VMD-L Mailing List

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Thu Jan 22 2015 - 06:11:42 CST

Nima,

 

Variables are not parsed within curly brackets:

 

set mysel [atomselect top {x>$x1 and x<$x2}] ; puts "number of atoms in the bin \[x1=$x1,x2=$x2\] is [$mysel num]";

 

try instead:

 

set mysel [atomselect top “x>$x1 and x<$x2”] ;

puts "number of atoms in the bin \[x1=$x1,x2=$x2\] is [$mysel num]";

 

And as a general rule, one command per line, your code is quite hard to read.

 

Norman Geist.

 

Von: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] Im Auftrag von Nima Nouri
Gesendet: Donnerstag, 22. Januar 2015 10:41
An: vmd-l_at_ks.uiuc.edu
Betreff: vmd-l: tcl script for averaging a parameter along length

 

Hi every body

 

I am currently trying to average a parameter along the length of the simulation cell in neighboring bins. the code I am using is as follows. Please note that the only parameter required for the script is the "stepx" which defines the bin width along the x direction. The problem is the first two atomselect commands works correctly and I get the maximum and minimum X values for each atom correctly but in the third atomselect command the returned proc always says that its has no atom inside. and also the third atomselect works correctly if I replace the variables inside it with numbers and use it inside the tk console separately. Please tell me what I am doing wrong?

 

set molid [molinfo top]

set my_numframes [molinfo top get numframes]

set stepx [expr 3.57/2.0]

set CSYMFRAMES {}

for {set i 0} {$i < $my_numframes} {incr i} {

    puts "Computing Frame $i";

    set CSYM {}; puts "creating the new CSYM List";

     set sel [atomselect top all]; puts "Selecting a total of [$sel num] Atoms";

     $sel frame $i

     set xmin [lindex [lsort -real -increasing [$sel get x]] 0]; puts "xmin = $xmin";

     set xmin [expr $xmin-($stepx/2.0)]; puts "Nxmin = $xmin";

        set x1 $xmin; puts "x1=$x1";

     set xmax [lindex [lsort -real -decreasing [$sel get x]] 0]; puts "xmax = $xmax";

     set xmax [expr $xmax+($stepx/2.0)]; puts "Nxmax = $xmax";

        for {set x2 [expr $xmin + $stepx]} {$x2 <= $xmax} {set x2 [expr $x2 + $stepx]} {

             puts "x2=$x2";

          set mysel [atomselect top {x>$x1 and x<$x2}] ; puts "number of atoms in the bin \[x1=$x1,x2=$x2\] is [$mysel num]";

          if {[$mysel num] != 0} {

              set y [expr {[::tcl::mathop::+ {*}[$mysel get user]] / [$mysel num]}]; puts "Average CSYM is $y";

              lappend CSYM {[expr ($x1+$x2)/2.0] $y}; puts 0;

          }

          set x1 $x2; puts "x1=$x1";

     }

     lappend $CSYMFRAMES $CSYM ; puts 0;

}

Best Regards

N.Nouri

 

Ph.D Student

Department of Mechanical Engineering

Isfahan University of Technology
Isfahan, Iran

 

gpiutmd.iut.ac.ir <http://gpiutmd.iut.ac.ir/>