Re: [Jmol-users] Jmol .jar vs JmolData.jar: help with getproperty

[Kubasik, M. <MKu...@fa...>]

Dear List,

I've spent more time with the excellent online help, and I think I've got
the atom selection figured out for my purposes.

Chagrined,

Matt

On 7/5/12 12:36 PM, "Kubasik, Matt" <MKu...@fa...> wrote:

>Dear list,
>
>I am seeking guidance on getproperty (and possibly correct atom
>expressions) within JmolData.jar.  Will
>x=getproperty(³atominfo[nnn].xxx²} work in JmolData.jar?
>
>I would like to use JmolData.jar to process Gaussian output files
>containing vibrational vectors of atoms in different vibrational modes.
>
>The following sequence works fine in Jmol.jar (invoked via terminal¹s
>command-line, e.g." java  -jar $Jmol -on  $freqfile  -s $script"), but it
>prints an empty string in JmolData.jar:
>
>framenumber=258
>frame @framenumber
>c_index=16
>cvibvector=getproperty("atomInfo["+c_index+"].vibVector")
>show cvibvector
>
>Is it that ³frame² does not work in JmolData.jar?  Do I need a rigorous
>atom expression (for the 16th atom of the 258th frame) for JmolData.jar?
>
>As a work-around, the following syntax for getproperty places the
>vibvector for EVERY 16th atom of EVERY frame in an array in JmolData.jar:
>
>c_index=16
>allcvibes=getproperty("atominfo.vibVector",{atomno=c_index})
>
>Is there a better way to specify a particular atom of a particular
>frame/model in JmolData.jar?
>
>Matt Kubasik
>Department of Chemistry and Biochemistry
>Fairfield University
>
>PS  Getproperty "modelinfo" seems to work equally well in either Jmol.jar
>or JmolData.jar.  E.g., the following works the same in both:
>freq=getproperty("modelinfo.models["+framenum+"].modelProperties.Frequency
>");
>
>
>Details:
>Jmol Version: 12.3.31  2012-06-16 00:04
>java.vendor: Apple Inc.
>java.version: 1.6.0_31
>os.name: Mac OS X
>Access: ALL
>memory: 11.3/85.0
>
>
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