VMD-L Mailing List
From: Mehdi Bagherpour (mehdi.bpour_at_gmail.com)
Date: Thu Jun 11 2015 - 05:56:18 CDT
- Next message: Felipe Merino: "Re: problem with output format"
- Previous message: Axel Kohlmeyer: "Re: finding distance of atoms"
- Next in thread: Felipe Merino: "Re: problem with output format"
- Reply: Felipe Merino: "Re: problem with output format"
- Reply: karthik kumar: "Re: problem with output format"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
Dear vmd users,
I have written a code that compute distance between atoms (Thanks for
helping Dr.Axel Kohlmeyer for helping to write that).
I want to write output file like this:
First_atom_name second_atom_name distance
but when I run my script it gives:
*wrong # args: should be "set varName ?newValue?"*
my script is:
*set output [open "Distance.dat" w] *
*for {set x 0} {$x <= 10} {incr x} {*
*set sel1 [atomselect top "index $x"] *
*set sel2 [atomselect top "index 1"] *
*set nf [molinfo top get numframes] *
*set s1_name [$sel1 get name]*
*set s2_name [$sel2 get name]*
*for {set i 0} {$i < $nf} {incr i} { *
*$sel1 frame $i*
*$sel2 frame $i*
*set distance [veclength [vecsub [lindex [$sel1 get {x y z}] 0] [lindex
[$sel2 get {x y z}] 0] ]] *
*puts $output "$s1_name \t $s2_name \t $distance"*
*set *
*}*
*}*
*close $output*
I will be appreciate If you could help me to find the bug of my script.
- Next message: Felipe Merino: "Re: problem with output format"
- Previous message: Axel Kohlmeyer: "Re: finding distance of atoms"
- Next in thread: Felipe Merino: "Re: problem with output format"
- Reply: Felipe Merino: "Re: problem with output format"
- Reply: karthik kumar: "Re: problem with output format"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]