[1].modelname")')
for the first model, [2] for the second model, etc.
this gives me:
Energy = Profile.1 HEAT OF FORMATION = -5.07597 KCAL = -21.23787 KJ kJ/
mol
How do I get just the number?
Oh, and as you thought, models[0] gives model 24 and models[1] gives
model 1 even though they are labeled 0 thru 23 in the auxiliaryInfo.
***********************************************
Jeff Hansen
Department of Chemistry and Biochemistry
DePauw University
602 S. College Ave.
Greencastle, IN 46135
[EMAIL PROTECTED]
***********************************************
On Oct 22, 2008, at 4:40 PM, Robert Hanson wrote:
// var Energy =
jmolEvaluate('getProperty("auxiliaryInfo.zeropoint")',divInc);
if "divInc" is "0", that should work. Works for me. What is divInc?
What is the name of your applet?
Please note the line that is commented out. That line doesn't
work. It returns an error message.
If I use a .xyz file also exported from Spartan it contains a HEAT
OF FORMATION. I've copied a portion of the auxiliaryInfo below to
show this. I can't figure out how to pull that data out. This is
the file format I would probably most like to use as I can output a
multiple model .xyz file from Spartan relatively easily.
'models' ... '0' ... 'modelName' => "Profile.1
HEAT OF FORMATION = -5.07597 KCAL = -21.23787 KJ"
Hmm. I don't know about that 0 there. In general, with xyz files,
you would have that information one per model, and [1] would be the
first one. [0] refers to the last model. '0' is really there, huh?
that's
var modelName =
jmolEvaluate('getProperty("auxiliaryInfo.models[1].modelname")')
for the first model, [2] for the second model, etc.
So I have two questions. First, how to get the heat of formation
number out. Second, how to tell the applet which model to get the
energy of.
***********************************************
Jeff Hansen
Department of Chemistry and Biochemistry
DePauw University
602 S. College Ave.
Greencastle, IN 46135
[EMAIL PROTECTED]
***********************************************
On Oct 20, 2008, at 2:06 PM, Robert Hanson wrote:
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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