#!/usr/bin/tclsh

#
# to match pdb sequence:

set match 0

if {$argc != 1} \
   {
    puts stderr "usage: bmrb2talos file.in > file.out"
    exit
   }

set inFile [lindex $argv 0]

set inFileID [open $inFile r]

set list "N HN HA HA1 HA2 HA3 CA CB C"

while { [eof $inFileID] == 0} \
   {
    gets $inFileID line
    set test [lindex $line 0]

    if {$test == "_Mol_residue_sequence"} \
       {
        gets $inFileID line
        set count 0
        set end 0
	set dlist ""
	
        while { $end == 0 } \
           {
            gets $inFileID line
	    
            set first [string trim [lindex $line 0] ]
            set seq_1 [string trim [string range $line 0 9] ]
            set seq_2 [string trim [string range $line 10 end] ]
	    	    
            if {$first != ";"} \
               {
                incr count

                lappend seqList $seq_1

                if {$seq_2 != ""} \
                   {
                    lappend seqList $seq_2
                   }

		append dlist "[string length [string trim $line]] "
               }
 
            if {$first == ";"} \
               {
                set end 1	
               }
           }
	   
        set last  [lindex $dlist [expr [llength $dlist] - 1]]
	
        set len   [expr ceil($last/10.0)]

        if {$len == 1} \
           {
            set string_no [expr $count*2 - 1]
           } \
        elseif {$len == 2} \
           {
            set string_no [expr $count*2]
           }

        set final	[expr ceil($string_no/5.0)]

        for {set i 0} {$i < $final} {incr i} \
            {
             set j [expr $i*5]
             set row [expr $j + 4]

             puts "DATA SEQUENCE [lrange $seqList $j $row]"
            }
        }

    if {$test == "_Chem_shift_ambiguity_code"} \
       {
        puts  ""
        puts  "VARS RESID RESNAME ATOMNAME SHIFT"
        puts  "FORMAT %4d %1s %4s %8.3f"
        puts  ""

        gets $inFileID line

        while {[gets $inFileID line] > 0} \
           {
            set resID [expr [lindex $line 1] + $match]
            set resType [lindex $line 2]
            set atName [lindex $line 3]
            if {$atName == "H"} {set atName HN}
            set shift [lindex $line 5]

            switch $resType \
               {
                "ALA" {set resType "A"}
                "ARG" {set resType "R"}
                "ASN" {set resType "N"}
                "ASP" {set resType "D"}
                "CYS" {set resType "C"}
                "GLN" {set resType "Q"}
                "GLU" {set resType "E"}
                "GLY" {set resType "G"}
                "HIS" {set resType "H"}
                "ILE" {set resType "I"}
                "LEU" {set resType "L"}
                "LYS" {set resType "K"}
                "MET" {set resType "M"}
                "PHE" {set resType "F"}
                "PRO" {set resType "P"}
                "SER" {set resType "S"}
                "THR" {set resType "T"}
                "TRP" {set resType "W"}
                "TYR" {set resType "Y"}
                "VAL" {set resType "V"}
               }
       
            if {[lsearch $list $atName] >= 0 && $shift != "-"} \
               {
                puts [format "%-3s %1s           %-3s               %-5s" $resID $resType $atName $shift]
               }
           }
       }
   }

exit