I have no idea. What are you trying to do?
For molecular formula you can now use (Jmol Script):
mf = {*}.element.all.pivot
print mf
{
"C" : 2
"Fe" : 15
}
And then put it together however you want to.
On Sun, Mar 27, 2016 at 9:30 PM, Otis Rothenberger <osrot...@icloud.com>
wrote:
> Bob,
>
> Before I get to my questions, I’ll note that I discovered that I could get
> the number of models directly from the java object approach - forget the
> previous emails on this subject. Now to the point of this email...
>
> I think I’m catching on, but I don’t fully get it. I see the ease of
> grabbing a single property, and I converted some of my code to do that. But
> consider the old and new way below. In both snippets, I’m getting the
> molecular formulas of a number of models in the window and calculating the
> mono-isotopic mass of each. The regex expressions are just getting the
> formulas into arithmetic format with symbols defined as numeric variables
> in the over all function. It’s just this snippet that concerns me in this
> email:
>
> OLD WAY
> var strMods =Jmol.evaluateVar(jmolApplet0,
> "getProperty('moleculeInfo.mf')").toString().split(",”);
> for (var i = 0; i < strMods.length; i++) {
> strMods[i] = strMods[i].replace(/([a-z])\s([0-9])/ig,
> '$1\*$2').replace(/([0-9])\s([a-z])/ig, '$1\+$2');
> echoStr += "" + roundnum(eval(strMods[i]), 4) + " | ";
> }
>
> NEW WAY
> var strMods =
> Jmol.getPropertyAsJavaObject(jmolApplet0,"moleculeInfo.mf"); var mf;
> for (var i = 0; i < strMods.size(); i++) {
> mf = strMods.get(i).replace(/([a-z])\s([0-9])/ig,
> '$1\*$2').replace(/([0-9])\s([a-z])/ig, '$1\+$2');
> echoStr += "" + roundnum(eval(mf), 4) + " | ";
> }
>
> Both work, but two questions:
>
> 1) Am I on the right track with the NEW WAY? It works, but could the code
> be cleaner?
> 2) One advantage of the NEW WAY is that this is a monstrosity in the OLD
> WAY:
>
> var strMods =Jmol.evaluateVar(jmolApplet0,
> "getProperty('moleculeInfo.mf')").toString().split(",”);
>
> The NEW WAY I have an object ready to go. Are there other advantages?
>
> Otis
>
> --
> Otis Rothenberger
> o...@chemagic.org
> http://chemagic.org
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department 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
------------------------------------------------------------------------------
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Intel Data Analytics Acceleration Library.
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