On 05/30/2016 06:58 PM, Angel Herráez wrote:
> Hello Eugene
>
>> I've found the answer really helpful but using magic word "jmolscript:"
>> as a second line one loose the possibility of multi models in a single
>> XYZ file feature which is very useful in analysis of phonon vibrations.
> I believe the 2nd line is meant for comments, that's why Jmol can accept
> scripts in there. I do not remember the spec for multimodel XYZ. There has
> to be a solution.
>
> It is indeed possible. For example, this file
> https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol-datafiles/animation
> s/Met_aq.movie.xyz
> has 33 models. In the second line, it has
> Energy = -800.7259803711
> When I edit that to be:
> Energy = -800.7259803711 jmolscript:select _S & */4;color orange;
> the sulphur atom in the 4th model changes its color as desired
>
Got it, the magic word after the comment on mode type.
>> And there is no possibility to create supercell with command
>>
>> load "" {2 2 2}
> Yes, load "" means reload the last file. So you cannot use it until a file
> has
> been loaded.
And there is no other possibility to construct supercell rather than
using "load" command?
The other option is to reload XYZ file ignoring script in the second
line, but I did not found such option in documentation.
>
>> Anyway I've found there is possible to run script with -s key.
> Good!
>
>
>> Running
>> JSmol in the browser does not seems acceptable also since I need main
>> menu to change distance units and other settings.
> But remember that everything that the top menu does is available with script
> commands.
> e.g. set measurementUnits nm
>
>
OK, I see. Thus the best solution is to write simple lightweight QT
browser application with JSmol and console in the same window while main
menu for the QT application would manage JSMol. That is sweet but I'm
not sure to have enough time for such work. May be some day.
Thank for all the help,
Eugene.
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