Dear all,

I'm writing data structures to contaim atomic co-ordinates from a PDB file, and am trying to keep an idea of structure whilst at the same time making the data very accessible for any LEVEL of structure, hence this:

foreach my $ref (keys %$data){
    if($data->{$ref}->type eq 'ATOM'){
        my $atom = $data->{$ref}->atom;
        $self->{'atoms'}{$ref}=$atom;
        $self->{'residues'}{$atom->chainId.$atom->resNumber}{$ref}=1;
        $self->{'chain'}{$atom->chainId}{$atom->chainId.$atom->resNumb
+er}{$ref}=1;
    }
    }

[download]

as you can see, the three levels are chain, residue and atom. The data itself is atomic, hence all $refs are to the atomic data. I added the residue and chain data structures, so i could step through the chains, or the residues as so desired. Im not copying the data, just the references.

my question is, can anyone see a better way of doing this?

Thanks
Sam Seaver

20030923 Edit by jeffa: Changed title from 'Data structures '

In reply to Optimizing PDB data structures by seaver

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