Writing an output file into pdb format in a simulation.

From: Ajith Rathnaweera Rajapaksha Mudalige (arajapak_at_purdue.edu)
Date: Thu May 31 2012 - 15:20:58 CDT

Hi All,

I am in need to write an output file in pdb format at the stage of simulation in progress.

In order to simply present my requirement I have invented the following trivial case.

I am running a simulation to open a pdb file and write another file using the data in the first pdb file exactly following the pdb format.

I have shown below my TCL script. This script work fine. But, when I look at the output I see 2 problems.
1) Records are not separated into lines
2) Each record is included within curly brackets

set file1 [open "output_from_targets.pdb" w]

set duplicate {}

set inStream [open ubq_protein_only_2.pdb r]

foreach line [split [read $inStream] \n] {
            set rec_name [string range $line 0 5]
        set atm_ID [string range $line 6 10]
        set atm_name [string range $line 12 15]
        set res_name [string range $line 17 19]
        set chain_ID [string range $line 21 21]
        set res_ID [string range $line 21 25]
        set x_coord [string range $line 30 37]
        set y_coord [string range $line 38 47]
        set z_coord [string range $line 46 53]
           set occupancy [string range $line 54 59]
        set beta [string range $line 60 65]
        set seg_name [string range $line 72 75]
        set Element [string range $line 76 77]
    if { ($beta == 1)} {
        lappend targets "[string trim $rec_name] [string trim $atm_ID] [string trim $atm_name] [string trim $res_name] [string trim $chain_ID] [string trim $res_ID] [string trim $x_coord] [string trim $y_coord] [string trim $z_coord] [string trim $occupancy] [string trim $beta] [string trim $seg_name] [string trim $Element]"

close $inStream

puts $file1 $duplicate

I appreciate any useful comment to rectify the problems I am having.

Thanks in advance.


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