Bio::Structure
Entry
Summary
Bio::Structure::Entry - Bioperl structure Object, describes the whole entry
Package variables
No package variables defined.
Included modules
Inherit
Synopsis
Description
This object stores a whole Bio::Structure entry. It can consist of one or
more models (Bio::Structure::Model), which in turn consist of one or more
chains (Bio::Structure::Chain). A chain is composed of residues
(Bio::Structure::Residue) and a residue consists of atoms (Bio::Structure::Atom)
If no specific model or chain is chosen, the first one is choosen.
Methods
Methods description
Title : new()
Usage : $struc = Bio::Structure::Entry->new(
-id => 'structure_id',
);
Function: Returns a new Bio::Structure::Entry object from basic
constructors. Probably most called from Bio::Structure::IO.
Returns : a new Bio::Structure::Model object |
Title : model
Function: Connects a (or a list of) Model objects to a Bio::Structure::Entry.
To add a Model (and keep the existing ones) use add_model()
It returns a list of Model objects.
Returns : list of Bio::Structure::Model objects
Args : One Model or a reference to an array of Model objects |
Title : add_model
Usage : $structure->add_model($model);
Function: Adds a (or a list of) Model objects to a Bio::Structure::Entry.
Returns :
Args : One Model or a reference to an array of Model objects |
Title : get_models
Usage : $structure->get_models($structure);
Function: general get method for models attached to an Entry
Returns : a list of models attached to this entry
Args : an Entry |
Title : id
Usage : $entry->id("identity");
Function: Gets/sets the ID
Returns :
Args : |
Title : chain
Usage : @chains = $structure->chain($chain);
Function: Connects a (or a list of) Chain objects to a Bio::Structure::Entry.
Returns : list of Bio::Structure::Residue objects
Args : One Residue or a reference to an array of Residue objects |
Title : add_chain
Usage : @chains = $structure->add_chain($add_chain);
Function: Adds a (or a list of) Chain objects to a Bio::Structure::Entry.
Returns :
Args : |
Title : get_chains
Usage : $entry->get_chains($model);
Function: general get method for chains attached to a Model
Returns : a list of chains attached to this model
Args : a Model |
Title : residue
Usage : @residues = $structure->residue($residue);
Function: Connects a (or a list of) Residue objects to a Bio::Structure::Entry.
Returns : list of Bio::Structure::Residue objects
Args : One Residue or a reference to an array of Residue objects |
Title : add_residue
Usage : @residues = $structure->add_residue($residue);
Function: Adds a (or a list of) Residue objects to a Bio::Structure::Entry.
Returns : list of Bio::Structure::Residue objects
Args : One Residue or a reference to an array of Residue objects |
Title : get_residues
Usage : $structure->get_residues($chain);
Function: general get method for residues attached to a Chain
Returns : a list of residues attached to this chain
Args : a chain |
Title : add_atom
Usage : @atoms = $structure->add_atom($residue,$atom);
Function: Adds a (or a list of) Atom objects to a Bio::Structure::Residue.
Returns : list of Bio::Structure::Atom objects
Args : a residue and an atom |
Title : get_atoms
Usage : $structure->get_atoms($residue);
Function: general get method for atoms attached to a Residue
Returns : a list of atoms attached to this residue
Args : a residue |
Title : conect
Usage : $structure->conect($source);
Function: get/set method for conect
Returns : a list of serial numbers for atoms connected to source
(together with $entry->get_atom_by_serial($model, $serial) this should be OK for now)
Args : the serial number for the source atom |
Title : get_all_conect_source
Usage : @sources = $structure->get_all_conect_source;
Function: get all the sources for the conect records
Returns : a list of serial numbers for atoms connected to source
(together with $entry->get_atom_by_serial($model, $serial) this should be OK for now)
Args :
Description : This is a bit of a kludge, but it's the best for now. Conect info might need
to go in a sepearte object |
Title : master
Usage : $structure->master($source);
Function: get/set method for master
Returns : the master line
Args : the master line for this entry |
Title : seqres
Usage : $seqobj = $structure->seqres("A");
Function: gets a sequence object containing the sequence from the SEQRES record.
if a chain-ID is given , the sequence for this chain is given, if none
is provided the first chain is choosen
Returns : a Bio::PrimarySeq
Args : the chain-ID of the chain you want the sequence from |
Title : get_atom_by_serial
Usage : $structure->get_atom_by_serial($module, $serial);
Function: get the Atom for a for get_atom_by_serial
Returns : the Atom object with this serial number in the model
Args : Model on which to work, serial number for atom
(if only a number is supplied, the first model is chosen) |
Title : parent
Usage : $structure->parent($residue);
Function: returns the parent of the argument
Returns : the parent of the argument
Args : a Bio::Structure object |
Title : annotation
Usage : $obj->annotation($seq_obj)
Function:
Example :
Returns : value of annotation
Args : newvalue (optional) |
Title : _remove_models
Usage :
Function: Removes the models attached to an Entry. Tells the models they
don't belong to this Entry any more
Returns :
Args : |
Title : _create_default_model
Usage :
Function: Creates a default Model for this Entry. Typical situation
in an X-ray structure where there is only one model
Returns :
Args : |
Title : _create_default_chain
Usage :
Function: Creates a default Chain for this Model. Typical situation
in an X-ray structure where there is only one chain
Returns :
Args : |
Title : _parent
Usage : This is an internal function only. It is used to have one
place that keeps track of which object has which other object
as parent. Thus allowing the underlying modules (Atom, Residue,...)
to have no knowledge about all this (and thus removing the possibility
of reference cycles).
This method hides the details of manipulating references to an anonymous
hash.
Function: To get/set an objects parent
Returns : a reference to the parent if it exist, undef otherwise. In the
current implementation each node should have a parent (except Entry).
Args : |
Title : _child
Usage : This is an internal function only. It is used to have one
place that keeps track of which object has which other object
as child. Thus allowing the underlying modules (Atom, Residue,...)
to have no knowledge about all this (and thus removing the possibility
to have no knowledge about all this (and thus removing the possibility
of reference cycles).
This method hides the details of manipulating references to an anonymous
hash.
Function: To get/set an object's child(ren)
Returns : a reference to an array of child(ren) if it exist, undef otherwise.
Args : |
Title : _remove_from_graph
Usage : This is an internal function only. It is used to remove from
the parent/child graph. We only remove the links from object to
his parent. Not the ones from object to its children.
Function: To remove an object from the parent/child graph
Returns :
Args : the object to be orphaned |
Methods code
sub new
{ my ($class, @args) = @_;
my $self = $class->SUPER::new(@args);
my($id, $model, $chain, $residue ) =
$self->_rearrange([qw(
ID
MODEL
CHAIN
RESIDUE
)],
@args);
$self->{'p_c'} = ();
tie %{ $self->{'p_c'} } , "Tie::RefHash";
$self->{'c_p'} = ();
tie %{ $self->{'c_p'} } , "Tie::RefHash";
$id && $self->id($id);
$self->{'model'} = [];
$model && $self->model($model);
if($chain) {
if ( ! defined($self->model) ) { $self->_create_default_model;
}
for my $m ($self->model) { $m->chain($chain);
}
}
$residue && $self->residue($residue);
my $ann = Bio::Annotation::Collection->new;
$self->annotation($ann);
return $self;} |
sub model
{ my ($self, $model) = @_;
if( defined $model) {
if( (ref($model) eq "ARRAY") ||
($model->isa('Bio::Structure::Model')) ) {
my @obj = $self->model;
if (@obj) {
for my $m (@obj) {
$self->_remove_from_graph($m);
$self->{'model'} = [];
}
}
$self->add_model($self,$model);
}
else {
$self->throw("Supplied a $model to model, we want a Bio::Structure::Model or a list of these\n");
}
}
$self->get_models($self);} |
sub add_model
{ my($self,$entry,$model) = @_;
if ( !defined $model && ref($entry) =~ /^Bio::Structure::Model/) {
$model = $entry;
$entry = $self;
}
if ( !defined($entry) || ref($entry) !~ /^Bio::Structure::Entry/) {
$self->throw("first argument to add_model needs to be a Bio::Structure::Entry object\n");
}
if (defined $model) {
if (ref($model) eq "ARRAY") {
for my $m ( @{$model} ) {
if( ! $m->isa('Bio::Structure::Model') ) {
$self->throw("$m is not a Model\n");
}
if ( $self->_parent($m) ) {
$self->throw("$m already assigned to a parent\n");
}
push @{$self->{'model'}}, $m;
}
}
elsif ( $model->isa('Bio::Structure::Model') ) {
if ( $self->_parent($model) ) { $self->throw("$model already assigned\n");
}
push @{$self->{'model'}}, $model;
}
else {
$self->throw("Supplied a $model to add_model, we want a Model or list of Models\n");
}
}
my $array_ref = $self->{'model'};
return $array_ref ? @{$array_ref} : (); } |
sub get_models
{ my ($self, $entry) = @_;
if ( !defined $entry) {
$entry = $self;
}
$self->add_model($entry); } |
sub id
{ my ($self, $value) = @_;
if (defined $value) {
$self->{'id'} = $value;
}
return $self->{'id'};} |
sub chain
{ my ($self, $chain) = @_;
if ( ! $self->model ) {
$self->_create_default_model;
}
my @models = $self->model;
my $first_model = $models[0];
if ( defined $chain) {
if( (ref($chain) eq "ARRAY") ||
($chain->isa('Bio::Structure::Chain')) ) {
my @obj = $self->get_chains($first_model);
if (@obj) {
for my $c (@obj) {
$self->_remove_from_graph($c);
}
}
$self->add_chain($first_model,$chain);
}
else {
$self->throw("Supplied a $chain to chain, we want a Bio::Structure::Chain or a list of these\n");
}
}
$self->get_chains($first_model);} |
sub add_chain
{ my($self, $model, $chain) = @_;
if (ref($model) !~ /^Bio::Structure::Model/) {
$self->throw("add_chain: first argument needs to be a Model object ($model)\n");
}
if (defined $chain) {
if (ref($chain) eq "ARRAY") {
for my $c ( @{$chain} ) {
if( ! $c->isa('Bio::Structure::Chain') ) {
$self->throw("$c is not a Chain\n");
}
if ( $self->_parent($c) ) {
$self->throw("$c already assigned to a parent\n");
}
$self->_parent($c, $model);
$self->_child($model, $c);
}
}
elsif ( $chain->isa('Bio::Structure::Chain') ) {
if ( $self->_parent($chain) ) { $self->throw("$chain already assigned to a parent\n");
}
$self->_parent($chain,$model);
$self->_child($model, $chain);
}
else {
$self->throw("Supplied a $chain to add_chain, we want a Chain or list of Chains\n");
}
}
my $array_ref = $self->_child($model);
return $array_ref ? @{$array_ref} : ();} |
sub get_chains
{ my ($self, $model) = @_;
if (! defined $model) {
$model = ($self->get_models)[0];
}
$self->add_chain($model);} |
sub residue
{ my ($self, $residue) = @_;
if ( ! $self->model ) {
my $m = $self->_create_default_model;
$self->add_model($self,$m);
}
my @models = $self->model;
my $first_model = $models[0];
if ( ! $self->get_chains($first_model) ) {
my $c = $self->_create_default_chain;
$self->add_chain($first_model, $c);
}
my @chains = $self->get_chains($first_model);
my $first_chain = $chains[0];
if( defined $residue) {
if( (ref($residue) eq "ARRAY") ||
($residue->isa('Bio::Structure::Residue')) ) {
my @obj = $self->get_residues($first_chain);
if (@obj) {
for my $r (@obj) {
$self->_remove_from_graph($r);
}
}
$self->add_residue($first_chain,$residue);
}
else {
$self->throw("Supplied a $residue to residue, we want a Bio::Structure::Residue or a list of these\n");
}
}
$self->get_residues($first_chain);} |
sub add_residue
{ my($self,$chain,$residue) = @_;
if (ref($chain) !~ /^Bio::Structure::Chain/) {
$self->throw("add_residue: first argument needs to be a Chain object\n");
}
if (defined $residue) {
if (ref($residue) eq "ARRAY") {
for my $r ( @{$residue} ) {
if( ! $r->isa('Bio::Structure::Residue') ) {
$self->throw("$r is not a Residue\n");
}
if ( $self->_parent($r) ) {
$self->throw("$r already belongs to a parent\n");
}
$self->_parent($r, $chain);
$self->_child($chain, $r);
my $str_ref = "$self";
$r->_grandparent($str_ref);
}
}
elsif ( $residue->isa('Bio::Structure::Residue') ) {
if ( $self->_parent($residue) ) {
$self->throw("$residue already belongs to a parent\n");
}
$self->_parent($residue, $chain);
$self->_child($chain, $residue);
my $str_ref = "$self";
$residue->_grandparent($str_ref);
}
else {
$self->throw("Supplied a $residue to add_residue, we want a Residue or list of Residues\n");
}
}
my $array_ref = $self->_child($chain);
return $array_ref ? @{$array_ref} : ();} |
sub get_residues
{ my ($self, $chain) = @_;
if ( !defined $chain) {
$self->throw("get_residues needs a Chain as argument");
}
$self->add_residue($chain);} |
sub add_atom
{ my($self,$residue,$atom) = @_;
if (ref($residue) !~ /^Bio::Structure::Residue/) {
$self->throw("add_atom: first argument needs to be a Residue object\n");
}
if (defined $atom) {
if (ref($atom) eq "ARRAY") {
for my $a ( @{$atom} ) {
if( ! $a->isa('Bio::Structure::Atom') ) {
$self->throw("$a is not an Atom\n");
}
if ( $self->_parent($a) ) {
$self->throw("$a already belongs to a parent\n");
}
$self->_parent($a, $residue);
$self->_child($residue, $a);
}
}
elsif ( ref($atom) =~ /^Bio::Structure::Atom/ ) {
if ( $self->_parent($atom) ) {
$self->throw("$atom already belongs to a parent\n");
}
$self->_parent($atom, $residue);
$self->_child($residue, $atom);
}
}
my $array_ref = $self->_child($residue);
return $array_ref ? @{$array_ref} : ();} |
sub get_atoms
{ my ($self, $residue) = @_;
if ( !defined $residue) {
$self->throw("get_atoms needs a Residue as argument");
}
$self->add_atom($residue);} |
sub conect
{ my ($self, $source, $serial, $type) = @_;
if ( !defined $source ) {
$self->throw("You need to supply at least a source to conect");
}
if ( defined $serial && defined $type ) {
if ( !exists(${$self->{'conect'}}{$source}) || ref(${$self->{'conect'}}{$source} !~ /^ARRAY/ ) ) {
${$self->{'conect'}}{$source} = [];
}
my $c = $serial . "_" . $type;
push @{ ${$self->{'conect'}}{$source} }, $c;
}
return @{ ${$self->{'conect'}}{$source} };} |
sub get_all_conect_source
{ my ($self) = shift;
my (@sources);
for my $source (sort {$a<=>$b} keys %{$self->{'conect'}}) {
push @sources, $source;
}
return @sources;} |
sub master
{ my ($self, $value) = @_;
if (defined $value) {
$self->{'master'} = $value;
}
return $self->{'master'};} |
sub seqres
{ my ($self, $chainid) = @_;
my $s_u = "x3 A1 x7 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3 x1 A3";
my (%seq_ch);
if ( !defined $chainid) {
my $m = ($self->get_models($self))[0];
my $c = ($self->get_chains($m))[0];
$chainid = $c->id;
}
my $seqres = ($self->annotation->get_Annotations("seqres"))[0];
my $seqres_string = $seqres->as_text;
$self->debug("seqres : $seqres_string\n");
$seqres_string =~ s/^Value: //;
my @l = unpack("A62" x (length($seqres_string)/62), $seqres_string); for my $line (@l) {
my ($chid, $seq) = unpack("x3 a1 x7 A51", $line);
if ($chid eq " ") {
$chid = "default";
}
$seq =~ s/(\w+)/\u\L$1/g; $seq =~ s/\s//g; $seq_ch{$chid} .= $seq;
$self->debug("seqres : $chid $seq_ch{$chid}\n");
}
if(! exists $seq_ch{$chainid} ) {
$self->warn("There is no SEQRES known for chainid\" $chainid\"");
return undef;
}
my $pseq = Bio::PrimarySeq->new(-alphabet => 'protein');
$pseq = Bio::SeqUtils->seq3in($pseq,$seq_ch{$chainid});
my $id = $self->id . "_" . $chainid;
$pseq->id($id);
return $pseq;} |
sub get_atom_by_serial
{ my ($self, $model, $serial) = @_;
if ($model =~ /^\d+$/ && !defined $serial) { $serial = $model;
my @m = $self->get_models($self);
$model = $m[0];
}
if ( !defined $model || ref($model) !~ /^Bio::Structure::Model/ ) {
$self->throw("Could not find (first) model\n");
}
if ( !defined $serial || ($serial !~ /^\d+$/) ) {
$self->throw("The serial number you provided looks fishy ($serial)\n");
}
for my $chain ($self->get_chains($model) ) {
for my $residue ($self->get_residues($chain) ) {
for my $atom ($self->get_atoms($residue) ) {
next unless ($atom->serial == $serial);
return $atom;
}
}
}} |
sub parent
{ my ($self, $obj) = @_;
if ( !defined $obj) {
$self->throw("parent: you need to supply an argument to get the parent from\n");
}
$self->_parent($obj);} |
sub DESTROY
{ my $self = shift;
%{ $self->{'p_c'} } = ();
%{ $self->{'c_p'} } = (); } |
sub annotation
{ my ($obj,$value) = @_;
if( defined $value) {
$obj->{'annotation'} = $value;
}
return $obj->{'annotation'};} |
sub _remove_models
{ my ($self) = shift;
; } |
sub _create_default_model
{ my ($self) = shift;
my $model = Bio::Structure::Model->new(-id => "default");
return $model; } |
sub _create_default_chain
{ my ($self) = shift;
my $chain = Bio::Structure::Chain->new(-id => "default");
return $chain; } |
sub _parent
{ no strict "refs";
my ($self, $key, $value) = @_;
if ( (!defined $key) || (ref($key) !~ /^Bio::/) ) {
$self->throw("First argument to _parent needs to be a reference to a Bio:: object ($key)\n");
}
if ( (defined $value) && (ref($value) !~ /^Bio::/) ) {
$self->throw("Second argument to _parent needs to be a reference to a Bio:: object\n");
}
if (defined $value) {
if (defined ( $self->{'c_p'}->{$key}) &&
exists ( $self->{'c_p'}->{$key})
) {
$self->throw("_parent: $key already has a parent ${$self->{'c_p'}}{$key}\n");
}
${$self->{'c_p'}}{$key} = $value;
}
return ${$self->{'c_p'}}{$key};} |
sub _child
{ my ($self, $key, $value) = @_;
if ( (!defined $key) || (ref($key) !~ /^Bio::/) ) {
$self->throw("First argument to _child needs to be a reference to a Bio:: object\n");
}
if ( (defined $value) && (ref($value) !~ /^Bio::/) ) {
$self->throw("Second argument to _child needs to be a reference to a Bio:: object\n");
}
if (defined $value) {
if ( !exists(${$self->{'p_c'}}{$key}) || ref(${$self->{'p_c'}}{$key}) !~ /^ARRAY/ ) {
${$self->{'p_c'}}{$key} = [];
}
push @{ ${$self->{'p_c'}}{$key} }, $value;
}
return ${$self->{'p_c'}}{$key};} |
sub _remove_from_graph
{ my ($self, $object) = @_;
if ( !defined($object) && ref($object) !~ /^Bio::/) {
$self->throw("_remove_from_graph needs a Bio object as argument");
}
if ( $self->_parent($object) ) {
my $dad = $self->_parent($object);
for my $k (0 .. $#{$self->_child($dad)}) {
if ($object eq ${$self->{'p_c'}{$dad}}[$k]) {
splice(@{$self->{'p_c'}{$dad}}, $k,1);
}
}
delete( $self->{'c_p'}{$object});
}} |
| _print_stats_pc | description | prev | next | Top |
sub _print_stats_pc
{ my ($self) =@_;
my $pc = scalar keys %{$self->{'p_c'}};
my $cp = scalar keys %{$self->{'c_p'}};
my $now_time = Time::HiRes::time();
$self->debug("pc stats: P_C $pc C_P $cp $now_time\n"); } |
General documentation
User feedback is an integral part of the evolution of this and other
Bioperl modules. Send your comments and suggestions preferably to one
of the Bioperl mailing lists. Your participation is much appreciated.
bioperl-l@bioperl.org - General discussion
http://bio.perl.org/MailList.html - About the mailing lists
Report bugs to the Bioperl bug tracking system to help us keep track
the bugs and their resolution. Bug reports can be submitted via email
or the web:
bioperl-bugs@bio.perl.org
http://bugzilla.bioperl.org/
The rest of the documentation details each of the object methods. Internal methods are usually preceded with a _