pdb_chain-segid

#!/usr/bin/awk -f
#
# pdb_segid-to-chain script
#
# This script copies the CNS segid to the chainid
#
# Usage: see usage statement (type 'pdb_segid-to-chain' without arguments)
#
# Example:
# input lines:
# ATOM     32  CD1 LEU A   2      -6.002  10.544   9.006  1.00  0.00         
#  output lines:
# ATOM     32  CD1 LEU A   2      -6.002  10.544   9.006  1.00  0.00      A   
# 
# Remarks: 
#  - Only ATOM and HETATM records are affected.
#  - Only the first character of the segid can be stored in the chainid. 

BEGIN {
    if ( ARGC == 1 ) {
	print "Usage: pdb_chain-to-segid inputfile > outputfile"
	print "Action:"
	print "the chainID given in column 22 is copied to the segid in column 73"
	exit
    }
}

$1 == "ATOM" || $1 == "HETATM" {
    if (substr($0,73,1) == " "){segid=substr($0,22,1)}else{segid=substr($0,73,1)};
    if (substr($0,22,1) == " "){chain=substr($0,73,1)}else{chain=substr($0,22,1)};
    printf( "%s%s%s%s%s\n", substr($0,1,21),chain,substr($0,23,50),segid,substr($0,74) )
    next
}

{
    print $0
}