in reply to How to select specific lines from a file
If you need to parse, write, change and manipulate PDB files you should probably make an effort and consider bioperl. This code is untested and positively wrong, (the docs of BIO::Structure are starting to bite me like a goliath tiger fish), but you can start playing with this..
use strict; use warnings; use Bio::Structure::IO; #use Data::Dumper; my $in = Bio::Structure::IO->new(-file => "myfile.pdb", -format => 'PDB'); while ( my $struc = $in->next_structure() ){ print "Structure: ", $struc->id; for my $model ($struc->get_models){ print "model: ", $model->id; for my $chain ($struc->get_chains) { if($chain->id eq "A"){ print "we have an A!"; foreach my $res ($struc->get_residues($chain)){ print "Yeah, Honestly, I don't know what I'm doing here"; foreach my $atom ($struc->get_atoms($res)){ print "This is the ATOM ",$atom->id;} } } last; } last; }}
mmmh, or maybe use Chemistry::File::PDB?
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