VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue May 01 2012 - 07:28:05 CDT
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On Tue, May 1, 2012 at 6:55 AM, Ban Arn <ban.arn_at_gmail.com> wrote:
> Dear VMD users
>
> I got the script from the vmd mailing list for calculating helical content
> of the residues.
>
> set outfile [open protein_SS.txt w]
> set numframes [molinfo top get numframes]
> set sel [atomselect top "resid 56 to 83 and name CA"]
> set helcounts [list]
> foreach ind [$sel get index] {
> lappend helcounts 0
> }
> for {set i 0} {$i < $numframes} {incr i} {
> animate goto $i
> display update ui
> mol reanalyze top
> set structs [$sel get structure]
> for {set j 0} {$j < [llength $structs]} {incr j} {
> if {[lindex $structs $j] == "H"} {
> set helcounts [lreplace $helcounts $j $j [expr [lindex $helcounts
> $j] + 1] ]
> }
> }
> }
>
> The scripts runs however it doesn't gives the vmdoutput of list of frames &
> the residue helical content.
why should it? there is no "puts" command anywhere.
you cannot have output without writing.
> Kindly advice.
please spend some time learning basic Tcl.
axel.
> Many Thanks
> Balaji
>
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
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