Bob,
Thanks to you and the team, for your ongoing development of JSmol!
I think Mark’s initial approach was consistent with an orientation in the
bioinformatics world of “grab-everything-and-sort-later.” It makes sense to do
that…sometimes!
Best,
Matt
Matt's suggestion is excellent. Definitely the preferred method. Half way
through my reply I switched from
jmolApplet0._applet.viewer.ms.getAuxiliaryInfo(6)
to
jmolApplet0._applet.viewer.ms.am[6].auxiliaryInfo
Both work, but Matt's suggestion is better. Thank you, Matt!
On Sat, Oct 22,
Mark,
One other thing. You wrote that "when you load the model it prints all the
vibrational energies out”.
But here’s the thing…I think that, technically, the “names” of the models
containing vibrations are printed, i.e., what you would get from
x = getproperty("modelinfo.models.name”)
anks,
Mark
From: Kubasik, Matthew A. <mkuba...@fairfield.edu>
Sent: Saturday, October 22, 2016 8:51 AM
To: jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] Best way to access getproperty with JSmol
Dear Mark and Bob,
Perhaps getting a large quantity o
Dear Mark and Bob,
Perhaps getting a large quantity of “auxiliarydata” is slowing things down?
Maybe, Mark, you could drill down a bit to get the specific auxiliary data that
you want. So, for example, maybe instead of
var x = Jmol.getPropertyAsArray(jmolApplet0,"auxiliaryInfo");
You could
If you are interested in just getting one model's auxiliary info, you can
use _M
$ load c:/temp/t.gamess
7 models
46 molecular orbitals in model 1.2
17 molecular orbitals in model 1.7
$ frame 1.7
$ print _M.keys
Energy
EnergyString
dipole
fileName
fileType
initialAtomCount
initialBondCount
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
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