Bob,
I have to spend more time on the docs page. I did not even know that we had a
way to generate a pivot table directly. Even though get property is not the
best way to access mf, I’m still curious, so I’ll rephrase my question still in
terms of mf:
Why is this:
var strMods = Jmol.getPropertyAsJavaObject(jmolApplet0,"moleculeInfo.mf");
better than this:
var strMods =Jmol.evaluateVar(jmolApplet0, "getProperty('moleculeInfo.mf')”)
I’ll admit it was fun converting all my get properties to get java objects, but
I’m not sure why I did it! It’s a little strange to be writing java expressions
on a javascript page. I think I am, however, slowly grasping what actually
happens during the java to javascript transition.
I only experienced one problem in these conversions. This javascript
expression: Math.max.apply( Math, w ), requires an array for w. When I get the
java object for “boundboxInfo.vector,” I needed to convert it to an actual
array. I did not know how to do that other than converting it to a string and
using the split on comma trick.
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On Mar 29, 2016, at 8:36 AM, Robert Hanson <hans...@stolaf.edu> wrote:
>
> 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
> <mailto: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 <mailto:o...@chemagic.org>
> http://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 <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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