Bob,
This is kind of esoteric, and I don’t know exactly when it broke. I was OK in
4.4.4_2015_03_25. It’s broken in the latest JSmol version. The JS below uses a
simple regular expression to convert a Jmol mf into a standard arithmetic
expression:
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');
alert(mf);
echoStr2 += "" + roundnum(eval(mf), 4) + " | ";
}
Using 2-butanone as an example, when I break the C2-C3 bond 4.4.4_2015_03_25
correctly reports the following at the alert:
H*3+C*2+O*1 and H*5+C*2
Note that the JS code reads the atomic symbols as actual masses. The current
version of JSmol reports:
H*4+C*2+O*1 and H*6+C*2
In other words hydrogen atoms for the 2 separate fragments are being
“corrected," but the 2 extra H's are not visible. Further, the script select
*;display selected shows 13 atoms selected (and visible) in both
4.4.4_2015_03_25 and the current version.
This all relates to mass spec study in the model kit. The bond is being broken
by set picking assignBond_0.
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.org
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