Re: [Jmol-users] Jmol-users Digest, getting data from Jmol

[Jeff H. <jh...@de...>]

I'm working with Spartan 04 .smol files.  I could use Spartan 06 files  
if necessary.

I'm making progress.  I'm able to use jmolGetPropertyAsArray and pull  
a value out of that.  I would like to show the contents of the entire  
array so I could see what is there and how it is organized, but I'm  
having trouble figuring out how to do that.


***********************************************
Jeff Hansen
Department of Chemistry and Biochemistry
DePauw University
602 S. College Ave.
Greencastle, IN 46135
jh...@de...
***********************************************


On Aug 26, 2008, at 12:41 PM, Robert Hanson wrote:

> The properties supported do depend upon the file type. What file  
> type are you working with? Generally you can check this by using
>
> getproperty auxiliaryinfo
>
> which is a general holder for all sorts of molecular info.
>
>
> Bob
>
>
> On Mon, Aug 25, 2008 at 7:50 AM, Jeff Hansen <jh...@de...>  
> wrote:
> Bob,
>
> I've been looking through the documentation and trying to figure  
> this out.  I'm not having much success.  I don't think I quite  
> understand the syntax for doing this.  I also don't understand what  
> properties are available and where to find them and which file  
> formats are supported.  I'm not finding the help I need in the  
> documentation or at least I'm not understanding well enough the help  
> that is there.  So lets say that I wanted to have a file with  
> several related models and find the energy of the molecule in each  
> model (actually that is what I want to do).  I'm not looking for the  
> code to do this, just another pointer in the right direction to move  
> me in the right direction.  Sorry if I'm too much of a bother.
>
> Robert Hanson
> Fri, 22 Aug 2008 07:22:24 -0700
>
> oh, yes! You can do all that. Check the Jmol wiki for lots of tips.  
> Commands
> include jmolEvaluate (my favorite), and jmolGetPropertyAsArray() or
> jmolGetPropertyAsString()
>
> ***********************************************
> 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
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
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> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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