Split NMR-style multiple model pdb files into individual models

Revision as of 14:42, 14 December 2010 by Pozharski (talk | contribs)

This assumes that you have a correctly formatted pdb file that contains both MODEL and ENDMDL records.


Bash/awk one-liner

This one-liner splits the file models.pdb into individual pdb files names model_###.pdb.

grep -n 'MODEL\|ENDMDL' models.pdb | cut -d: -f 1 | awk '{if(NR%2) printf "sed -n %d,",$1+1; else printf "%dp > model_%03d.pdb\n", $1-1,NR/2;}' | bash -sf

Perl script

$base='1g9e';open(IN,"<$base.pdb");@indata = <IN>;$i=0;

foreach $line(@indata) {

if($line =~ /^MODEL/) {++$i;$file="${base}_$i.pdb";open(OUT,">$file");next}

if($line =~ /^ENDMDL/) {next}

if($line =~ /^ATOM/ || $line =~ /^HETATM/) {print OUT "$line"}

}