great. it's a long learning process. I just recently learned about
Array()....
On Thu, Oct 23, 2008 at 9:22 AM, Jeff Hansen <[EMAIL PROTECTED]> wrote:
> Thanks! I see now what I needed to do. Instead of making a string for the
> property I wanted I needed a string for the whole getProperty command. I
> didn't think of using the single quote around the double quote either. I
> guess I didn't know this would eliminate the need to use the backslash.
> Much easier. I'll remember both of those ideas in the future. Working
> great now.
>
> ***********************************************
> Jeff Hansen
> Department of Chemistry and Biochemistry
> DePauw University
> 602 S. College Ave.
> Greencastle, IN 46135
> [EMAIL PROTECTED]
> ***********************************************
>
>
> On Oct 23, 2008, at 9:18 AM, Robert Hanson wrote:
>
> Keep trying! More clear, I think:
>
> var jmolEval = 'getProperty("auxiliaryInfo.models[' + i + '].modelname")
> ';
>
>
> var Energy = parseFloat(jmolEvaluate(jmolEval,divInc).split("=")[2]);
>
>
>
> ????
>>
>> ***********************************************
>> Jeff Hansen
>> Department of Chemistry and Biochemistry
>> DePauw University
>> 602 S. College Ave.
>> Greencastle, IN 46135
>> [EMAIL PROTECTED]
>> ***********************************************
>>
>>
>> On Oct 22, 2008, at 7:18 PM, Robert Hanson wrote:
>>
>> 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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>>>> world
>>>>
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>>>>
>>>>
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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
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>>>
>>>
>>>
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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
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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
>>
>>
>>
>> -------------------------------------------------------------------------
>> 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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>> _______________________________________________
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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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> 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
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> 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
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