By the way, George, if you are going to do this in a loop, it is VERY much
more efficient to define variables as much as you can and not call
getProperty every time:
x = getProperty("auxiliaryInfo.models[1].modata.mos")
print x[21]["energy"]
print x[22]["energy"]
etc. Note that Jmol math needs to use the ["xxx"] convention outside of the
getProperty call, not x[21].energy. That's because we have all sorts of
[array].xxxx predefined.
Bob
On Sun, Feb 2, 2014 at 11:59 PM, Robert Hanson <[email protected]> wrote:
> models[] is an array that starts with 1:
>
> $ print getproperty("auxiliaryInfo.models[1].keys")
> name
> modelNumberDotted
> fileHeader
> modelNumber
> fileName
> dipole
> modelFileNumber
> moData
> modelName
> initialAtomCount
> energy
> Energy
> modelProperties
> initialBondCount
> EnergyString
> fileType
>
> $ print getproperty("auxiliaryInfo.models[1].modata.keys")
> mos
> energyUnits
> gaussians
> calculationType
> HOMO
> isNormalized
> shells
>
> $ print getproperty("auxiliaryInfo.models[1].modata.HOMO")
> 21
>
> $ print getproperty("auxiliaryInfo.models[1].modata.mos[21].keys")
> energy
> coefficients
>
> So I would use:
>
> $ print getproperty("auxiliaryInfo.models[1].modata.mos[21].energy")
> -0.33896405
> $ print getproperty("auxiliaryInfo.models[1].modata.mos[22].energy")
> 0.15117837
>
> Yup, that's HOMO and LUMO.
>
>
>
>
>
>
> On Fri, Jan 31, 2014 at 5:57 PM, Whitwell, George <[email protected]>wrote:
>
>> Hello,
>>
>>
>>
>> I'm using isosurface to display MOs and want to reproduce something like
>> the top left echoed info from the MO command. The Jmol docs note that
>> auxiliaryInfo.MO_ENERGY has the needed MO energy and I can see that it does
>> by running this:
>>
>>
>>
>> print getProperty("auxiliaryInfo.models[1.1].MO_ENERGY[0]") //
>> the [0] is irrelevant
>>
>>
>>
>> However, the output is not a single value. Rather, I get a dump of the
>> complete auxiliaryInfo data. Some of it looks like this:
>>
>>
>>
>> Energy : -111.22545
>> EnergyString : -111.2254488670
>> dipole : {-0.0 0.0 0.125613}
>> fileName : c:/compchem/co/co114.5.out
>> fileType : gamessus
>> initialAtomCount : 2
>> initialBondCount : 0
>> moData :
>> calculationType : 3-STOG RHF ENERGY
>> energyUnits : a.u.
>> gaussians :
>>
>> // values deleted for readability //
>>
>>
>> mos :
>> coefficients :
>> 4.2200004E-4
>> -0.008318
>> 0.0
>> 0.0
>> -0.0071509997
>> 0.994183
>> 0.027348999
>> 0.0
>> 0.0
>> -0.006559
>>
>> energy : -20.4158
>> symmetry : A
>>
>> How do I grab the "energy:" value for this and other MOs?
>>
>>
>>
>> Thanks,
>>
>> George
>>
>>
>> ------------------------------------------------------------------------------
>> WatchGuard Dimension instantly turns raw network data into actionable
>> security intelligence. It gives you real-time visual feedback on key
>> security issues and trends. Skip the complicated setup - simply import
>> a virtual appliance and go from zero to informed in seconds.
>>
>> http://pubads.g.doubleclick.net/gampad/clk?id=123612991&iu=/4140/ostg.clktrk
>> _______________________________________________
>> Jmol-users mailing list
>> [email protected]
>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>>
>>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> 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
>
>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
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
------------------------------------------------------------------------------
Managing the Performance of Cloud-Based Applications
Take advantage of what the Cloud has to offer - Avoid Common Pitfalls.
Read the Whitepaper.
http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
