On 07/22/2011 03:50 PM, Daniel Carbajo wrote:
> Hello everybody,
> I am trying to do the following:
> I am labeling the C alpha atom of a protein residue including the
> temperature factor value this way with no problem:
> select @{"{" + res + ".ca}"}
> var catom = {selected}
> catom[1].label = "residue - %n_%c_%r - Bfactor: %b"
>
>
> But now I would like to do the same (label the C alpha), but instead of
> using the temperature factor of the C alpha, using the lowest temperature
> factor in any of the residue atoms; something like:
> select @{"{" + res + ".ca}"}
> var catom = {selected}
> select @{"{" + res + "}"}
> var residue = {selected}
> foreach atom in residue{
> take the temperature factor and include it in an array
> }
> sort the array
> take the first value of the array
> catom[1].label = "residue - %n_%c_%r - Bfactor: first value of the array"
>
> I feel like it should be so simple, but I just cannot get it with Jmol
> scripting... Thanks a lot.
You can get the minimum temperature value with this command (tested with
Jmol 12.0.43):
var x = {selected}.temperature.min
While testing the command I noticed that there is sometimes a deviation
between the temperature value written in the loaded PDB file and the
value reported by Jmol after single atom selection.
Example:
1DEH, chain A, residue 1, atom 6
PDB file: 60.30
Jmol : 60.29
I tested a few other atoms and sometimes there was a deviation and
sometimes not.
Regards,
Rolf
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