VMD-L Mailing List

From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Thu Aug 04 2016 - 18:20:19 CDT

In fact, you could make it go a lot faster if you combine the two lines
like this

set allWater [atomselect top "water"]
set uniqSegId [lsort -u $allSegId [$allWater get segid] ]

foreach segment $uniqSegId {
   ......
    do your stuff
   ......
}

On Thu, Aug 4, 2016 at 7:15 PM, Chitrak Gupta <chgupta_at_mix.wvu.edu> wrote:

> Hi Jose,
>
> I am guessing you could do something like this
>
> set allWater [atomselect top "water"]
> set allSegId [$allWater get segid]
> set uniqSegId [lsort -u $allSegId]
>
> foreach segment $uniqSegId {
> ......
> do your stuff
> ......
> }
>
>
> Hope this helps,
> Chitrak.
>
> On Thu, Aug 4, 2016 at 5:50 PM, José Gómez <jgomez_at_dlab.cl> wrote:
>
>> Hi everyone,
>> I need to get all the water's segid of a pdb file and write them in
>> different pdb file.
>> For example:
>>
>> set water [atomselect top "segid W8"]
>> $water writepdb waterW8.pdb
>>
>> In this case, my pdb file contains 8 different segid, so I could do it
>> with a tcl for bucle from 1 to 8, but the problem is what if I have more
>> than 8 segid? How can I count them in the same tcl script??? do I need to
>> get the position of "WX" (X= segid number) of the line (as a string line)?
>>
>> Hope you can help me!
>> Regards from Chile!
>>
>> --
>> *José Fernando Gómez Ponce*
>> *Ingeniero en Bioinformática.*
>>
>> *Computational Biology Lab (DLab)Fundación Ciencia para la Vida, *
>> *Santiago.*
>> *+569 66622520 <%2B569%2066622520>*
>>
>
>