Ah, yes. That's right.
Well, easiest way is with split() and parseFloat() JavaScript:
var modelName =
parseFloat(jmolEvaluate('getProperty("auxiliaryInfo.models[1].modelname")').split("=")[2])
for kcal,
var modelName =
parseFloat(jmolEvaluate('getProperty("auxiliaryInfo.models[1].modelname")').split("=")[3])
for kJ.
On Wed, Oct 22, 2008 at 6:07 PM, Jeff Hansen <[EMAIL PROTECTED]> wrote:
> 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
>> -------------------------------------------------------------------------
>> This SF.Net email is sponsored by the Moblin Your Move Developer's
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>> Build the coolest Linux based applications with Moblin SDK & win great
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>> Grand prize is a trip for two to an Open Source event anywhere in the
>> world
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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
>
> 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
>
>
>
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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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Build the coolest Linux based applications with Moblin SDK & win great prizes
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