Dear users list,
I'm trying to get MO energies and vibrational frequencies from a GAMESS output
file that I read into JSmol. Right now I use:
var x = Jmol.getPropertyAsArray(jmolApplet0,"auxiliaryInfo");
Then I iterate over every frame and look at x.models[i].moData.mos and
x.models[i].modelProperties.Frequency
But for a large file the getPropertyAsArray takes > 10 seconds and freezes
Firefox while it's loading. Reading the manual it seems that I can use
getProperty asynchronously, but I don't understand how to use it properly.
I set a message callback function to handle getProperty, but I'm not sure how
to actually read in the moData. It appears to be in arguments[1], but
everything I try is undefined. Here's an example of what I've tried.
Thanks,
Mark
var Info = {
width: 450,
height: 450,
debug: false,
color: "white",
addSelectionOptions: false,
serverURL: "http://chemapps.stolaf.edu/jmol/jsmol/php/jsmol.php";,
use: "HTML5",
j2sPath: "/jsmol/j2s",
readyFunction: jmol_isReady,
script: script,
loadStructCallback: "onJSmolLoad",
messageCallback: "processFrames",
disableInitialConsole: true
}
function processFrames()
{
for (i=0; i<arguments.length; i++)
{
console.log(arguments[i]) // I see the model data here, but I can't
figure out how to access it.
}
console.log ("I've tried a few things here");
console.log(arguments[1].auxiliaryInfo.models[1]);
console.log ("But nothing's worked");
}
Jmol.script(jmolApplet0,'getProperty auxiliaryInfo')
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