Re: [Jmol-users] Finding energy of different models in a file

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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
jh...@de...
***********************************************

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
> jh...@de...
> ***********************************************
>
>
> 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 <jh...@de...>  
>> 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
>> jh...@de...
>> ***********************************************
>>
>>
>>
>> -------------------------------------------------------------------------
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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
>> -------------------------------------------------------------------------
>> 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
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>> Jmol-users mailing list
>> Jmo...@li...
>> 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
> Jmo...@li...
> 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
> Jmo...@li...
> https://lists.sourceforge.net/lists/listinfo/jmol-users

Re: [Jmol-users] Finding energy of different models in a file

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Re: [Jmol-users] Finding energy of different models in a file