67
edits
Changes
From CCP4 wiki
Jump to navigationJump to searchSplit NMR-style multiple model pdb files into individual models (edit)
Revision as of 14:42, 14 December 2010
, 14:42, 14 December 2010no edit summary
This assumes that you have a correctly formatted pdb file that contains both MODEL and ENDMDL records. It gets split into individual pdb files names model_###.pdb.
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 |
grep -n 'MODEL\|ENDMDL' models.pdb |
awk '{if(NR%2) printf "sed -n %d,",$1+1; else printf "%dp > model_%03d.pdb\n", $1-1,NR/2;}' |
awk '{if(NR%2) printf "sed -n %d,",$1+1; else printf "%dp > model_%03d.pdb\n", $1-1,NR/2;}' |
bash -sf
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"}
}
