Oh, right. You can't do that. The string must contain a simple expression
like atomInfo[3]:
print getProperty("atomInfo[" + ({_N}[7].atomIndex + 1) + "].x")
Sorry about the "+1" but that's because atomIndex is one of the very few
0-based properties.
On Fri, Jul 6, 2012 at 10:58 AM, Kubasik, Matt <[email protected]>wrote:
> Thanks, Bob.
>
> My problem is in combining atom expression syntax and the brackets in the
> getproperty command.
>
> Of the two below, the first is empty, and the second returns the correct
> value. What is wrong with the first?
>
> nx=getproperty("atomInfo[{(_N)[7]}].x")
> print nx
>
> nx=getproperty("atomInfo.x",{(_N)[7]})
> print nx
>
> Matt
>
> From: Robert Hanson <[email protected]<mailto:[email protected]>>
> Reply-To: <[email protected]<mailto:
> [email protected]>>
> Date: Fri, 6 Jul 2012 10:27:18 -0500
> To: <[email protected]<mailto:
> [email protected]>>
> Subject: Re: [Jmol-users] Jmol .jar vs JmolData.jar: help with getproperty
>
> Yes. The only thing JmolData does not have is a graphical interface.
>
>
> On Thu, Jul 5, 2012 at 11:01 AM, Kubasik, Matt <[email protected]
> <mailto:[email protected]>> wrote:
> Dear list,
>
> I am seeking guidance on getproperty (and possibly correct atom
> expressions) within JmolData.jar. Will x=getproperty(“atominfo[nnn].xxx”}
> 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 terminal’s
> 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
>
>
> try
>
> print
>
> instead of
>
> show
>
>
>
> Is it that “frame” 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<http://os.name>: Mac OS X
> Access: ALL
> memory: 11.3/85.0
>
>
>
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>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Chemistry Department
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
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> Live Security Virtual Conference Exclusive live event will cover all the
> ways today's security and threat landscape has changed and how IT managers
> can respond. Discussions will include endpoint security, mobile security
> and the latest in malware threats.
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> mailing list
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> Exclusive live event will cover all the ways today's security and
> threat landscape has changed and how IT managers can respond. Discussions
> will include endpoint security, mobile security and the latest in malware
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> _______________________________________________
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
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