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 o...@chemagic.org http://chemagic.org ------------------------------------------------------------------------------ Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San Francisco, CA to explore cutting-edge tech and listen to tech luminaries present their vision of the future. This family event has something for everyone, including kids. Get more information and register today. http://sdm.link/attshape _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users