Re: [Jmol-users] auxiliaryInfo.MO_ENERGY syntax?

2014-02-02 Thread Robert Hanson
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

Re: [Jmol-users] auxiliaryInfo.MO_ENERGY syntax?

2014-02-02 Thread Robert Hanson
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("au

[Jmol-users] auxiliaryInfo.MO_ENERGY syntax?

2014-01-31 Thread Whitwell, George
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].M