Re: [Jmol-developers] Internal Data Representation

[Bob H. <ha...@st...>]

Brian, why not just do it with a simple Jmol script:

measure ALL {*} {*}; show measurements




Brian Ramos wrote:

> Hi,
>
> (Since this is a different question, I figured I'd start a different 
> thread.)
>
> I'm trying to add a reporting feature that will calculate distances 
> between all pairs of atoms in each model of either an sdf or mol 
> file.  I've never really worked on a project this big so I'm having 
> trouble wrapping my head around jmol's internal representation of sets 
> of atoms for a given model.  In essence, how would I go about 
> iterating through each model in a file in such a way that I can 
> iterate through all the atoms in each model individually and get  the 
> atom info(xyz coords) for each atom? I am currently looking through 
> the source and am getting lost when it comes to modelsets vs. atoms 
> vs. models.  How exactly do I get atom info for a model that is not 
> currently being displayed?
>
> Thanks in advance,
> Brian
>
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-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


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