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#!/usr/bin/perl
# This program takes input pdb file and averages the b-factor for each residue, then outputs this value.
# Usage: ./renumber.pl [input file name] > [output file name]
#open FILE, "input.pdb" or die $!;
open FILE, $ARGV[0] or die $!;
$averageBFactor = 0.0;
$numAtomsThisResidue = 0;
$oldResNum = "ZZZZ";
$currentResNum = "XXXX";
$renumberedResNum = $ARGV[1]-1;
while (<FILE>) {
if (substr($_,0,4) == "ATOM") {
$currentResNum = substr($_,22,5);
#print "currentResNum = >",$currentResNum,"<\n";
#print "oldResNum = >",$oldResNum,"<\n";
if ($currentResNum ne $oldResNum) {
if ($numAtomsThisResidue>0) {
#print "Sum of B-factors = $averageBFactor. Number of atoms this residue = $numAtomsThisResidue. Average B-factor this residue = ";
print ($averageBFactor/$numAtomsThisResidue),"\n";
print "\n";
}
$averageBFactor = 0.0;
$numAtomsThisResidue = 0;
$renumberedResNum++;
}
#print "current B-factor is : ",substr($_,60,6),"\n";
$averageBFactor += substr($_,60,6);
$numAtomsThisResidue ++;
$paddedRenumberedResNum= sprintf("%04d", $renumberedResNum);
#print "paddedRenumberedResNum = >",$paddedRenumberedResNum,"<\n";
substr($_,22,4) = $paddedRenumberedResNum;
substr($_,26,1) = " ";
#print $_;
$oldResNum = $currentResNum;
}
}
if ($numAtomsThisResidue>0) {
#print "Sum of B-factors = $averageBFactor. Number of atoms this residue = $numAtomsThisResidue. Average B-factor this residue = ";
print ($averageBFactor/$numAtomsThisResidue),"\n";
print "\n";
}
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