VMD-L Mailing List

From: J. Rui Rodrigues (joaquim.rodrigues_at_estg.ipleiria.pt)
Date: Thu Mar 12 2009 - 07:01:30 CDT

Sorry for the typo:

$l frame $framels --> $l frame $frame

On Thu, 12 Mar 2009 11:16:17 +0000, J. Rui Rodrigues wrote
> Hi,
>
> You must update the selection inside the for loop:
>
> for {set frame 0} {$frame < $num_steps} {incr frame} {
> $l frame $framels
> set minmax [measure minmax $l]
> puts $outfile "$frame $minmax"
> }
>
> and delete your selection when you don't need it anymore (outside
> the for loop):
> $l delete
>
> Hope this helps,
> Rui Rodrigues
>
> On Thu, 12 Mar 2009 01:40:50 -0700, Christopher Hartshorn wrote
> > Hello all. I must apologize up front for my lack of knowledge of the
> > TCL scripting interface. But with that said, I can not for the life
> > of me figure out why my script is not working. The script:
> >
> > set l [atomselect top "resname DMPC" frame 0]
> > set minmax [measure minmax $l]
> > set num_steps [molinfo top get numframes]
> > set outfile [open minmaxDMPC.txt w]
> > for {set frame 0} {$frame < $num_steps} {incr frame} {puts $outfile
> > "[expr {$frame+1}] [lindex $minmax $frame]"}
> > close $outfile
> >
> > In this script, I am trying to spit out the minmax dimensions of a
> > given selection (the bilayer, in this case) of my simulation for each
> > frame of the trajectory and then have it written to a text file
> > (minmaxDMPC.txt). But all I get, no matter what combination I try, is
> > a text file with 1-->700 in the first column (there are 700 frames)
> > and the minmax for the first frame ONLY in the second column (e.g. one
> > set of 6 values in the 1st row of the 2nd column only). I know this
> > is a common question on this listserv, but even after looking at
> > example scripts and the questions/answers of the listserv I am still
> > just not getting it, I guess.
> >
> > Thank you up front for any help.
> >
> > Best,
> >
> > Chris
> > WSU
>
> --
> Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt) 

--
Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt)