On 02/16/2016 07:41 PM, Max Pinheiro Jr wrote:
> Dear all,
>
> I am trying to do a script for jmol that export the povray files using
> variable output names defined by some properties of a given molecular
> orbital. For example, I would like to get an output file named with the
> symmetry of the orbital. To do that, the latest lines of my jmol script is
> like this:
>
> x = getProperty("auxiliaryInfo.models[1].modata.mos")
>
> sym = x[21]["symmetry"]
>
> write POVRAY [email protected]
>
> I checked that the command echo return the correct value for my variable
> "sym" but the command write seems to does not recognize the variable such
> that the output name is "[email protected]".
>
> Please, does somebody know how to export a povray file using variables to
> define the output file name? What is the right command for that? It would
> be also very useful if I could export all information about symmetry and
> occupation of a given orbital for a txt file.
>
Max, if you build the complete filename before the 'write' command it
should work:
sym = x[21]["symmetry"];
filename = "Orb" + sym + ".pov";
write POVRAY @filename;
You can write the content of variables into files (for details see
documentation at
"http://chemapps.stolaf.edu/jmol/docs/?ver=14.4#writeinfo";), e.g.:
info = "Orbital info line 1...\nOrbital symmetry: " + sym;
filename = "Orb" + sym + ".txt";
write VAR info @filename;
Regards,
Rolf
--
Rolf Huehne
Postdoc
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