| BioPerl documentation | Contained in the BioPerl distribution. |
Bio::Structure::Entry - Bioperl structure Object, describes the whole entry
#add synopsis here
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 chosen.
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.
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Please direct usage questions or support issues to the mailing list:
bioperl-l@bioperl.org
rather than to the module maintainer directly. Many experienced and reponsive experts will be able look at the problem and quickly address it. Please include a thorough description of the problem with code and data examples if at all possible.
Report bugs to the Bioperl bug tracking system to help us keep track the bugs and their resolution. Bug reports can be submitted via the web:
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Email kris.boulez@algonomics.com
The rest of the documentation details each of the object methods. Internal methods are usually preceded with a _
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 : The ID
Args :
Title : chain Usage : @chains = $structure->chain($chain); Function: Connects a Chain or a list of Chain objects to a Bio::Structure::Entry. Returns : List of Bio::Structure::Chain objects Args : A Chain or a reference to an array of Chain objects
Title : add_chain
Usage : @chains = $structure->add_chain($model,$chain);
Function: Adds one or more Chain objects to a Bio::Structure::Entry.
Returns : List of Chain objects associated with the Model
Args : A Model object and a Chain object or a reference to an array of
of Chain objects
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 = $structure->add_residue($chain,$residue);
Function: Adds one or more Residue objects to a Bio::Structure::Entry.
Returns : List of Bio::Structure::Residue objects
Args : A Chain object and a Residue object 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 : parent Usage : $structure->parent($residue); Function: Returns the parent of the argument Returns : The parent of the argument Args : A Bio::Structure object
Title : connect Usage : Function: Alias to conect() Returns : Args :
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 source, the serial number for the source Atom, and the type
Title : get_all_connect_source Usage : Function: Alias to get_all_conect_source() Returns : Args :
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 :
Notes : This is a bit of a kludge, but it is the best for now. Conect info might need
to go in a separate 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 chosen
Returns : A Bio::PrimarySeq
Args : The chain-ID of the chain you want the sequence from
Title : get_atom_by_serial Usage : $structure->get_atom_by_serial($model,$serial); Function: Get the 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 : 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 do not 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 the children of an object Returns : A reference to an array of child(ren) if they 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
| BioPerl documentation | Contained in the BioPerl distribution. |
# # bioperl module for Bio::Structure::Entry # # Please direct questions and support issues to <bioperl-l@bioperl.org> # # Cared for by Kris Boulez <kris.boulez@algonomics.com> # # Copyright Kris Boulez # # You may distribute this module under the same terms as perl itself # POD documentation - main docs before the code
# Let the code begin... package Bio::Structure::Entry; use strict; use Bio::Structure::Model; use Bio::Structure::Chain; use Bio::Annotation::Collection; use Tie::RefHash; use base qw(Bio::Root::Root Bio::Structure::StructureI);
sub new { my ($class, @args) = @_; my $self = $class->SUPER::new(@args); my($id, $model, $chain, $residue ) = $self->_rearrange([qw( ID MODEL CHAIN RESIDUE )], @args); # where to store parent->child relations (1 -> 1..n) # value to this hash will be an array ref # by using Tie::RefHash we can store references in this hash $self->{'p_c'} = (); tie %{ $self->{'p_c'} } , "Tie::RefHash"; # where to store child->parent relations (1 -> 1) $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) ) { # no model yet, create default one $self->_create_default_model; } for my $m ($self->model) { # add this chain on all models $m->chain($chain); } } $residue && $self->residue($residue); # taken from Bio::Seq (or should we just inherit Bio::Seq and override some methods) 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')) ) { # remove existing ones, tell they've become orphan my @obj = $self->model; if (@obj) { for my $m (@obj) { $self->_remove_from_graph($m); $self->{'model'} = []; } } # add the new ones $self->add_model($self,$model); } else { $self->throw("Supplied a $model to model, we want a Bio::Structure::Model or a list of these\n"); } } # give back list of models via general get method $self->get_models($self); }
sub add_model { my($self,$entry,$model) = @_; # if only one argument and it's a model, change evrything one place # this is for people calling $entry->add_model($model); if ( !defined $model && ref($entry) =~ /^Bio::Structure::Model/) { $model = $entry; $entry = $self; } # $self and $entry are the same here, but it's used for uniformicity if ( !defined($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") { # if the user passed in a reference to an 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; # create a stringified version of our ref # not used untill we get symbolic ref working #my $str_ref = "$self"; #$m->_grandparent($str_ref); } } elsif ( $model->isa('Bio::Structure::Model') ) { if ( $self->_parent($model) ) { # already assigned to a parent $self->throw("$model already assigned\n"); } push @{$self->{'model'}}, $model; # create a stringified version of our ref #my $str_ref = "$self"; #$model->_grandparent($str_ref); } 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) = @_; # self and entry can be the same if ( !defined $entry) { $entry = $self; } # pass through to add_model $self->add_model($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')) ) { # remove existing ones, tell they've become orphan my @obj = $self->get_chains($first_model); if (@obj) { for my $c (@obj) { $self->_remove_from_graph($c); } } # add the new ones $self->add_chain($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") { # if the user passed in a reference to an 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); # stringify $self ref #my $str_ref = "$self"; #$c->_grandparent($str_ref); } } elsif ( $chain->isa('Bio::Structure::Chain') ) { if ( $self->_parent($chain) ) { # already assigned to parent $self->throw("$chain already assigned to a parent\n"); } $self->_parent($chain,$model); $self->_child($model, $chain); # stringify $self ref #my $str_ref = "$self"; #$chain->_grandparent($str_ref); } 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]; } # pass through to add_chain $self->add_chain($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')) ) { # remove existing ones, tell they've become orphan my @obj = $self->get_residues($first_chain); if (@obj) { for my $r (@obj) { $self->_remove_from_graph($r); } } # add the new ones $self->add_residue($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") { # if the user passed in a reference to an 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); # stringify 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); # stringify 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"); } # pass through to add_residue $self->add_residue($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") { # if the user passed in a reference to an 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); # stringify #my $str_ref = "$self"; #$r->_grandparent($str_ref); } } #elsif ( $atom->isa('Bio::Structure::Atom') ) { elsif ( ref($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); # stringify #my $str_ref = "$self"; #$atom->_grandparent($str_ref); } } 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"); } # pass through to add_atom $self->add_atom($residue); }
sub connect { my $self = shift; return $self->conect(@_); }
sub conect { my ($self, $source, $serial, $type) = @_; if ( !defined $source ) { $self->throw("You need to supply at least a source to connect"); } if ( defined $serial && defined $type ) { if ( !exists(${$self->{'conect'}}{$source}) || ref(${$self->{'conect'}}{$source} !~ /^ARRAY/ ) ) { ${$self->{'conect'}}{$source} = []; } # we also need to store type, a conect object might be better my $c = $serial . "_" . $type; push @{ ${$self->{'conect'}}{$source} }, $c; } # Bug 1894 return () if ( !exists $self->{'conect'}{$source} || !defined $self->{'conect'}{$source} ); return @{ ${$self->{'conect'}}{$source} }; }
sub get_all_connect_source { my $self = shift; return get_all_conect_source(@_); }
sub get_all_conect_source { my ($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"); $seqres_string =~ s/^Value: //; # split into lines of 62 long my @l = unpack("A62" x (length($seqres_string)/62), $seqres_string); for my $line (@l) { # get out chain_id and sequence # we use a1, as A1 strips all spaces :( my ($chid, $seq) = unpack("x3 a1 x7 A51", $line); if ($chid eq " ") { $chid = "default"; } $seq =~ s/(\w+)/\u\L$1/g; # ALA -> Ala (for SeqUtils) $seq =~ s/\s//g; # strip all spaces $seq_ch{$chid} .= $seq; $self->debug("seqres : $chid $seq_ch{$chid}\n"); } # do we have a seqres for this chainid if(! exists $seq_ch{$chainid} ) { $self->warn("There is no SEQRES known for chainid \"$chainid\""); return; } # this will break for non-protein structures (about 10% for now) XXX KB 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) { # only serial given $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($residue) ) { # this could get expensive, do we cache ??? next unless ($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"); } # for now we pass on to _parent, untill we get the symbolic ref thing working. $self->_parent($obj); } sub DESTROY { my $self = shift; %{ $self->{'p_c'} } = (); %{ $self->{'c_p'} } = (); }
sub annotation { my ($obj,$value) = @_; if( defined $value) { $obj->{'annotation'} = $value; } return $obj->{'annotation'}; } # # from here on only private methods #
# sub _remove_models { my ($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 $chain; }
# manipulating the c_p hash sub _parent { no strict "refs"; my ($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"); } # no checking here for consistency of key and value, needs to happen in caller if (defined $value) { # is this value already in, shout 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'}}{$key}; }
# manipulating the p_c hash sub _child { my ($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"); } # no checking here for consistency of key and value, needs to happen in caller 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); # if we have a parent, remove me as being a child 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}); } } sub _print_stats_pc { # print stats about the parent/child hashes 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"); } 1;