>
> // 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]
>> ***********************************************
>>
>>
>>
>> -------------------------------------------------------------------------
>> This SF.Net email is sponsored by the Moblin Your Move Developer's
>> challenge
>> Build the coolest Linux based applications with Moblin SDK & win great
>> prizes
>> Grand prize is a trip for two to an Open Source event anywhere in the
>> world
>> http://moblin-contest.org/redirect.php?banner_id=100&url=/
>> _______________________________________________
>> Jmol-users mailing list
>> Jmol-users@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>>
>
>
>
> --
> 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
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's
> challenge
> Build the coolest Linux based applications with Moblin SDK & win great
> prizes
> Grand prize is a trip for two to an Open Source event anywhere in the world
>
> http://moblin-contest.org/redirect.php?banner_id=100&url=/_______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
>
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's
> challenge
> Build the coolest Linux based applications with Moblin SDK & win great
> prizes
> Grand prize is a trip for two to an Open Source event anywhere in the world
> http://moblin-contest.org/redirect.php?banner_id=100&url=/
> _______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
--
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
-------------------------------------------------------------------------
This SF.Net email is sponsored by the Moblin Your Move Developer's challenge
Build the coolest Linux based applications with Moblin SDK & win great prizes
Grand prize is a trip for two to an Open Source event anywhere in the world
http://moblin-contest.org/redirect.php?banner_id=100&url=/
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
