# This file was automatically generated by SWIG (http://www.swig.org). # Version 1.3.31 # # Don't modify this file, modify the SWIG interface instead. package Chemistry::OpenBabel; require Exporter; require DynaLoader; @ISA = qw(Exporter DynaLoader); package Chemistry::OpenBabelc; bootstrap Chemistry::OpenBabel; package Chemistry::OpenBabel; @EXPORT = qw( ); sub dl_load_flags { 0x01 } # ---------- BASE METHODS ------------- package Chemistry::OpenBabel; sub TIEHASH { my ($classname,$obj) = @_; return bless $obj, $classname; } sub CLEAR { } sub FIRSTKEY { } sub NEXTKEY { } sub FETCH { my ($self,$field) = @_; my $member_func = "swig_${field}_get"; $self->$member_func(); } sub STORE { my ($self,$field,$newval) = @_; my $member_func = "swig_${field}_set"; $self->$member_func($newval); } sub this { my $ptr = shift; return tied(%$ptr); } # ------- FUNCTION WRAPPERS -------- package Chemistry::OpenBabel; *toPairData = *Chemistry::OpenBabelc::toPairData; *toUnitCell = *Chemistry::OpenBabelc::toUnitCell; *OpenDatafile = *Chemistry::OpenBabelc::OpenDatafile; *DoubleMultiply = *Chemistry::OpenBabelc::DoubleMultiply; *DoubleAdd = *Chemistry::OpenBabelc::DoubleAdd; *DoubleModulus = *Chemistry::OpenBabelc::DoubleModulus; *__lshift__ = *Chemistry::OpenBabelc::__lshift__; *__add__ = *Chemistry::OpenBabelc::__add__; *__sub__ = *Chemistry::OpenBabelc::__sub__; *__div__ = *Chemistry::OpenBabelc::__div__; *__mul__ = *Chemistry::OpenBabelc::__mul__; *dot = *Chemistry::OpenBabelc::dot; *cross = *Chemistry::OpenBabelc::cross; *vectorAngle = *Chemistry::OpenBabelc::vectorAngle; *CalcTorsionAngle = *Chemistry::OpenBabelc::CalcTorsionAngle; *Point2Plane = *Chemistry::OpenBabelc::Point2Plane; *Point2PlaneAngle = *Chemistry::OpenBabelc::Point2PlaneAngle; *Trim = *Chemistry::OpenBabelc::Trim; *tokenize = *Chemistry::OpenBabelc::tokenize; *ThrowError = *Chemistry::OpenBabelc::ThrowError; *CartesianToInternal = *Chemistry::OpenBabelc::CartesianToInternal; *InternalToCartesian = *Chemistry::OpenBabelc::InternalToCartesian; *NewExtension = *Chemistry::OpenBabelc::NewExtension; *get_rmat = *Chemistry::OpenBabelc::get_rmat; *ob_make_rmat = *Chemistry::OpenBabelc::ob_make_rmat; *qtrfit = *Chemistry::OpenBabelc::qtrfit; *superimpose = *Chemistry::OpenBabelc::superimpose; *CompareRingSize = *Chemistry::OpenBabelc::CompareRingSize; *SmartsLexReplace = *Chemistry::OpenBabelc::SmartsLexReplace; ############# Class : Chemistry::OpenBabel::vectorInt ############## package Chemistry::OpenBabel::vectorInt; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorInt(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorInt_size; *empty = *Chemistry::OpenBabelc::vectorInt_empty; *clear = *Chemistry::OpenBabelc::vectorInt_clear; *push = *Chemistry::OpenBabelc::vectorInt_push; *pop = *Chemistry::OpenBabelc::vectorInt_pop; *get = *Chemistry::OpenBabelc::vectorInt_get; *set = *Chemistry::OpenBabelc::vectorInt_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorInt($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorUnsignedInt ############## package Chemistry::OpenBabel::vectorUnsignedInt; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorUnsignedInt(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorUnsignedInt_size; *empty = *Chemistry::OpenBabelc::vectorUnsignedInt_empty; *clear = *Chemistry::OpenBabelc::vectorUnsignedInt_clear; *push = *Chemistry::OpenBabelc::vectorUnsignedInt_push; *pop = *Chemistry::OpenBabelc::vectorUnsignedInt_pop; *get = *Chemistry::OpenBabelc::vectorUnsignedInt_get; *set = *Chemistry::OpenBabelc::vectorUnsignedInt_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorUnsignedInt($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vvInt ############## package Chemistry::OpenBabel::vvInt; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vvInt(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vvInt_size; *empty = *Chemistry::OpenBabelc::vvInt_empty; *clear = *Chemistry::OpenBabelc::vvInt_clear; *push = *Chemistry::OpenBabelc::vvInt_push; *pop = *Chemistry::OpenBabelc::vvInt_pop; *get = *Chemistry::OpenBabelc::vvInt_get; *set = *Chemistry::OpenBabelc::vvInt_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vvInt($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorDouble ############## package Chemistry::OpenBabel::vectorDouble; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorDouble(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorDouble_size; *empty = *Chemistry::OpenBabelc::vectorDouble_empty; *clear = *Chemistry::OpenBabelc::vectorDouble_clear; *push = *Chemistry::OpenBabelc::vectorDouble_push; *pop = *Chemistry::OpenBabelc::vectorDouble_pop; *get = *Chemistry::OpenBabelc::vectorDouble_get; *set = *Chemistry::OpenBabelc::vectorDouble_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorDouble($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorString ############## package Chemistry::OpenBabel::vectorString; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorString(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorString_size; *empty = *Chemistry::OpenBabelc::vectorString_empty; *clear = *Chemistry::OpenBabelc::vectorString_clear; *push = *Chemistry::OpenBabelc::vectorString_push; *pop = *Chemistry::OpenBabelc::vectorString_pop; *get = *Chemistry::OpenBabelc::vectorString_get; *set = *Chemistry::OpenBabelc::vectorString_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorString($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vVector3 ############## package Chemistry::OpenBabel::vVector3; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vVector3(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vVector3_size; *empty = *Chemistry::OpenBabelc::vVector3_empty; *clear = *Chemistry::OpenBabelc::vVector3_clear; *push = *Chemistry::OpenBabelc::vVector3_push; *pop = *Chemistry::OpenBabelc::vVector3_pop; *get = *Chemistry::OpenBabelc::vVector3_get; *set = *Chemistry::OpenBabelc::vVector3_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vVector3($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorMol ############## package Chemistry::OpenBabel::vectorMol; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorMol(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorMol_size; *empty = *Chemistry::OpenBabelc::vectorMol_empty; *clear = *Chemistry::OpenBabelc::vectorMol_clear; *push = *Chemistry::OpenBabelc::vectorMol_push; *pop = *Chemistry::OpenBabelc::vectorMol_pop; *get = *Chemistry::OpenBabelc::vectorMol_get; *set = *Chemistry::OpenBabelc::vectorMol_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorMol($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorBond ############## package Chemistry::OpenBabel::vectorBond; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorBond(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorBond_size; *empty = *Chemistry::OpenBabelc::vectorBond_empty; *clear = *Chemistry::OpenBabelc::vectorBond_clear; *push = *Chemistry::OpenBabelc::vectorBond_push; *pop = *Chemistry::OpenBabelc::vectorBond_pop; *get = *Chemistry::OpenBabelc::vectorBond_get; *set = *Chemistry::OpenBabelc::vectorBond_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorBond($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorResidue ############## package Chemistry::OpenBabel::vectorResidue; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorResidue(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorResidue_size; *empty = *Chemistry::OpenBabelc::vectorResidue_empty; *clear = *Chemistry::OpenBabelc::vectorResidue_clear; *push = *Chemistry::OpenBabelc::vectorResidue_push; *pop = *Chemistry::OpenBabelc::vectorResidue_pop; *get = *Chemistry::OpenBabelc::vectorResidue_get; *set = *Chemistry::OpenBabelc::vectorResidue_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorResidue($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorRing ############## package Chemistry::OpenBabel::vectorRing; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorRing(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorRing_size; *empty = *Chemistry::OpenBabelc::vectorRing_empty; *clear = *Chemistry::OpenBabelc::vectorRing_clear; *push = *Chemistry::OpenBabelc::vectorRing_push; *pop = *Chemistry::OpenBabelc::vectorRing_pop; *get = *Chemistry::OpenBabelc::vectorRing_get; *set = *Chemistry::OpenBabelc::vectorRing_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorRing($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorpRing ############## package Chemistry::OpenBabel::vectorpRing; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorpRing(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorpRing_size; *empty = *Chemistry::OpenBabelc::vectorpRing_empty; *clear = *Chemistry::OpenBabelc::vectorpRing_clear; *push = *Chemistry::OpenBabelc::vectorpRing_push; *pop = *Chemistry::OpenBabelc::vectorpRing_pop; *get = *Chemistry::OpenBabelc::vectorpRing_get; *set = *Chemistry::OpenBabelc::vectorpRing_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorpRing($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vectorData ############## package Chemistry::OpenBabel::vectorData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vectorData(@_); bless $self, $pkg if defined($self); } *size = *Chemistry::OpenBabelc::vectorData_size; *empty = *Chemistry::OpenBabelc::vectorData_empty; *clear = *Chemistry::OpenBabelc::vectorData_clear; *push = *Chemistry::OpenBabelc::vectorData_push; *pop = *Chemistry::OpenBabelc::vectorData_pop; *get = *Chemistry::OpenBabelc::vectorData_get; *set = *Chemistry::OpenBabelc::vectorData_set; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vectorData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBGlobalDataBase ############## package Chemistry::OpenBabel::OBGlobalDataBase; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBGlobalDataBase(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBGlobalDataBase($self); delete $OWNER{$self}; } } *Init = *Chemistry::OpenBabelc::OBGlobalDataBase_Init; *GetSize = *Chemistry::OpenBabelc::OBGlobalDataBase_GetSize; *SetReadDirectory = *Chemistry::OpenBabelc::OBGlobalDataBase_SetReadDirectory; *SetEnvironmentVariable = *Chemistry::OpenBabelc::OBGlobalDataBase_SetEnvironmentVariable; *ParseLine = *Chemistry::OpenBabelc::OBGlobalDataBase_ParseLine; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBElement ############## package Chemistry::OpenBabel::OBElement; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBElement(@_); bless $self, $pkg if defined($self); } *GetAtomicNum = *Chemistry::OpenBabelc::OBElement_GetAtomicNum; *GetSymbol = *Chemistry::OpenBabelc::OBElement_GetSymbol; *GetCovalentRad = *Chemistry::OpenBabelc::OBElement_GetCovalentRad; *GetVdwRad = *Chemistry::OpenBabelc::OBElement_GetVdwRad; *GetMass = *Chemistry::OpenBabelc::OBElement_GetMass; *GetMaxBonds = *Chemistry::OpenBabelc::OBElement_GetMaxBonds; *GetElectroNeg = *Chemistry::OpenBabelc::OBElement_GetElectroNeg; *GetIonization = *Chemistry::OpenBabelc::OBElement_GetIonization; *GetElectronAffinity = *Chemistry::OpenBabelc::OBElement_GetElectronAffinity; *GetName = *Chemistry::OpenBabelc::OBElement_GetName; *GetRed = *Chemistry::OpenBabelc::OBElement_GetRed; *GetGreen = *Chemistry::OpenBabelc::OBElement_GetGreen; *GetBlue = *Chemistry::OpenBabelc::OBElement_GetBlue; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBElement($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBElementTable ############## package Chemistry::OpenBabel::OBElementTable; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGlobalDataBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBElementTable(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBElementTable($self); delete $OWNER{$self}; } } *ParseLine = *Chemistry::OpenBabelc::OBElementTable_ParseLine; *GetNumberOfElements = *Chemistry::OpenBabelc::OBElementTable_GetNumberOfElements; *GetSize = *Chemistry::OpenBabelc::OBElementTable_GetSize; *GetAtomicNum = *Chemistry::OpenBabelc::OBElementTable_GetAtomicNum; *GetSymbol = *Chemistry::OpenBabelc::OBElementTable_GetSymbol; *GetVdwRad = *Chemistry::OpenBabelc::OBElementTable_GetVdwRad; *GetCovalentRad = *Chemistry::OpenBabelc::OBElementTable_GetCovalentRad; *GetMass = *Chemistry::OpenBabelc::OBElementTable_GetMass; *CorrectedBondRad = *Chemistry::OpenBabelc::OBElementTable_CorrectedBondRad; *CorrectedVdwRad = *Chemistry::OpenBabelc::OBElementTable_CorrectedVdwRad; *GetMaxBonds = *Chemistry::OpenBabelc::OBElementTable_GetMaxBonds; *GetElectroNeg = *Chemistry::OpenBabelc::OBElementTable_GetElectroNeg; *GetIonization = *Chemistry::OpenBabelc::OBElementTable_GetIonization; *GetElectronAffinity = *Chemistry::OpenBabelc::OBElementTable_GetElectronAffinity; *GetRGB = *Chemistry::OpenBabelc::OBElementTable_GetRGB; *GetName = *Chemistry::OpenBabelc::OBElementTable_GetName; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBIsotopeTable ############## package Chemistry::OpenBabel::OBIsotopeTable; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGlobalDataBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBIsotopeTable(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBIsotopeTable($self); delete $OWNER{$self}; } } *GetSize = *Chemistry::OpenBabelc::OBIsotopeTable_GetSize; *ParseLine = *Chemistry::OpenBabelc::OBIsotopeTable_ParseLine; *GetExactMass = *Chemistry::OpenBabelc::OBIsotopeTable_GetExactMass; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBTypeTable ############## package Chemistry::OpenBabel::OBTypeTable; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGlobalDataBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBTypeTable(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBTypeTable($self); delete $OWNER{$self}; } } *ParseLine = *Chemistry::OpenBabelc::OBTypeTable_ParseLine; *GetSize = *Chemistry::OpenBabelc::OBTypeTable_GetSize; *SetFromType = *Chemistry::OpenBabelc::OBTypeTable_SetFromType; *SetToType = *Chemistry::OpenBabelc::OBTypeTable_SetToType; *Translate = *Chemistry::OpenBabelc::OBTypeTable_Translate; *GetFromType = *Chemistry::OpenBabelc::OBTypeTable_GetFromType; *GetToType = *Chemistry::OpenBabelc::OBTypeTable_GetToType; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBResidueData ############## package Chemistry::OpenBabel::OBResidueData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGlobalDataBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBResidueData(@_); bless $self, $pkg if defined($self); } *ParseLine = *Chemistry::OpenBabelc::OBResidueData_ParseLine; *GetSize = *Chemistry::OpenBabelc::OBResidueData_GetSize; *SetResName = *Chemistry::OpenBabelc::OBResidueData_SetResName; *LookupBO = *Chemistry::OpenBabelc::OBResidueData_LookupBO; *LookupType = *Chemistry::OpenBabelc::OBResidueData_LookupType; *AssignBonds = *Chemistry::OpenBabelc::OBResidueData_AssignBonds; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBResidueData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::DoubleType ############## package Chemistry::OpenBabel::DoubleType; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig_hi_get = *Chemistry::OpenBabelc::DoubleType_hi_get; *swig_hi_set = *Chemistry::OpenBabelc::DoubleType_hi_set; *swig_lo_get = *Chemistry::OpenBabelc::DoubleType_lo_get; *swig_lo_set = *Chemistry::OpenBabelc::DoubleType_lo_set; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_DoubleType(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_DoubleType($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBRandom ############## package Chemistry::OpenBabel::OBRandom; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBRandom(@_); bless $self, $pkg if defined($self); } *Seed = *Chemistry::OpenBabelc::OBRandom_Seed; *TimeSeed = *Chemistry::OpenBabelc::OBRandom_TimeSeed; *NextInt = *Chemistry::OpenBabelc::OBRandom_NextInt; *NextFloat = *Chemistry::OpenBabelc::OBRandom_NextFloat; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBRandom($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBStopwatch ############## package Chemistry::OpenBabel::OBStopwatch; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Start = *Chemistry::OpenBabelc::OBStopwatch_Start; *Lap = *Chemistry::OpenBabelc::OBStopwatch_Lap; *Elapsed = *Chemistry::OpenBabelc::OBStopwatch_Elapsed; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBStopwatch(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBStopwatch($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBSqrtTbl ############## package Chemistry::OpenBabel::OBSqrtTbl; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBSqrtTbl(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBSqrtTbl($self); delete $OWNER{$self}; } } *Sqrt = *Chemistry::OpenBabelc::OBSqrtTbl_Sqrt; *Init = *Chemistry::OpenBabelc::OBSqrtTbl_Init; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::vector3 ############## package Chemistry::OpenBabel::vector3; use overload "!=" => sub { $_[0]->__ne__($_[1])}, "==" => sub { $_[0]->__eq__($_[1])}, "fallback" => 1; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_vector3(@_); bless $self, $pkg if defined($self); } *Set = *Chemistry::OpenBabelc::vector3_Set; *SetX = *Chemistry::OpenBabelc::vector3_SetX; *SetY = *Chemistry::OpenBabelc::vector3_SetY; *SetZ = *Chemistry::OpenBabelc::vector3_SetZ; *Get = *Chemistry::OpenBabelc::vector3_Get; *AsArray = *Chemistry::OpenBabelc::vector3_AsArray; *randomUnitVector = *Chemistry::OpenBabelc::vector3_randomUnitVector; *normalize = *Chemistry::OpenBabelc::vector3_normalize; *CanBeNormalized = *Chemistry::OpenBabelc::vector3_CanBeNormalized; *length_2 = *Chemistry::OpenBabelc::vector3_length_2; *length = *Chemistry::OpenBabelc::vector3_length; *x = *Chemistry::OpenBabelc::vector3_x; *y = *Chemistry::OpenBabelc::vector3_y; *z = *Chemistry::OpenBabelc::vector3_z; *__eq__ = *Chemistry::OpenBabelc::vector3___eq__; *__ne__ = *Chemistry::OpenBabelc::vector3___ne__; *IsApprox = *Chemistry::OpenBabelc::vector3_IsApprox; *distSq = *Chemistry::OpenBabelc::vector3_distSq; *createOrthoVector = *Chemistry::OpenBabelc::vector3_createOrthoVector; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_vector3($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBGenericData ############## package Chemistry::OpenBabel::OBGenericData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBGenericData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBGenericData_Clone; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBGenericData($self); delete $OWNER{$self}; } } *SetAttribute = *Chemistry::OpenBabelc::OBGenericData_SetAttribute; *SetOrigin = *Chemistry::OpenBabelc::OBGenericData_SetOrigin; *GetAttribute = *Chemistry::OpenBabelc::OBGenericData_GetAttribute; *GetDataType = *Chemistry::OpenBabelc::OBGenericData_GetDataType; *GetValue = *Chemistry::OpenBabelc::OBGenericData_GetValue; *GetOrigin = *Chemistry::OpenBabelc::OBGenericData_GetOrigin; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBCommentData ############## package Chemistry::OpenBabel::OBCommentData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBCommentData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBCommentData_Clone; *SetData = *Chemistry::OpenBabelc::OBCommentData_SetData; *GetData = *Chemistry::OpenBabelc::OBCommentData_GetData; *GetValue = *Chemistry::OpenBabelc::OBCommentData_GetValue; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBCommentData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBExternalBond ############## package Chemistry::OpenBabel::OBExternalBond; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBExternalBond(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBExternalBond($self); delete $OWNER{$self}; } } *GetIdx = *Chemistry::OpenBabelc::OBExternalBond_GetIdx; *GetAtom = *Chemistry::OpenBabelc::OBExternalBond_GetAtom; *GetBond = *Chemistry::OpenBabelc::OBExternalBond_GetBond; *SetIdx = *Chemistry::OpenBabelc::OBExternalBond_SetIdx; *SetAtom = *Chemistry::OpenBabelc::OBExternalBond_SetAtom; *SetBond = *Chemistry::OpenBabelc::OBExternalBond_SetBond; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBExternalBondData ############## package Chemistry::OpenBabel::OBExternalBondData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBExternalBondData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBExternalBondData_Clone; *SetData = *Chemistry::OpenBabelc::OBExternalBondData_SetData; *GetData = *Chemistry::OpenBabelc::OBExternalBondData_GetData; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBExternalBondData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBPairData ############## package Chemistry::OpenBabel::OBPairData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBPairData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBPairData_Clone; *SetValue = *Chemistry::OpenBabelc::OBPairData_SetValue; *GetValue = *Chemistry::OpenBabelc::OBPairData_GetValue; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBPairData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBSetData ############## package Chemistry::OpenBabel::OBSetData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBSetData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBSetData_Clone; *AddData = *Chemistry::OpenBabelc::OBSetData_AddData; *SetData = *Chemistry::OpenBabelc::OBSetData_SetData; *GetData = *Chemistry::OpenBabelc::OBSetData_GetData; *GetBegin = *Chemistry::OpenBabelc::OBSetData_GetBegin; *GetEnd = *Chemistry::OpenBabelc::OBSetData_GetEnd; *DeleteData = *Chemistry::OpenBabelc::OBSetData_DeleteData; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBSetData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBVirtualBond ############## package Chemistry::OpenBabel::OBVirtualBond; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Clone = *Chemistry::OpenBabelc::OBVirtualBond_Clone; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBVirtualBond(@_); bless $self, $pkg if defined($self); } *GetBgn = *Chemistry::OpenBabelc::OBVirtualBond_GetBgn; *GetEnd = *Chemistry::OpenBabelc::OBVirtualBond_GetEnd; *GetOrder = *Chemistry::OpenBabelc::OBVirtualBond_GetOrder; *GetStereo = *Chemistry::OpenBabelc::OBVirtualBond_GetStereo; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBVirtualBond($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBRingData ############## package Chemistry::OpenBabel::OBRingData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBRingData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBRingData_Clone; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBRingData($self); delete $OWNER{$self}; } } *SetData = *Chemistry::OpenBabelc::OBRingData_SetData; *PushBack = *Chemistry::OpenBabelc::OBRingData_PushBack; *GetData = *Chemistry::OpenBabelc::OBRingData_GetData; *BeginRings = *Chemistry::OpenBabelc::OBRingData_BeginRings; *EndRings = *Chemistry::OpenBabelc::OBRingData_EndRings; *BeginRing = *Chemistry::OpenBabelc::OBRingData_BeginRing; *NextRing = *Chemistry::OpenBabelc::OBRingData_NextRing; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBUnitCell ############## package Chemistry::OpenBabel::OBUnitCell; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Undefined = *Chemistry::OpenBabelc::OBUnitCell_Undefined; *Triclinic = *Chemistry::OpenBabelc::OBUnitCell_Triclinic; *Monoclinic = *Chemistry::OpenBabelc::OBUnitCell_Monoclinic; *Orthorhombic = *Chemistry::OpenBabelc::OBUnitCell_Orthorhombic; *Tetragonal = *Chemistry::OpenBabelc::OBUnitCell_Tetragonal; *Rhombohedral = *Chemistry::OpenBabelc::OBUnitCell_Rhombohedral; *Hexagonal = *Chemistry::OpenBabelc::OBUnitCell_Hexagonal; *Cubic = *Chemistry::OpenBabelc::OBUnitCell_Cubic; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBUnitCell(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBUnitCell_Clone; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBUnitCell($self); delete $OWNER{$self}; } } *SetData = *Chemistry::OpenBabelc::OBUnitCell_SetData; *SetOffset = *Chemistry::OpenBabelc::OBUnitCell_SetOffset; *SetSpaceGroup = *Chemistry::OpenBabelc::OBUnitCell_SetSpaceGroup; *SetLatticeType = *Chemistry::OpenBabelc::OBUnitCell_SetLatticeType; *GetA = *Chemistry::OpenBabelc::OBUnitCell_GetA; *GetB = *Chemistry::OpenBabelc::OBUnitCell_GetB; *GetC = *Chemistry::OpenBabelc::OBUnitCell_GetC; *GetAlpha = *Chemistry::OpenBabelc::OBUnitCell_GetAlpha; *GetBeta = *Chemistry::OpenBabelc::OBUnitCell_GetBeta; *GetGamma = *Chemistry::OpenBabelc::OBUnitCell_GetGamma; *GetOffset = *Chemistry::OpenBabelc::OBUnitCell_GetOffset; *GetSpaceGroup = *Chemistry::OpenBabelc::OBUnitCell_GetSpaceGroup; *GetLatticeType = *Chemistry::OpenBabelc::OBUnitCell_GetLatticeType; *GetCellVectors = *Chemistry::OpenBabelc::OBUnitCell_GetCellVectors; *GetCellMatrix = *Chemistry::OpenBabelc::OBUnitCell_GetCellMatrix; *GetOrthoMatrix = *Chemistry::OpenBabelc::OBUnitCell_GetOrthoMatrix; *GetFractionalMatrix = *Chemistry::OpenBabelc::OBUnitCell_GetFractionalMatrix; *GetSpaceGroupNumber = *Chemistry::OpenBabelc::OBUnitCell_GetSpaceGroupNumber; *GetCellVolume = *Chemistry::OpenBabelc::OBUnitCell_GetCellVolume; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBConformerData ############## package Chemistry::OpenBabel::OBConformerData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBConformerData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBConformerData_Clone; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBConformerData($self); delete $OWNER{$self}; } } *SetDimension = *Chemistry::OpenBabelc::OBConformerData_SetDimension; *SetEnergies = *Chemistry::OpenBabelc::OBConformerData_SetEnergies; *SetForces = *Chemistry::OpenBabelc::OBConformerData_SetForces; *SetVelocities = *Chemistry::OpenBabelc::OBConformerData_SetVelocities; *SetDisplacements = *Chemistry::OpenBabelc::OBConformerData_SetDisplacements; *SetData = *Chemistry::OpenBabelc::OBConformerData_SetData; *GetDimension = *Chemistry::OpenBabelc::OBConformerData_GetDimension; *GetEnergies = *Chemistry::OpenBabelc::OBConformerData_GetEnergies; *GetForces = *Chemistry::OpenBabelc::OBConformerData_GetForces; *GetVelocities = *Chemistry::OpenBabelc::OBConformerData_GetVelocities; *GetDisplacements = *Chemistry::OpenBabelc::OBConformerData_GetDisplacements; *GetData = *Chemistry::OpenBabelc::OBConformerData_GetData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBSymmetryData ############## package Chemistry::OpenBabel::OBSymmetryData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBSymmetryData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBSymmetryData_Clone; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBSymmetryData($self); delete $OWNER{$self}; } } *SetData = *Chemistry::OpenBabelc::OBSymmetryData_SetData; *SetPointGroup = *Chemistry::OpenBabelc::OBSymmetryData_SetPointGroup; *SetSpaceGroup = *Chemistry::OpenBabelc::OBSymmetryData_SetSpaceGroup; *GetPointGroup = *Chemistry::OpenBabelc::OBSymmetryData_GetPointGroup; *GetSpaceGroup = *Chemistry::OpenBabelc::OBSymmetryData_GetSpaceGroup; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBTorsion ############## package Chemistry::OpenBabel::OBTorsion; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBTorsion(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBTorsion($self); delete $OWNER{$self}; } } *Clear = *Chemistry::OpenBabelc::OBTorsion_Clear; *Empty = *Chemistry::OpenBabelc::OBTorsion_Empty; *AddTorsion = *Chemistry::OpenBabelc::OBTorsion_AddTorsion; *SetAngle = *Chemistry::OpenBabelc::OBTorsion_SetAngle; *SetData = *Chemistry::OpenBabelc::OBTorsion_SetData; *GetAngle = *Chemistry::OpenBabelc::OBTorsion_GetAngle; *GetBondIdx = *Chemistry::OpenBabelc::OBTorsion_GetBondIdx; *GetSize = *Chemistry::OpenBabelc::OBTorsion_GetSize; *GetBC = *Chemistry::OpenBabelc::OBTorsion_GetBC; *GetADs = *Chemistry::OpenBabelc::OBTorsion_GetADs; *IsProtonRotor = *Chemistry::OpenBabelc::OBTorsion_IsProtonRotor; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBTorsionData ############## package Chemistry::OpenBabel::OBTorsionData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Clone = *Chemistry::OpenBabelc::OBTorsionData_Clone; *Clear = *Chemistry::OpenBabelc::OBTorsionData_Clear; *GetData = *Chemistry::OpenBabelc::OBTorsionData_GetData; *GetSize = *Chemistry::OpenBabelc::OBTorsionData_GetSize; *SetData = *Chemistry::OpenBabelc::OBTorsionData_SetData; *FillTorsionArray = *Chemistry::OpenBabelc::OBTorsionData_FillTorsionArray; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBTorsionData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBAngle ############## package Chemistry::OpenBabel::OBAngle; use overload "==" => sub { $_[0]->__eq__($_[1])}, "fallback" => 1; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBAngle(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBAngle($self); delete $OWNER{$self}; } } *__eq__ = *Chemistry::OpenBabelc::OBAngle___eq__; *Clear = *Chemistry::OpenBabelc::OBAngle_Clear; *GetAngle = *Chemistry::OpenBabelc::OBAngle_GetAngle; *SetAngle = *Chemistry::OpenBabelc::OBAngle_SetAngle; *SetAtoms = *Chemistry::OpenBabelc::OBAngle_SetAtoms; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBAngleData ############## package Chemistry::OpenBabel::OBAngleData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Clone = *Chemistry::OpenBabelc::OBAngleData_Clone; *Clear = *Chemistry::OpenBabelc::OBAngleData_Clear; *FillAngleArray = *Chemistry::OpenBabelc::OBAngleData_FillAngleArray; *SetData = *Chemistry::OpenBabelc::OBAngleData_SetData; *GetSize = *Chemistry::OpenBabelc::OBAngleData_GetSize; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBAngleData($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBChiralData ############## package Chemistry::OpenBabel::OBChiralData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBChiralData(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBChiralData_Clone; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBChiralData($self); delete $OWNER{$self}; } } *Clear = *Chemistry::OpenBabelc::OBChiralData_Clear; *GetAtom4Refs = *Chemistry::OpenBabelc::OBChiralData_GetAtom4Refs; *GetAtomRef = *Chemistry::OpenBabelc::OBChiralData_GetAtomRef; *SetAtom4Refs = *Chemistry::OpenBabelc::OBChiralData_SetAtom4Refs; *AddAtomRef = *Chemistry::OpenBabelc::OBChiralData_AddAtomRef; *GetSize = *Chemistry::OpenBabelc::OBChiralData_GetSize; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBSerialNums ############## package Chemistry::OpenBabel::OBSerialNums; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBSerialNums(@_); bless $self, $pkg if defined($self); } *Clone = *Chemistry::OpenBabelc::OBSerialNums_Clone; *GetData = *Chemistry::OpenBabelc::OBSerialNums_GetData; *SetData = *Chemistry::OpenBabelc::OBSerialNums_SetData; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBSerialNums($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBVibrationData ############## package Chemistry::OpenBabel::OBVibrationData; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGenericData Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBVibrationData(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBVibrationData($self); delete $OWNER{$self}; } } *SetData = *Chemistry::OpenBabelc::OBVibrationData_SetData; *GetLx = *Chemistry::OpenBabelc::OBVibrationData_GetLx; *GetFrequencies = *Chemistry::OpenBabelc::OBVibrationData_GetFrequencies; *GetIntensities = *Chemistry::OpenBabelc::OBVibrationData_GetIntensities; *GetNumberOfFrequencies = *Chemistry::OpenBabelc::OBVibrationData_GetNumberOfFrequencies; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBBase ############## package Chemistry::OpenBabel::OBBase; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBBase($self); delete $OWNER{$self}; } } *Clear = *Chemistry::OpenBabelc::OBBase_Clear; *DoTransformations = *Chemistry::OpenBabelc::OBBase_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBBase_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBBase_HasData; *DeleteData = *Chemistry::OpenBabelc::OBBase_DeleteData; *SetData = *Chemistry::OpenBabelc::OBBase_SetData; *DataSize = *Chemistry::OpenBabelc::OBBase_DataSize; *GetData = *Chemistry::OpenBabelc::OBBase_GetData; *BeginData = *Chemistry::OpenBabelc::OBBase_BeginData; *EndData = *Chemistry::OpenBabelc::OBBase_EndData; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBBase(@_); bless $self, $pkg if defined($self); } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::pluginiterFingerprint ############## package Chemistry::OpenBabel::pluginiterFingerprint; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Register = *Chemistry::OpenBabelc::pluginiterFingerprint_Register; *FindType = *Chemistry::OpenBabelc::pluginiterFingerprint_FindType; *FindDefaultType = *Chemistry::OpenBabelc::pluginiterFingerprint_FindDefaultType; *ID = *Chemistry::OpenBabelc::pluginiterFingerprint_ID; *ToStart = *Chemistry::OpenBabelc::pluginiterFingerprint_ToStart; *inc = *Chemistry::OpenBabelc::pluginiterFingerprint_inc; *good = *Chemistry::OpenBabelc::pluginiterFingerprint_good; *deref = *Chemistry::OpenBabelc::pluginiterFingerprint_deref; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_pluginiterFingerprint(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_pluginiterFingerprint($self); delete $OWNER{$self}; } } *Iter = *Chemistry::OpenBabelc::pluginiterFingerprint_Iter; *SetBit = *Chemistry::OpenBabelc::pluginiterFingerprint_SetBit; *Fold = *Chemistry::OpenBabelc::pluginiterFingerprint_Fold; *GetFingerprint = *Chemistry::OpenBabelc::pluginiterFingerprint_GetFingerprint; *Description = *Chemistry::OpenBabelc::pluginiterFingerprint_Description; *Flags = *Chemistry::OpenBabelc::pluginiterFingerprint_Flags; *Tanimoto = *Chemistry::OpenBabelc::pluginiterFingerprint_Tanimoto; *Getbitsperint = *Chemistry::OpenBabelc::pluginiterFingerprint_Getbitsperint; *FindFingerprint = *Chemistry::OpenBabelc::pluginiterFingerprint_FindFingerprint; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::pluginiterForceField ############## package Chemistry::OpenBabel::pluginiterForceField; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Register = *Chemistry::OpenBabelc::pluginiterForceField_Register; *FindType = *Chemistry::OpenBabelc::pluginiterForceField_FindType; *FindDefaultType = *Chemistry::OpenBabelc::pluginiterForceField_FindDefaultType; *ID = *Chemistry::OpenBabelc::pluginiterForceField_ID; *ToStart = *Chemistry::OpenBabelc::pluginiterForceField_ToStart; *inc = *Chemistry::OpenBabelc::pluginiterForceField_inc; *good = *Chemistry::OpenBabelc::pluginiterForceField_good; *deref = *Chemistry::OpenBabelc::pluginiterForceField_deref; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_pluginiterForceField(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_pluginiterForceField($self); delete $OWNER{$self}; } } *Iter = *Chemistry::OpenBabelc::pluginiterForceField_Iter; *FindForceField = *Chemistry::OpenBabelc::pluginiterForceField_FindForceField; *GetUnit = *Chemistry::OpenBabelc::pluginiterForceField_GetUnit; *Setup = *Chemistry::OpenBabelc::pluginiterForceField_Setup; *UpdateCoordinates = *Chemistry::OpenBabelc::pluginiterForceField_UpdateCoordinates; *UpdateConformers = *Chemistry::OpenBabelc::pluginiterForceField_UpdateConformers; *OBFFLog = *Chemistry::OpenBabelc::pluginiterForceField_OBFFLog; *Energy = *Chemistry::OpenBabelc::pluginiterForceField_Energy; *E_Bond = *Chemistry::OpenBabelc::pluginiterForceField_E_Bond; *E_Angle = *Chemistry::OpenBabelc::pluginiterForceField_E_Angle; *E_StrBnd = *Chemistry::OpenBabelc::pluginiterForceField_E_StrBnd; *E_Torsion = *Chemistry::OpenBabelc::pluginiterForceField_E_Torsion; *E_OOP = *Chemistry::OpenBabelc::pluginiterForceField_E_OOP; *E_VDW = *Chemistry::OpenBabelc::pluginiterForceField_E_VDW; *E_Electrostatic = *Chemistry::OpenBabelc::pluginiterForceField_E_Electrostatic; *SetLogFile = *Chemistry::OpenBabelc::pluginiterForceField_SetLogFile; *SetLogLevel = *Chemistry::OpenBabelc::pluginiterForceField_SetLogLevel; *GetLogLevel = *Chemistry::OpenBabelc::pluginiterForceField_GetLogLevel; *SystematicRotorSearch = *Chemistry::OpenBabelc::pluginiterForceField_SystematicRotorSearch; *LineSearch = *Chemistry::OpenBabelc::pluginiterForceField_LineSearch; *SteepestDescent = *Chemistry::OpenBabelc::pluginiterForceField_SteepestDescent; *SteepestDescentInitialize = *Chemistry::OpenBabelc::pluginiterForceField_SteepestDescentInitialize; *SteepestDescentTakeNSteps = *Chemistry::OpenBabelc::pluginiterForceField_SteepestDescentTakeNSteps; *ConjugateGradients = *Chemistry::OpenBabelc::pluginiterForceField_ConjugateGradients; *ConjugateGradientsInitialize = *Chemistry::OpenBabelc::pluginiterForceField_ConjugateGradientsInitialize; *ConjugateGradientsTakeNSteps = *Chemistry::OpenBabelc::pluginiterForceField_ConjugateGradientsTakeNSteps; *Validate = *Chemistry::OpenBabelc::pluginiterForceField_Validate; *ValidateGradients = *Chemistry::OpenBabelc::pluginiterForceField_ValidateGradients; *ValidateGradientError = *Chemistry::OpenBabelc::pluginiterForceField_ValidateGradientError; *VectorLengthDerivative = *Chemistry::OpenBabelc::pluginiterForceField_VectorLengthDerivative; *VectorAngleDerivative = *Chemistry::OpenBabelc::pluginiterForceField_VectorAngleDerivative; *VectorTorsionDerivative = *Chemistry::OpenBabelc::pluginiterForceField_VectorTorsionDerivative; *kludge = *Chemistry::OpenBabelc::pluginiterForceField_kludge; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBError ############## package Chemistry::OpenBabel::OBError; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBError(@_); bless $self, $pkg if defined($self); } *message = *Chemistry::OpenBabelc::OBError_message; *GetMethod = *Chemistry::OpenBabelc::OBError_GetMethod; *GetError = *Chemistry::OpenBabelc::OBError_GetError; *GetExplanation = *Chemistry::OpenBabelc::OBError_GetExplanation; *GetPossibleCause = *Chemistry::OpenBabelc::OBError_GetPossibleCause; *GetSuggestedRemedy = *Chemistry::OpenBabelc::OBError_GetSuggestedRemedy; *GetLevel = *Chemistry::OpenBabelc::OBError_GetLevel; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBError($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMessageHandler ############## package Chemistry::OpenBabel::OBMessageHandler; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMessageHandler(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMessageHandler($self); delete $OWNER{$self}; } } *ThrowError = *Chemistry::OpenBabelc::OBMessageHandler_ThrowError; *GetMessagesOfLevel = *Chemistry::OpenBabelc::OBMessageHandler_GetMessagesOfLevel; *StartLogging = *Chemistry::OpenBabelc::OBMessageHandler_StartLogging; *StopLogging = *Chemistry::OpenBabelc::OBMessageHandler_StopLogging; *SetMaxLogEntries = *Chemistry::OpenBabelc::OBMessageHandler_SetMaxLogEntries; *GetMaxLogEntries = *Chemistry::OpenBabelc::OBMessageHandler_GetMaxLogEntries; *ClearLog = *Chemistry::OpenBabelc::OBMessageHandler_ClearLog; *SetOutputLevel = *Chemistry::OpenBabelc::OBMessageHandler_SetOutputLevel; *GetOutputLevel = *Chemistry::OpenBabelc::OBMessageHandler_GetOutputLevel; *SetOutputStream = *Chemistry::OpenBabelc::OBMessageHandler_SetOutputStream; *GetOutputStream = *Chemistry::OpenBabelc::OBMessageHandler_GetOutputStream; *StartErrorWrap = *Chemistry::OpenBabelc::OBMessageHandler_StartErrorWrap; *StopErrorWrap = *Chemistry::OpenBabelc::OBMessageHandler_StopErrorWrap; *GetErrorMessageCount = *Chemistry::OpenBabelc::OBMessageHandler_GetErrorMessageCount; *GetWarningMessageCount = *Chemistry::OpenBabelc::OBMessageHandler_GetWarningMessageCount; *GetInfoMessageCount = *Chemistry::OpenBabelc::OBMessageHandler_GetInfoMessageCount; *GetAuditMessageCount = *Chemistry::OpenBabelc::OBMessageHandler_GetAuditMessageCount; *GetDebugMessageCount = *Chemistry::OpenBabelc::OBMessageHandler_GetDebugMessageCount; *GetMessageSummary = *Chemistry::OpenBabelc::OBMessageHandler_GetMessageSummary; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::obLogBuf ############## package Chemistry::OpenBabel::obLogBuf; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_obLogBuf($self); delete $OWNER{$self}; } } sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_obLogBuf(@_); bless $self, $pkg if defined($self); } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBFormat ############## package Chemistry::OpenBabel::OBFormat; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *ReadMolecule = *Chemistry::OpenBabelc::OBFormat_ReadMolecule; *ReadChemObject = *Chemistry::OpenBabelc::OBFormat_ReadChemObject; *WriteMolecule = *Chemistry::OpenBabelc::OBFormat_WriteMolecule; *WriteChemObject = *Chemistry::OpenBabelc::OBFormat_WriteChemObject; *Description = *Chemistry::OpenBabelc::OBFormat_Description; *TargetClassDescription = *Chemistry::OpenBabelc::OBFormat_TargetClassDescription; *GetType = *Chemistry::OpenBabelc::OBFormat_GetType; *SpecificationURL = *Chemistry::OpenBabelc::OBFormat_SpecificationURL; *GetMIMEType = *Chemistry::OpenBabelc::OBFormat_GetMIMEType; *Flags = *Chemistry::OpenBabelc::OBFormat_Flags; *SkipObjects = *Chemistry::OpenBabelc::OBFormat_SkipObjects; *MakeNewInstance = *Chemistry::OpenBabelc::OBFormat_MakeNewInstance; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBFormat($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::CharPtrLess ############## package Chemistry::OpenBabel::CharPtrLess; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *__call__ = *Chemistry::OpenBabelc::CharPtrLess___call__; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_CharPtrLess(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_CharPtrLess($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBConversion ############## package Chemistry::OpenBabel::OBConversion; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBConversion(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBConversion($self); delete $OWNER{$self}; } } *RegisterFormat = *Chemistry::OpenBabelc::OBConversion_RegisterFormat; *FindFormat = *Chemistry::OpenBabelc::OBConversion_FindFormat; *FormatFromExt = *Chemistry::OpenBabelc::OBConversion_FormatFromExt; *FormatFromMIME = *Chemistry::OpenBabelc::OBConversion_FormatFromMIME; *GetNextFormat = *Chemistry::OpenBabelc::OBConversion_GetNextFormat; *Description = *Chemistry::OpenBabelc::OBConversion_Description; *GetInStream = *Chemistry::OpenBabelc::OBConversion_GetInStream; *GetOutStream = *Chemistry::OpenBabelc::OBConversion_GetOutStream; *SetInStream = *Chemistry::OpenBabelc::OBConversion_SetInStream; *SetOutStream = *Chemistry::OpenBabelc::OBConversion_SetOutStream; *SetInAndOutFormats = *Chemistry::OpenBabelc::OBConversion_SetInAndOutFormats; *SetInFormat = *Chemistry::OpenBabelc::OBConversion_SetInFormat; *SetOutFormat = *Chemistry::OpenBabelc::OBConversion_SetOutFormat; *GetInFormat = *Chemistry::OpenBabelc::OBConversion_GetInFormat; *GetOutFormat = *Chemistry::OpenBabelc::OBConversion_GetOutFormat; *GetInFilename = *Chemistry::OpenBabelc::OBConversion_GetInFilename; *GetInPos = *Chemistry::OpenBabelc::OBConversion_GetInPos; *GetInLen = *Chemistry::OpenBabelc::OBConversion_GetInLen; *GetTitle = *Chemistry::OpenBabelc::OBConversion_GetTitle; *GetAuxConv = *Chemistry::OpenBabelc::OBConversion_GetAuxConv; *SetAuxConv = *Chemistry::OpenBabelc::OBConversion_SetAuxConv; *INOPTIONS = *Chemistry::OpenBabelc::OBConversion_INOPTIONS; *OUTOPTIONS = *Chemistry::OpenBabelc::OBConversion_OUTOPTIONS; *GENOPTIONS = *Chemistry::OpenBabelc::OBConversion_GENOPTIONS; *IsOption = *Chemistry::OpenBabelc::OBConversion_IsOption; *GetOptions = *Chemistry::OpenBabelc::OBConversion_GetOptions; *AddOption = *Chemistry::OpenBabelc::OBConversion_AddOption; *RemoveOption = *Chemistry::OpenBabelc::OBConversion_RemoveOption; *SetOptions = *Chemistry::OpenBabelc::OBConversion_SetOptions; *RegisterOptionParam = *Chemistry::OpenBabelc::OBConversion_RegisterOptionParam; *GetOptionParams = *Chemistry::OpenBabelc::OBConversion_GetOptionParams; *GetSupportedInputFormat = *Chemistry::OpenBabelc::OBConversion_GetSupportedInputFormat; *GetSupportedOutputFormat = *Chemistry::OpenBabelc::OBConversion_GetSupportedOutputFormat; *Convert = *Chemistry::OpenBabelc::OBConversion_Convert; *FullConvert = *Chemistry::OpenBabelc::OBConversion_FullConvert; *AddChemObject = *Chemistry::OpenBabelc::OBConversion_AddChemObject; *GetChemObject = *Chemistry::OpenBabelc::OBConversion_GetChemObject; *IsLast = *Chemistry::OpenBabelc::OBConversion_IsLast; *IsFirstInput = *Chemistry::OpenBabelc::OBConversion_IsFirstInput; *GetOutputIndex = *Chemistry::OpenBabelc::OBConversion_GetOutputIndex; *SetOutputIndex = *Chemistry::OpenBabelc::OBConversion_SetOutputIndex; *SetMoreFilesToCome = *Chemistry::OpenBabelc::OBConversion_SetMoreFilesToCome; *SetOneObjectOnly = *Chemistry::OpenBabelc::OBConversion_SetOneObjectOnly; *SetLast = *Chemistry::OpenBabelc::OBConversion_SetLast; *GetDefaultFormat = *Chemistry::OpenBabelc::OBConversion_GetDefaultFormat; *Write = *Chemistry::OpenBabelc::OBConversion_Write; *WriteString = *Chemistry::OpenBabelc::OBConversion_WriteString; *WriteFile = *Chemistry::OpenBabelc::OBConversion_WriteFile; *CloseOutFile = *Chemistry::OpenBabelc::OBConversion_CloseOutFile; *Read = *Chemistry::OpenBabelc::OBConversion_Read; *ReadString = *Chemistry::OpenBabelc::OBConversion_ReadString; *ReadFile = *Chemistry::OpenBabelc::OBConversion_ReadFile; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBResidue ############## package Chemistry::OpenBabel::OBResidue; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBResidue(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBResidue($self); delete $OWNER{$self}; } } *AddAtom = *Chemistry::OpenBabelc::OBResidue_AddAtom; *InsertAtom = *Chemistry::OpenBabelc::OBResidue_InsertAtom; *RemoveAtom = *Chemistry::OpenBabelc::OBResidue_RemoveAtom; *Clear = *Chemistry::OpenBabelc::OBResidue_Clear; *SetName = *Chemistry::OpenBabelc::OBResidue_SetName; *SetNum = *Chemistry::OpenBabelc::OBResidue_SetNum; *SetChain = *Chemistry::OpenBabelc::OBResidue_SetChain; *SetChainNum = *Chemistry::OpenBabelc::OBResidue_SetChainNum; *SetIdx = *Chemistry::OpenBabelc::OBResidue_SetIdx; *SetAtomID = *Chemistry::OpenBabelc::OBResidue_SetAtomID; *SetHetAtom = *Chemistry::OpenBabelc::OBResidue_SetHetAtom; *SetSerialNum = *Chemistry::OpenBabelc::OBResidue_SetSerialNum; *GetName = *Chemistry::OpenBabelc::OBResidue_GetName; *GetNum = *Chemistry::OpenBabelc::OBResidue_GetNum; *GetNumAtoms = *Chemistry::OpenBabelc::OBResidue_GetNumAtoms; *GetChain = *Chemistry::OpenBabelc::OBResidue_GetChain; *GetChainNum = *Chemistry::OpenBabelc::OBResidue_GetChainNum; *GetIdx = *Chemistry::OpenBabelc::OBResidue_GetIdx; *GetResKey = *Chemistry::OpenBabelc::OBResidue_GetResKey; *GetAtoms = *Chemistry::OpenBabelc::OBResidue_GetAtoms; *GetBonds = *Chemistry::OpenBabelc::OBResidue_GetBonds; *GetAtomID = *Chemistry::OpenBabelc::OBResidue_GetAtomID; *GetSerialNum = *Chemistry::OpenBabelc::OBResidue_GetSerialNum; *GetAminoAcidProperty = *Chemistry::OpenBabelc::OBResidue_GetAminoAcidProperty; *GetAtomProperty = *Chemistry::OpenBabelc::OBResidue_GetAtomProperty; *GetResidueProperty = *Chemistry::OpenBabelc::OBResidue_GetResidueProperty; *IsHetAtom = *Chemistry::OpenBabelc::OBResidue_IsHetAtom; *IsResidueType = *Chemistry::OpenBabelc::OBResidue_IsResidueType; *BeginAtoms = *Chemistry::OpenBabelc::OBResidue_BeginAtoms; *EndAtoms = *Chemistry::OpenBabelc::OBResidue_EndAtoms; *BeginAtom = *Chemistry::OpenBabelc::OBResidue_BeginAtom; *NextAtom = *Chemistry::OpenBabelc::OBResidue_NextAtom; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBInternalCoord ############## package Chemistry::OpenBabel::OBInternalCoord; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig__a_get = *Chemistry::OpenBabelc::OBInternalCoord__a_get; *swig__a_set = *Chemistry::OpenBabelc::OBInternalCoord__a_set; *swig__b_get = *Chemistry::OpenBabelc::OBInternalCoord__b_get; *swig__b_set = *Chemistry::OpenBabelc::OBInternalCoord__b_set; *swig__c_get = *Chemistry::OpenBabelc::OBInternalCoord__c_get; *swig__c_set = *Chemistry::OpenBabelc::OBInternalCoord__c_set; *swig__dst_get = *Chemistry::OpenBabelc::OBInternalCoord__dst_get; *swig__dst_set = *Chemistry::OpenBabelc::OBInternalCoord__dst_set; *swig__ang_get = *Chemistry::OpenBabelc::OBInternalCoord__ang_get; *swig__ang_set = *Chemistry::OpenBabelc::OBInternalCoord__ang_set; *swig__tor_get = *Chemistry::OpenBabelc::OBInternalCoord__tor_get; *swig__tor_set = *Chemistry::OpenBabelc::OBInternalCoord__tor_set; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBInternalCoord(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBInternalCoord($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBAtom ############## package Chemistry::OpenBabel::OBAtom; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig_Visit_get = *Chemistry::OpenBabelc::OBAtom_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBAtom_Visit_set; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBAtom(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBAtom($self); delete $OWNER{$self}; } } *Clear = *Chemistry::OpenBabelc::OBAtom_Clear; *SetIdx = *Chemistry::OpenBabelc::OBAtom_SetIdx; *SetHyb = *Chemistry::OpenBabelc::OBAtom_SetHyb; *SetAtomicNum = *Chemistry::OpenBabelc::OBAtom_SetAtomicNum; *SetIsotope = *Chemistry::OpenBabelc::OBAtom_SetIsotope; *SetImplicitValence = *Chemistry::OpenBabelc::OBAtom_SetImplicitValence; *IncrementImplicitValence = *Chemistry::OpenBabelc::OBAtom_IncrementImplicitValence; *DecrementImplicitValence = *Chemistry::OpenBabelc::OBAtom_DecrementImplicitValence; *SetFormalCharge = *Chemistry::OpenBabelc::OBAtom_SetFormalCharge; *SetSpinMultiplicity = *Chemistry::OpenBabelc::OBAtom_SetSpinMultiplicity; *SetType = *Chemistry::OpenBabelc::OBAtom_SetType; *SetPartialCharge = *Chemistry::OpenBabelc::OBAtom_SetPartialCharge; *SetCoordPtr = *Chemistry::OpenBabelc::OBAtom_SetCoordPtr; *SetVector = *Chemistry::OpenBabelc::OBAtom_SetVector; *SetResidue = *Chemistry::OpenBabelc::OBAtom_SetResidue; *SetParent = *Chemistry::OpenBabelc::OBAtom_SetParent; *SetAromatic = *Chemistry::OpenBabelc::OBAtom_SetAromatic; *UnsetAromatic = *Chemistry::OpenBabelc::OBAtom_UnsetAromatic; *SetClockwiseStereo = *Chemistry::OpenBabelc::OBAtom_SetClockwiseStereo; *SetAntiClockwiseStereo = *Chemistry::OpenBabelc::OBAtom_SetAntiClockwiseStereo; *SetPositiveStereo = *Chemistry::OpenBabelc::OBAtom_SetPositiveStereo; *SetNegativeStereo = *Chemistry::OpenBabelc::OBAtom_SetNegativeStereo; *UnsetStereo = *Chemistry::OpenBabelc::OBAtom_UnsetStereo; *SetInRing = *Chemistry::OpenBabelc::OBAtom_SetInRing; *SetChiral = *Chemistry::OpenBabelc::OBAtom_SetChiral; *ClearCoordPtr = *Chemistry::OpenBabelc::OBAtom_ClearCoordPtr; *GetFormalCharge = *Chemistry::OpenBabelc::OBAtom_GetFormalCharge; *GetAtomicNum = *Chemistry::OpenBabelc::OBAtom_GetAtomicNum; *GetIsotope = *Chemistry::OpenBabelc::OBAtom_GetIsotope; *GetSpinMultiplicity = *Chemistry::OpenBabelc::OBAtom_GetSpinMultiplicity; *GetAtomicMass = *Chemistry::OpenBabelc::OBAtom_GetAtomicMass; *GetExactMass = *Chemistry::OpenBabelc::OBAtom_GetExactMass; *GetIdx = *Chemistry::OpenBabelc::OBAtom_GetIdx; *GetCoordinateIdx = *Chemistry::OpenBabelc::OBAtom_GetCoordinateIdx; *GetCIdx = *Chemistry::OpenBabelc::OBAtom_GetCIdx; *GetValence = *Chemistry::OpenBabelc::OBAtom_GetValence; *GetHyb = *Chemistry::OpenBabelc::OBAtom_GetHyb; *GetImplicitValence = *Chemistry::OpenBabelc::OBAtom_GetImplicitValence; *GetHvyValence = *Chemistry::OpenBabelc::OBAtom_GetHvyValence; *GetHeteroValence = *Chemistry::OpenBabelc::OBAtom_GetHeteroValence; *GetType = *Chemistry::OpenBabelc::OBAtom_GetType; *GetX = *Chemistry::OpenBabelc::OBAtom_GetX; *GetY = *Chemistry::OpenBabelc::OBAtom_GetY; *GetZ = *Chemistry::OpenBabelc::OBAtom_GetZ; *x = *Chemistry::OpenBabelc::OBAtom_x; *y = *Chemistry::OpenBabelc::OBAtom_y; *z = *Chemistry::OpenBabelc::OBAtom_z; *GetCoordinate = *Chemistry::OpenBabelc::OBAtom_GetCoordinate; *GetVector = *Chemistry::OpenBabelc::OBAtom_GetVector; *GetPartialCharge = *Chemistry::OpenBabelc::OBAtom_GetPartialCharge; *GetResidue = *Chemistry::OpenBabelc::OBAtom_GetResidue; *GetParent = *Chemistry::OpenBabelc::OBAtom_GetParent; *GetNewBondVector = *Chemistry::OpenBabelc::OBAtom_GetNewBondVector; *GetBond = *Chemistry::OpenBabelc::OBAtom_GetBond; *GetNextAtom = *Chemistry::OpenBabelc::OBAtom_GetNextAtom; *BeginBonds = *Chemistry::OpenBabelc::OBAtom_BeginBonds; *EndBonds = *Chemistry::OpenBabelc::OBAtom_EndBonds; *BeginBond = *Chemistry::OpenBabelc::OBAtom_BeginBond; *NextBond = *Chemistry::OpenBabelc::OBAtom_NextBond; *BeginNbrAtom = *Chemistry::OpenBabelc::OBAtom_BeginNbrAtom; *NextNbrAtom = *Chemistry::OpenBabelc::OBAtom_NextNbrAtom; *GetDistance = *Chemistry::OpenBabelc::OBAtom_GetDistance; *GetAngle = *Chemistry::OpenBabelc::OBAtom_GetAngle; *NewResidue = *Chemistry::OpenBabelc::OBAtom_NewResidue; *AddResidue = *Chemistry::OpenBabelc::OBAtom_AddResidue; *DeleteResidue = *Chemistry::OpenBabelc::OBAtom_DeleteResidue; *AddBond = *Chemistry::OpenBabelc::OBAtom_AddBond; *InsertBond = *Chemistry::OpenBabelc::OBAtom_InsertBond; *DeleteBond = *Chemistry::OpenBabelc::OBAtom_DeleteBond; *ClearBond = *Chemistry::OpenBabelc::OBAtom_ClearBond; *HtoMethyl = *Chemistry::OpenBabelc::OBAtom_HtoMethyl; *SetHybAndGeom = *Chemistry::OpenBabelc::OBAtom_SetHybAndGeom; *ForceNoH = *Chemistry::OpenBabelc::OBAtom_ForceNoH; *HasNoHForced = *Chemistry::OpenBabelc::OBAtom_HasNoHForced; *CountFreeOxygens = *Chemistry::OpenBabelc::OBAtom_CountFreeOxygens; *ImplicitHydrogenCount = *Chemistry::OpenBabelc::OBAtom_ImplicitHydrogenCount; *ExplicitHydrogenCount = *Chemistry::OpenBabelc::OBAtom_ExplicitHydrogenCount; *MemberOfRingCount = *Chemistry::OpenBabelc::OBAtom_MemberOfRingCount; *MemberOfRingSize = *Chemistry::OpenBabelc::OBAtom_MemberOfRingSize; *CountRingBonds = *Chemistry::OpenBabelc::OBAtom_CountRingBonds; *SmallestBondAngle = *Chemistry::OpenBabelc::OBAtom_SmallestBondAngle; *AverageBondAngle = *Chemistry::OpenBabelc::OBAtom_AverageBondAngle; *BOSum = *Chemistry::OpenBabelc::OBAtom_BOSum; *KBOSum = *Chemistry::OpenBabelc::OBAtom_KBOSum; *HasResidue = *Chemistry::OpenBabelc::OBAtom_HasResidue; *IsHydrogen = *Chemistry::OpenBabelc::OBAtom_IsHydrogen; *IsCarbon = *Chemistry::OpenBabelc::OBAtom_IsCarbon; *IsNitrogen = *Chemistry::OpenBabelc::OBAtom_IsNitrogen; *IsOxygen = *Chemistry::OpenBabelc::OBAtom_IsOxygen; *IsSulfur = *Chemistry::OpenBabelc::OBAtom_IsSulfur; *IsPhosphorus = *Chemistry::OpenBabelc::OBAtom_IsPhosphorus; *IsAromatic = *Chemistry::OpenBabelc::OBAtom_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBAtom_IsInRing; *IsInRingSize = *Chemistry::OpenBabelc::OBAtom_IsInRingSize; *IsHeteroatom = *Chemistry::OpenBabelc::OBAtom_IsHeteroatom; *IsNotCorH = *Chemistry::OpenBabelc::OBAtom_IsNotCorH; *IsConnected = *Chemistry::OpenBabelc::OBAtom_IsConnected; *IsOneThree = *Chemistry::OpenBabelc::OBAtom_IsOneThree; *IsOneFour = *Chemistry::OpenBabelc::OBAtom_IsOneFour; *IsCarboxylOxygen = *Chemistry::OpenBabelc::OBAtom_IsCarboxylOxygen; *IsPhosphateOxygen = *Chemistry::OpenBabelc::OBAtom_IsPhosphateOxygen; *IsSulfateOxygen = *Chemistry::OpenBabelc::OBAtom_IsSulfateOxygen; *IsNitroOxygen = *Chemistry::OpenBabelc::OBAtom_IsNitroOxygen; *IsAmideNitrogen = *Chemistry::OpenBabelc::OBAtom_IsAmideNitrogen; *IsPolarHydrogen = *Chemistry::OpenBabelc::OBAtom_IsPolarHydrogen; *IsNonPolarHydrogen = *Chemistry::OpenBabelc::OBAtom_IsNonPolarHydrogen; *IsAromaticNOxide = *Chemistry::OpenBabelc::OBAtom_IsAromaticNOxide; *IsChiral = *Chemistry::OpenBabelc::OBAtom_IsChiral; *IsAxial = *Chemistry::OpenBabelc::OBAtom_IsAxial; *IsClockwise = *Chemistry::OpenBabelc::OBAtom_IsClockwise; *IsAntiClockwise = *Chemistry::OpenBabelc::OBAtom_IsAntiClockwise; *IsPositiveStereo = *Chemistry::OpenBabelc::OBAtom_IsPositiveStereo; *IsNegativeStereo = *Chemistry::OpenBabelc::OBAtom_IsNegativeStereo; *HasChiralitySpecified = *Chemistry::OpenBabelc::OBAtom_HasChiralitySpecified; *HasChiralVolume = *Chemistry::OpenBabelc::OBAtom_HasChiralVolume; *IsHbondAcceptor = *Chemistry::OpenBabelc::OBAtom_IsHbondAcceptor; *IsHbondDonor = *Chemistry::OpenBabelc::OBAtom_IsHbondDonor; *IsHbondDonorH = *Chemistry::OpenBabelc::OBAtom_IsHbondDonorH; *HasAlphaBetaUnsat = *Chemistry::OpenBabelc::OBAtom_HasAlphaBetaUnsat; *HasBondOfOrder = *Chemistry::OpenBabelc::OBAtom_HasBondOfOrder; *CountBondsOfOrder = *Chemistry::OpenBabelc::OBAtom_CountBondsOfOrder; *HasNonSingleBond = *Chemistry::OpenBabelc::OBAtom_HasNonSingleBond; *HasSingleBond = *Chemistry::OpenBabelc::OBAtom_HasSingleBond; *HasDoubleBond = *Chemistry::OpenBabelc::OBAtom_HasDoubleBond; *HasAromaticBond = *Chemistry::OpenBabelc::OBAtom_HasAromaticBond; *MatchesSMARTS = *Chemistry::OpenBabelc::OBAtom_MatchesSMARTS; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBBond ############## package Chemistry::OpenBabel::OBBond; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig_Visit_get = *Chemistry::OpenBabelc::OBBond_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBBond_Visit_set; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBBond(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBBond($self); delete $OWNER{$self}; } } *SetIdx = *Chemistry::OpenBabelc::OBBond_SetIdx; *SetBO = *Chemistry::OpenBabelc::OBBond_SetBO; *SetBondOrder = *Chemistry::OpenBabelc::OBBond_SetBondOrder; *SetBegin = *Chemistry::OpenBabelc::OBBond_SetBegin; *SetEnd = *Chemistry::OpenBabelc::OBBond_SetEnd; *SetParent = *Chemistry::OpenBabelc::OBBond_SetParent; *SetLength = *Chemistry::OpenBabelc::OBBond_SetLength; *Set = *Chemistry::OpenBabelc::OBBond_Set; *SetKSingle = *Chemistry::OpenBabelc::OBBond_SetKSingle; *SetKDouble = *Chemistry::OpenBabelc::OBBond_SetKDouble; *SetKTriple = *Chemistry::OpenBabelc::OBBond_SetKTriple; *SetAromatic = *Chemistry::OpenBabelc::OBBond_SetAromatic; *SetHash = *Chemistry::OpenBabelc::OBBond_SetHash; *SetWedge = *Chemistry::OpenBabelc::OBBond_SetWedge; *SetUp = *Chemistry::OpenBabelc::OBBond_SetUp; *SetDown = *Chemistry::OpenBabelc::OBBond_SetDown; *SetInRing = *Chemistry::OpenBabelc::OBBond_SetInRing; *SetClosure = *Chemistry::OpenBabelc::OBBond_SetClosure; *UnsetHash = *Chemistry::OpenBabelc::OBBond_UnsetHash; *UnsetWedge = *Chemistry::OpenBabelc::OBBond_UnsetWedge; *UnsetUp = *Chemistry::OpenBabelc::OBBond_UnsetUp; *UnsetDown = *Chemistry::OpenBabelc::OBBond_UnsetDown; *UnsetAromatic = *Chemistry::OpenBabelc::OBBond_UnsetAromatic; *UnsetKekule = *Chemistry::OpenBabelc::OBBond_UnsetKekule; *GetIdx = *Chemistry::OpenBabelc::OBBond_GetIdx; *GetBO = *Chemistry::OpenBabelc::OBBond_GetBO; *GetBondOrder = *Chemistry::OpenBabelc::OBBond_GetBondOrder; *GetFlags = *Chemistry::OpenBabelc::OBBond_GetFlags; *GetBeginAtomIdx = *Chemistry::OpenBabelc::OBBond_GetBeginAtomIdx; *GetEndAtomIdx = *Chemistry::OpenBabelc::OBBond_GetEndAtomIdx; *GetBeginAtom = *Chemistry::OpenBabelc::OBBond_GetBeginAtom; *GetEndAtom = *Chemistry::OpenBabelc::OBBond_GetEndAtom; *GetNbrAtom = *Chemistry::OpenBabelc::OBBond_GetNbrAtom; *GetParent = *Chemistry::OpenBabelc::OBBond_GetParent; *GetEquibLength = *Chemistry::OpenBabelc::OBBond_GetEquibLength; *GetLength = *Chemistry::OpenBabelc::OBBond_GetLength; *GetNbrAtomIdx = *Chemistry::OpenBabelc::OBBond_GetNbrAtomIdx; *IsAromatic = *Chemistry::OpenBabelc::OBBond_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBBond_IsInRing; *IsRotor = *Chemistry::OpenBabelc::OBBond_IsRotor; *IsAmide = *Chemistry::OpenBabelc::OBBond_IsAmide; *IsPrimaryAmide = *Chemistry::OpenBabelc::OBBond_IsPrimaryAmide; *IsSecondaryAmide = *Chemistry::OpenBabelc::OBBond_IsSecondaryAmide; *IsEster = *Chemistry::OpenBabelc::OBBond_IsEster; *IsCarbonyl = *Chemistry::OpenBabelc::OBBond_IsCarbonyl; *IsSingle = *Chemistry::OpenBabelc::OBBond_IsSingle; *IsDouble = *Chemistry::OpenBabelc::OBBond_IsDouble; *IsTriple = *Chemistry::OpenBabelc::OBBond_IsTriple; *IsKSingle = *Chemistry::OpenBabelc::OBBond_IsKSingle; *IsKDouble = *Chemistry::OpenBabelc::OBBond_IsKDouble; *IsKTriple = *Chemistry::OpenBabelc::OBBond_IsKTriple; *IsClosure = *Chemistry::OpenBabelc::OBBond_IsClosure; *IsUp = *Chemistry::OpenBabelc::OBBond_IsUp; *IsDown = *Chemistry::OpenBabelc::OBBond_IsDown; *IsWedge = *Chemistry::OpenBabelc::OBBond_IsWedge; *IsHash = *Chemistry::OpenBabelc::OBBond_IsHash; *IsDoubleBondGeometry = *Chemistry::OpenBabelc::OBBond_IsDoubleBondGeometry; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMol ############## package Chemistry::OpenBabel::OBMol; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBBase Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMol(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMol($self); delete $OWNER{$self}; } } *ReserveAtoms = *Chemistry::OpenBabelc::OBMol_ReserveAtoms; *CreateAtom = *Chemistry::OpenBabelc::OBMol_CreateAtom; *CreateBond = *Chemistry::OpenBabelc::OBMol_CreateBond; *CreateResidue = *Chemistry::OpenBabelc::OBMol_CreateResidue; *DestroyAtom = *Chemistry::OpenBabelc::OBMol_DestroyAtom; *DestroyBond = *Chemistry::OpenBabelc::OBMol_DestroyBond; *DestroyResidue = *Chemistry::OpenBabelc::OBMol_DestroyResidue; *AddAtom = *Chemistry::OpenBabelc::OBMol_AddAtom; *InsertAtom = *Chemistry::OpenBabelc::OBMol_InsertAtom; *AddBond = *Chemistry::OpenBabelc::OBMol_AddBond; *AddResidue = *Chemistry::OpenBabelc::OBMol_AddResidue; *NewAtom = *Chemistry::OpenBabelc::OBMol_NewAtom; *NewBond = *Chemistry::OpenBabelc::OBMol_NewBond; *NewResidue = *Chemistry::OpenBabelc::OBMol_NewResidue; *DeleteAtom = *Chemistry::OpenBabelc::OBMol_DeleteAtom; *DeleteBond = *Chemistry::OpenBabelc::OBMol_DeleteBond; *DeleteResidue = *Chemistry::OpenBabelc::OBMol_DeleteResidue; *BeginModify = *Chemistry::OpenBabelc::OBMol_BeginModify; *EndModify = *Chemistry::OpenBabelc::OBMol_EndModify; *GetMod = *Chemistry::OpenBabelc::OBMol_GetMod; *IncrementMod = *Chemistry::OpenBabelc::OBMol_IncrementMod; *DecrementMod = *Chemistry::OpenBabelc::OBMol_DecrementMod; *GetFlags = *Chemistry::OpenBabelc::OBMol_GetFlags; *GetTitle = *Chemistry::OpenBabelc::OBMol_GetTitle; *NumAtoms = *Chemistry::OpenBabelc::OBMol_NumAtoms; *NumBonds = *Chemistry::OpenBabelc::OBMol_NumBonds; *NumHvyAtoms = *Chemistry::OpenBabelc::OBMol_NumHvyAtoms; *NumResidues = *Chemistry::OpenBabelc::OBMol_NumResidues; *NumRotors = *Chemistry::OpenBabelc::OBMol_NumRotors; *GetAtom = *Chemistry::OpenBabelc::OBMol_GetAtom; *GetFirstAtom = *Chemistry::OpenBabelc::OBMol_GetFirstAtom; *GetBond = *Chemistry::OpenBabelc::OBMol_GetBond; *GetResidue = *Chemistry::OpenBabelc::OBMol_GetResidue; *GetInternalCoord = *Chemistry::OpenBabelc::OBMol_GetInternalCoord; *GetTorsion = *Chemistry::OpenBabelc::OBMol_GetTorsion; *GetAngle = *Chemistry::OpenBabelc::OBMol_GetAngle; *GetFormula = *Chemistry::OpenBabelc::OBMol_GetFormula; *GetSpacedFormula = *Chemistry::OpenBabelc::OBMol_GetSpacedFormula; *GetEnergy = *Chemistry::OpenBabelc::OBMol_GetEnergy; *GetMolWt = *Chemistry::OpenBabelc::OBMol_GetMolWt; *GetExactMass = *Chemistry::OpenBabelc::OBMol_GetExactMass; *GetTotalCharge = *Chemistry::OpenBabelc::OBMol_GetTotalCharge; *GetTotalSpinMultiplicity = *Chemistry::OpenBabelc::OBMol_GetTotalSpinMultiplicity; *GetDimension = *Chemistry::OpenBabelc::OBMol_GetDimension; *GetCoordinates = *Chemistry::OpenBabelc::OBMol_GetCoordinates; *GetSSSR = *Chemistry::OpenBabelc::OBMol_GetSSSR; *AutomaticFormalCharge = *Chemistry::OpenBabelc::OBMol_AutomaticFormalCharge; *AutomaticPartialCharge = *Chemistry::OpenBabelc::OBMol_AutomaticPartialCharge; *SetTitle = *Chemistry::OpenBabelc::OBMol_SetTitle; *SetFormula = *Chemistry::OpenBabelc::OBMol_SetFormula; *SetEnergy = *Chemistry::OpenBabelc::OBMol_SetEnergy; *SetDimension = *Chemistry::OpenBabelc::OBMol_SetDimension; *SetTotalCharge = *Chemistry::OpenBabelc::OBMol_SetTotalCharge; *SetTotalSpinMultiplicity = *Chemistry::OpenBabelc::OBMol_SetTotalSpinMultiplicity; *SetInternalCoord = *Chemistry::OpenBabelc::OBMol_SetInternalCoord; *SetAutomaticFormalCharge = *Chemistry::OpenBabelc::OBMol_SetAutomaticFormalCharge; *SetAutomaticPartialCharge = *Chemistry::OpenBabelc::OBMol_SetAutomaticPartialCharge; *SetAromaticPerceived = *Chemistry::OpenBabelc::OBMol_SetAromaticPerceived; *SetSSSRPerceived = *Chemistry::OpenBabelc::OBMol_SetSSSRPerceived; *SetRingAtomsAndBondsPerceived = *Chemistry::OpenBabelc::OBMol_SetRingAtomsAndBondsPerceived; *SetAtomTypesPerceived = *Chemistry::OpenBabelc::OBMol_SetAtomTypesPerceived; *SetChainsPerceived = *Chemistry::OpenBabelc::OBMol_SetChainsPerceived; *SetChiralityPerceived = *Chemistry::OpenBabelc::OBMol_SetChiralityPerceived; *SetPartialChargesPerceived = *Chemistry::OpenBabelc::OBMol_SetPartialChargesPerceived; *SetHybridizationPerceived = *Chemistry::OpenBabelc::OBMol_SetHybridizationPerceived; *SetImplicitValencePerceived = *Chemistry::OpenBabelc::OBMol_SetImplicitValencePerceived; *SetKekulePerceived = *Chemistry::OpenBabelc::OBMol_SetKekulePerceived; *SetClosureBondsPerceived = *Chemistry::OpenBabelc::OBMol_SetClosureBondsPerceived; *SetHydrogensAdded = *Chemistry::OpenBabelc::OBMol_SetHydrogensAdded; *SetCorrectedForPH = *Chemistry::OpenBabelc::OBMol_SetCorrectedForPH; *SetAromaticCorrected = *Chemistry::OpenBabelc::OBMol_SetAromaticCorrected; *SetSpinMultiplicityAssigned = *Chemistry::OpenBabelc::OBMol_SetSpinMultiplicityAssigned; *SetFlags = *Chemistry::OpenBabelc::OBMol_SetFlags; *UnsetAromaticPerceived = *Chemistry::OpenBabelc::OBMol_UnsetAromaticPerceived; *UnsetPartialChargesPerceived = *Chemistry::OpenBabelc::OBMol_UnsetPartialChargesPerceived; *UnsetImplicitValencePerceived = *Chemistry::OpenBabelc::OBMol_UnsetImplicitValencePerceived; *UnsetHydrogensAdded = *Chemistry::OpenBabelc::OBMol_UnsetHydrogensAdded; *UnsetFlag = *Chemistry::OpenBabelc::OBMol_UnsetFlag; *DoTransformations = *Chemistry::OpenBabelc::OBMol_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBMol_ClassDescription; *Clear = *Chemistry::OpenBabelc::OBMol_Clear; *RenumberAtoms = *Chemistry::OpenBabelc::OBMol_RenumberAtoms; *ToInertialFrame = *Chemistry::OpenBabelc::OBMol_ToInertialFrame; *Translate = *Chemistry::OpenBabelc::OBMol_Translate; *Rotate = *Chemistry::OpenBabelc::OBMol_Rotate; *Kekulize = *Chemistry::OpenBabelc::OBMol_Kekulize; *PerceiveKekuleBonds = *Chemistry::OpenBabelc::OBMol_PerceiveKekuleBonds; *NewPerceiveKekuleBonds = *Chemistry::OpenBabelc::OBMol_NewPerceiveKekuleBonds; *DeleteHydrogens = *Chemistry::OpenBabelc::OBMol_DeleteHydrogens; *DeleteNonPolarHydrogens = *Chemistry::OpenBabelc::OBMol_DeleteNonPolarHydrogens; *DeleteHydrogen = *Chemistry::OpenBabelc::OBMol_DeleteHydrogen; *AddHydrogens = *Chemistry::OpenBabelc::OBMol_AddHydrogens; *AddPolarHydrogens = *Chemistry::OpenBabelc::OBMol_AddPolarHydrogens; *StripSalts = *Chemistry::OpenBabelc::OBMol_StripSalts; *Separate = *Chemistry::OpenBabelc::OBMol_Separate; *ConvertDativeBonds = *Chemistry::OpenBabelc::OBMol_ConvertDativeBonds; *CorrectForPH = *Chemistry::OpenBabelc::OBMol_CorrectForPH; *AssignSpinMultiplicity = *Chemistry::OpenBabelc::OBMol_AssignSpinMultiplicity; *Center = *Chemistry::OpenBabelc::OBMol_Center; *SetTorsion = *Chemistry::OpenBabelc::OBMol_SetTorsion; *FindSSSR = *Chemistry::OpenBabelc::OBMol_FindSSSR; *FindRingAtomsAndBonds = *Chemistry::OpenBabelc::OBMol_FindRingAtomsAndBonds; *FindChiralCenters = *Chemistry::OpenBabelc::OBMol_FindChiralCenters; *FindChildren = *Chemistry::OpenBabelc::OBMol_FindChildren; *FindLargestFragment = *Chemistry::OpenBabelc::OBMol_FindLargestFragment; *ContigFragList = *Chemistry::OpenBabelc::OBMol_ContigFragList; *Align = *Chemistry::OpenBabelc::OBMol_Align; *ConnectTheDots = *Chemistry::OpenBabelc::OBMol_ConnectTheDots; *PerceiveBondOrders = *Chemistry::OpenBabelc::OBMol_PerceiveBondOrders; *FindAngles = *Chemistry::OpenBabelc::OBMol_FindAngles; *FindTorsions = *Chemistry::OpenBabelc::OBMol_FindTorsions; *GetGTDVector = *Chemistry::OpenBabelc::OBMol_GetGTDVector; *GetGIVector = *Chemistry::OpenBabelc::OBMol_GetGIVector; *GetGIDVector = *Chemistry::OpenBabelc::OBMol_GetGIDVector; *Has2D = *Chemistry::OpenBabelc::OBMol_Has2D; *Has3D = *Chemistry::OpenBabelc::OBMol_Has3D; *HasNonZeroCoords = *Chemistry::OpenBabelc::OBMol_HasNonZeroCoords; *HasAromaticPerceived = *Chemistry::OpenBabelc::OBMol_HasAromaticPerceived; *HasSSSRPerceived = *Chemistry::OpenBabelc::OBMol_HasSSSRPerceived; *HasRingAtomsAndBondsPerceived = *Chemistry::OpenBabelc::OBMol_HasRingAtomsAndBondsPerceived; *HasAtomTypesPerceived = *Chemistry::OpenBabelc::OBMol_HasAtomTypesPerceived; *HasChiralityPerceived = *Chemistry::OpenBabelc::OBMol_HasChiralityPerceived; *HasPartialChargesPerceived = *Chemistry::OpenBabelc::OBMol_HasPartialChargesPerceived; *HasHybridizationPerceived = *Chemistry::OpenBabelc::OBMol_HasHybridizationPerceived; *HasImplicitValencePerceived = *Chemistry::OpenBabelc::OBMol_HasImplicitValencePerceived; *HasKekulePerceived = *Chemistry::OpenBabelc::OBMol_HasKekulePerceived; *HasClosureBondsPerceived = *Chemistry::OpenBabelc::OBMol_HasClosureBondsPerceived; *HasChainsPerceived = *Chemistry::OpenBabelc::OBMol_HasChainsPerceived; *HasHydrogensAdded = *Chemistry::OpenBabelc::OBMol_HasHydrogensAdded; *HasAromaticCorrected = *Chemistry::OpenBabelc::OBMol_HasAromaticCorrected; *IsCorrectedForPH = *Chemistry::OpenBabelc::OBMol_IsCorrectedForPH; *HasSpinMultiplicityAssigned = *Chemistry::OpenBabelc::OBMol_HasSpinMultiplicityAssigned; *IsChiral = *Chemistry::OpenBabelc::OBMol_IsChiral; *Empty = *Chemistry::OpenBabelc::OBMol_Empty; *NumConformers = *Chemistry::OpenBabelc::OBMol_NumConformers; *SetConformers = *Chemistry::OpenBabelc::OBMol_SetConformers; *AddConformer = *Chemistry::OpenBabelc::OBMol_AddConformer; *SetConformer = *Chemistry::OpenBabelc::OBMol_SetConformer; *CopyConformer = *Chemistry::OpenBabelc::OBMol_CopyConformer; *DeleteConformer = *Chemistry::OpenBabelc::OBMol_DeleteConformer; *GetConformer = *Chemistry::OpenBabelc::OBMol_GetConformer; *BeginConformer = *Chemistry::OpenBabelc::OBMol_BeginConformer; *NextConformer = *Chemistry::OpenBabelc::OBMol_NextConformer; *GetConformers = *Chemistry::OpenBabelc::OBMol_GetConformers; *BeginAtoms = *Chemistry::OpenBabelc::OBMol_BeginAtoms; *EndAtoms = *Chemistry::OpenBabelc::OBMol_EndAtoms; *BeginBonds = *Chemistry::OpenBabelc::OBMol_BeginBonds; *EndBonds = *Chemistry::OpenBabelc::OBMol_EndBonds; *BeginResidues = *Chemistry::OpenBabelc::OBMol_BeginResidues; *EndResidues = *Chemistry::OpenBabelc::OBMol_EndResidues; *BeginAtom = *Chemistry::OpenBabelc::OBMol_BeginAtom; *NextAtom = *Chemistry::OpenBabelc::OBMol_NextAtom; *BeginBond = *Chemistry::OpenBabelc::OBMol_BeginBond; *NextBond = *Chemistry::OpenBabelc::OBMol_NextBond; *BeginResidue = *Chemistry::OpenBabelc::OBMol_BeginResidue; *NextResidue = *Chemistry::OpenBabelc::OBMol_NextResidue; *BeginInternalCoord = *Chemistry::OpenBabelc::OBMol_BeginInternalCoord; *NextInternalCoord = *Chemistry::OpenBabelc::OBMol_NextInternalCoord; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBRing ############## package Chemistry::OpenBabel::OBRing; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig__path_get = *Chemistry::OpenBabelc::OBRing__path_get; *swig__path_set = *Chemistry::OpenBabelc::OBRing__path_set; *swig__pathset_get = *Chemistry::OpenBabelc::OBRing__pathset_get; *swig__pathset_set = *Chemistry::OpenBabelc::OBRing__pathset_set; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBRing(@_); bless $self, $pkg if defined($self); } *Size = *Chemistry::OpenBabelc::OBRing_Size; *PathSize = *Chemistry::OpenBabelc::OBRing_PathSize; *IsAromatic = *Chemistry::OpenBabelc::OBRing_IsAromatic; *IsMember = *Chemistry::OpenBabelc::OBRing_IsMember; *IsInRing = *Chemistry::OpenBabelc::OBRing_IsInRing; *SetParent = *Chemistry::OpenBabelc::OBRing_SetParent; *GetParent = *Chemistry::OpenBabelc::OBRing_GetParent; *findCenterAndNormal = *Chemistry::OpenBabelc::OBRing_findCenterAndNormal; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBRing($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBRingSearch ############## package Chemistry::OpenBabel::OBRingSearch; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBRingSearch(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBRingSearch($self); delete $OWNER{$self}; } } *SortRings = *Chemistry::OpenBabelc::OBRingSearch_SortRings; *RemoveRedundant = *Chemistry::OpenBabelc::OBRingSearch_RemoveRedundant; *AddRingFromClosure = *Chemistry::OpenBabelc::OBRingSearch_AddRingFromClosure; *SaveUniqueRing = *Chemistry::OpenBabelc::OBRingSearch_SaveUniqueRing; *WriteRings = *Chemistry::OpenBabelc::OBRingSearch_WriteRings; *BeginRings = *Chemistry::OpenBabelc::OBRingSearch_BeginRings; *EndRings = *Chemistry::OpenBabelc::OBRingSearch_EndRings; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBRTree ############## package Chemistry::OpenBabel::OBRTree; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBRTree(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBRTree($self); delete $OWNER{$self}; } } *GetAtomIdx = *Chemistry::OpenBabelc::OBRTree_GetAtomIdx; *PathToRoot = *Chemistry::OpenBabelc::OBRTree_PathToRoot; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBSmartsPattern ############## package Chemistry::OpenBabel::OBSmartsPattern; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBSmartsPattern($self); delete $OWNER{$self}; } } sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBSmartsPattern(@_); bless $self, $pkg if defined($self); } *Init = *Chemistry::OpenBabelc::OBSmartsPattern_Init; *GetSMARTS = *Chemistry::OpenBabelc::OBSmartsPattern_GetSMARTS; *Empty = *Chemistry::OpenBabelc::OBSmartsPattern_Empty; *IsValid = *Chemistry::OpenBabelc::OBSmartsPattern_IsValid; *NumAtoms = *Chemistry::OpenBabelc::OBSmartsPattern_NumAtoms; *NumBonds = *Chemistry::OpenBabelc::OBSmartsPattern_NumBonds; *GetBond = *Chemistry::OpenBabelc::OBSmartsPattern_GetBond; *GetAtomicNum = *Chemistry::OpenBabelc::OBSmartsPattern_GetAtomicNum; *GetCharge = *Chemistry::OpenBabelc::OBSmartsPattern_GetCharge; *GetVectorBinding = *Chemistry::OpenBabelc::OBSmartsPattern_GetVectorBinding; *Match = *Chemistry::OpenBabelc::OBSmartsPattern_Match; *RestrictedMatch = *Chemistry::OpenBabelc::OBSmartsPattern_RestrictedMatch; *NumMatches = *Chemistry::OpenBabelc::OBSmartsPattern_NumMatches; *GetMapList = *Chemistry::OpenBabelc::OBSmartsPattern_GetMapList; *BeginMList = *Chemistry::OpenBabelc::OBSmartsPattern_BeginMList; *EndMList = *Chemistry::OpenBabelc::OBSmartsPattern_EndMList; *GetUMapList = *Chemistry::OpenBabelc::OBSmartsPattern_GetUMapList; *WriteMapList = *Chemistry::OpenBabelc::OBSmartsPattern_WriteMapList; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBSSMatch ############## package Chemistry::OpenBabel::OBSSMatch; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBSSMatch(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBSSMatch($self); delete $OWNER{$self}; } } *Match = *Chemistry::OpenBabelc::OBSSMatch_Match; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBFingerprint ############## package Chemistry::OpenBabel::OBFingerprint; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *Iter = *Chemistry::OpenBabelc::OBFingerprint_Iter; *FindDefaultType = *Chemistry::OpenBabelc::OBFingerprint_FindDefaultType; *FindType = *Chemistry::OpenBabelc::OBFingerprint_FindType; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBFingerprint($self); delete $OWNER{$self}; } } *SetBit = *Chemistry::OpenBabelc::OBFingerprint_SetBit; *Fold = *Chemistry::OpenBabelc::OBFingerprint_Fold; *GetFingerprint = *Chemistry::OpenBabelc::OBFingerprint_GetFingerprint; *Description = *Chemistry::OpenBabelc::OBFingerprint_Description; *FPT_UNIQUEBITS = *Chemistry::OpenBabelc::OBFingerprint_FPT_UNIQUEBITS; *Flags = *Chemistry::OpenBabelc::OBFingerprint_Flags; *Tanimoto = *Chemistry::OpenBabelc::OBFingerprint_Tanimoto; *Getbitsperint = *Chemistry::OpenBabelc::OBFingerprint_Getbitsperint; *FindFingerprint = *Chemistry::OpenBabelc::OBFingerprint_FindFingerprint; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::FptIndexHeader ############## package Chemistry::OpenBabel::FptIndexHeader; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig_headerlength_get = *Chemistry::OpenBabelc::FptIndexHeader_headerlength_get; *swig_headerlength_set = *Chemistry::OpenBabelc::FptIndexHeader_headerlength_set; *swig_nEntries_get = *Chemistry::OpenBabelc::FptIndexHeader_nEntries_get; *swig_nEntries_set = *Chemistry::OpenBabelc::FptIndexHeader_nEntries_set; *swig_words_get = *Chemistry::OpenBabelc::FptIndexHeader_words_get; *swig_words_set = *Chemistry::OpenBabelc::FptIndexHeader_words_set; *swig_fpid_get = *Chemistry::OpenBabelc::FptIndexHeader_fpid_get; *swig_fpid_set = *Chemistry::OpenBabelc::FptIndexHeader_fpid_set; *swig_datafilename_get = *Chemistry::OpenBabelc::FptIndexHeader_datafilename_get; *swig_datafilename_set = *Chemistry::OpenBabelc::FptIndexHeader_datafilename_set; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_FptIndexHeader(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_FptIndexHeader($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::FptIndex ############## package Chemistry::OpenBabel::FptIndex; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig_header_get = *Chemistry::OpenBabelc::FptIndex_header_get; *swig_header_set = *Chemistry::OpenBabelc::FptIndex_header_set; *swig_fptdata_get = *Chemistry::OpenBabelc::FptIndex_fptdata_get; *swig_fptdata_set = *Chemistry::OpenBabelc::FptIndex_fptdata_set; *swig_seekdata_get = *Chemistry::OpenBabelc::FptIndex_seekdata_get; *swig_seekdata_set = *Chemistry::OpenBabelc::FptIndex_seekdata_set; *Read = *Chemistry::OpenBabelc::FptIndex_Read; *CheckFP = *Chemistry::OpenBabelc::FptIndex_CheckFP; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_FptIndex(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_FptIndex($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::FastSearch ############## package Chemistry::OpenBabel::FastSearch; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *ReadIndexFile = *Chemistry::OpenBabelc::FastSearch_ReadIndexFile; *ReadIndex = *Chemistry::OpenBabelc::FastSearch_ReadIndex; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_FastSearch($self); delete $OWNER{$self}; } } *Find = *Chemistry::OpenBabelc::FastSearch_Find; *FindMatch = *Chemistry::OpenBabelc::FastSearch_FindMatch; *FindSimilar = *Chemistry::OpenBabelc::FastSearch_FindSimilar; *GetFingerprint = *Chemistry::OpenBabelc::FastSearch_GetFingerprint; *GetIndexHeader = *Chemistry::OpenBabelc::FastSearch_GetIndexHeader; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_FastSearch(@_); bless $self, $pkg if defined($self); } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::FastSearchIndexer ############## package Chemistry::OpenBabel::FastSearchIndexer; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_FastSearchIndexer(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_FastSearchIndexer($self); delete $OWNER{$self}; } } *Add = *Chemistry::OpenBabelc::FastSearchIndexer_Add; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBFFParameter ############## package Chemistry::OpenBabel::OBFFParameter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig_a_get = *Chemistry::OpenBabelc::OBFFParameter_a_get; *swig_a_set = *Chemistry::OpenBabelc::OBFFParameter_a_set; *swig_b_get = *Chemistry::OpenBabelc::OBFFParameter_b_get; *swig_b_set = *Chemistry::OpenBabelc::OBFFParameter_b_set; *swig_c_get = *Chemistry::OpenBabelc::OBFFParameter_c_get; *swig_c_set = *Chemistry::OpenBabelc::OBFFParameter_c_set; *swig_d_get = *Chemistry::OpenBabelc::OBFFParameter_d_get; *swig_d_set = *Chemistry::OpenBabelc::OBFFParameter_d_set; *swig__a_get = *Chemistry::OpenBabelc::OBFFParameter__a_get; *swig__a_set = *Chemistry::OpenBabelc::OBFFParameter__a_set; *swig__b_get = *Chemistry::OpenBabelc::OBFFParameter__b_get; *swig__b_set = *Chemistry::OpenBabelc::OBFFParameter__b_set; *swig__c_get = *Chemistry::OpenBabelc::OBFFParameter__c_get; *swig__c_set = *Chemistry::OpenBabelc::OBFFParameter__c_set; *swig__d_get = *Chemistry::OpenBabelc::OBFFParameter__d_get; *swig__d_set = *Chemistry::OpenBabelc::OBFFParameter__d_set; *swig_ipar1_get = *Chemistry::OpenBabelc::OBFFParameter_ipar1_get; *swig_ipar1_set = *Chemistry::OpenBabelc::OBFFParameter_ipar1_set; *swig_ipar2_get = *Chemistry::OpenBabelc::OBFFParameter_ipar2_get; *swig_ipar2_set = *Chemistry::OpenBabelc::OBFFParameter_ipar2_set; *swig_ipar3_get = *Chemistry::OpenBabelc::OBFFParameter_ipar3_get; *swig_ipar3_set = *Chemistry::OpenBabelc::OBFFParameter_ipar3_set; *swig_ipar4_get = *Chemistry::OpenBabelc::OBFFParameter_ipar4_get; *swig_ipar4_set = *Chemistry::OpenBabelc::OBFFParameter_ipar4_set; *swig_ipar5_get = *Chemistry::OpenBabelc::OBFFParameter_ipar5_get; *swig_ipar5_set = *Chemistry::OpenBabelc::OBFFParameter_ipar5_set; *swig_dpar1_get = *Chemistry::OpenBabelc::OBFFParameter_dpar1_get; *swig_dpar1_set = *Chemistry::OpenBabelc::OBFFParameter_dpar1_set; *swig_dpar2_get = *Chemistry::OpenBabelc::OBFFParameter_dpar2_get; *swig_dpar2_set = *Chemistry::OpenBabelc::OBFFParameter_dpar2_set; *swig_dpar3_get = *Chemistry::OpenBabelc::OBFFParameter_dpar3_get; *swig_dpar3_set = *Chemistry::OpenBabelc::OBFFParameter_dpar3_set; *swig_dpar4_get = *Chemistry::OpenBabelc::OBFFParameter_dpar4_get; *swig_dpar4_set = *Chemistry::OpenBabelc::OBFFParameter_dpar4_set; *swig_dpar5_get = *Chemistry::OpenBabelc::OBFFParameter_dpar5_get; *swig_dpar5_set = *Chemistry::OpenBabelc::OBFFParameter_dpar5_set; *clear = *Chemistry::OpenBabelc::OBFFParameter_clear; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBFFParameter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBFFParameter($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBFFCalculation ############## package Chemistry::OpenBabel::OBFFCalculation; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); *swig_energy_get = *Chemistry::OpenBabelc::OBFFCalculation_energy_get; *swig_energy_set = *Chemistry::OpenBabelc::OBFFCalculation_energy_set; *swig_grada_get = *Chemistry::OpenBabelc::OBFFCalculation_grada_get; *swig_grada_set = *Chemistry::OpenBabelc::OBFFCalculation_grada_set; *swig_gradb_get = *Chemistry::OpenBabelc::OBFFCalculation_gradb_get; *swig_gradb_set = *Chemistry::OpenBabelc::OBFFCalculation_gradb_set; *swig_gradc_get = *Chemistry::OpenBabelc::OBFFCalculation_gradc_get; *swig_gradc_set = *Chemistry::OpenBabelc::OBFFCalculation_gradc_set; *swig_gradd_get = *Chemistry::OpenBabelc::OBFFCalculation_gradd_get; *swig_gradd_set = *Chemistry::OpenBabelc::OBFFCalculation_gradd_set; *swig_a_get = *Chemistry::OpenBabelc::OBFFCalculation_a_get; *swig_a_set = *Chemistry::OpenBabelc::OBFFCalculation_a_set; *swig_b_get = *Chemistry::OpenBabelc::OBFFCalculation_b_get; *swig_b_set = *Chemistry::OpenBabelc::OBFFCalculation_b_set; *swig_c_get = *Chemistry::OpenBabelc::OBFFCalculation_c_get; *swig_c_set = *Chemistry::OpenBabelc::OBFFCalculation_c_set; *swig_d_get = *Chemistry::OpenBabelc::OBFFCalculation_d_get; *swig_d_set = *Chemistry::OpenBabelc::OBFFCalculation_d_set; sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBFFCalculation(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBFFCalculation($self); delete $OWNER{$self}; } } *Compute = *Chemistry::OpenBabelc::OBFFCalculation_Compute; *GetEnergy = *Chemistry::OpenBabelc::OBFFCalculation_GetEnergy; *GetGradient = *Chemistry::OpenBabelc::OBFFCalculation_GetGradient; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBForceField ############## package Chemistry::OpenBabel::OBForceField; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBForceField(@_); bless $self, $pkg if defined($self); } *Iter = *Chemistry::OpenBabelc::OBForceField_Iter; *FindDefaultType = *Chemistry::OpenBabelc::OBForceField_FindDefaultType; *FindType = *Chemistry::OpenBabelc::OBForceField_FindType; sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBForceField($self); delete $OWNER{$self}; } } *FindForceField = *Chemistry::OpenBabelc::OBForceField_FindForceField; *GetUnit = *Chemistry::OpenBabelc::OBForceField_GetUnit; *Setup = *Chemistry::OpenBabelc::OBForceField_Setup; *UpdateCoordinates = *Chemistry::OpenBabelc::OBForceField_UpdateCoordinates; *UpdateConformers = *Chemistry::OpenBabelc::OBForceField_UpdateConformers; *OBFFLog = *Chemistry::OpenBabelc::OBForceField_OBFFLog; *Energy = *Chemistry::OpenBabelc::OBForceField_Energy; *E_Bond = *Chemistry::OpenBabelc::OBForceField_E_Bond; *E_Angle = *Chemistry::OpenBabelc::OBForceField_E_Angle; *E_StrBnd = *Chemistry::OpenBabelc::OBForceField_E_StrBnd; *E_Torsion = *Chemistry::OpenBabelc::OBForceField_E_Torsion; *E_OOP = *Chemistry::OpenBabelc::OBForceField_E_OOP; *E_VDW = *Chemistry::OpenBabelc::OBForceField_E_VDW; *E_Electrostatic = *Chemistry::OpenBabelc::OBForceField_E_Electrostatic; *SetLogFile = *Chemistry::OpenBabelc::OBForceField_SetLogFile; *SetLogLevel = *Chemistry::OpenBabelc::OBForceField_SetLogLevel; *GetLogLevel = *Chemistry::OpenBabelc::OBForceField_GetLogLevel; *SystematicRotorSearch = *Chemistry::OpenBabelc::OBForceField_SystematicRotorSearch; *LineSearch = *Chemistry::OpenBabelc::OBForceField_LineSearch; *SteepestDescent = *Chemistry::OpenBabelc::OBForceField_SteepestDescent; *SteepestDescentInitialize = *Chemistry::OpenBabelc::OBForceField_SteepestDescentInitialize; *SteepestDescentTakeNSteps = *Chemistry::OpenBabelc::OBForceField_SteepestDescentTakeNSteps; *ConjugateGradients = *Chemistry::OpenBabelc::OBForceField_ConjugateGradients; *ConjugateGradientsInitialize = *Chemistry::OpenBabelc::OBForceField_ConjugateGradientsInitialize; *ConjugateGradientsTakeNSteps = *Chemistry::OpenBabelc::OBForceField_ConjugateGradientsTakeNSteps; *Validate = *Chemistry::OpenBabelc::OBForceField_Validate; *ValidateGradients = *Chemistry::OpenBabelc::OBForceField_ValidateGradients; *ValidateGradientError = *Chemistry::OpenBabelc::OBForceField_ValidateGradientError; *VectorLengthDerivative = *Chemistry::OpenBabelc::OBForceField_VectorLengthDerivative; *VectorAngleDerivative = *Chemistry::OpenBabelc::OBForceField_VectorAngleDerivative; *VectorTorsionDerivative = *Chemistry::OpenBabelc::OBForceField_VectorTorsionDerivative; *kludge = *Chemistry::OpenBabelc::OBForceField_kludge; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBGroupContrib ############## package Chemistry::OpenBabel::OBGroupContrib; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBGroupContrib(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBGroupContrib($self); delete $OWNER{$self}; } } sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBLogP ############## package Chemistry::OpenBabel::OBLogP; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGroupContrib Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBLogP(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBLogP($self); delete $OWNER{$self}; } } *Predict = *Chemistry::OpenBabelc::OBLogP_Predict; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBPSA ############## package Chemistry::OpenBabel::OBPSA; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGroupContrib Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBPSA(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBPSA($self); delete $OWNER{$self}; } } *Predict = *Chemistry::OpenBabelc::OBPSA_Predict; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMR ############## package Chemistry::OpenBabel::OBMR; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel::OBGroupContrib Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMR(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMR($self); delete $OWNER{$self}; } } *Predict = *Chemistry::OpenBabelc::OBMR_Predict; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolAtomIter ############## package Chemistry::OpenBabel::OBMolAtomIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolAtomIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolAtomIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolAtomIter_good; *inc = *Chemistry::OpenBabelc::OBMolAtomIter_inc; *deref = *Chemistry::OpenBabelc::OBMolAtomIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBMolAtomIter___ref__; *swig_Visit_get = *Chemistry::OpenBabelc::OBMolAtomIter_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBMolAtomIter_Visit_set; *Clear = *Chemistry::OpenBabelc::OBMolAtomIter_Clear; *SetIdx = *Chemistry::OpenBabelc::OBMolAtomIter_SetIdx; *SetHyb = *Chemistry::OpenBabelc::OBMolAtomIter_SetHyb; *SetAtomicNum = *Chemistry::OpenBabelc::OBMolAtomIter_SetAtomicNum; *SetIsotope = *Chemistry::OpenBabelc::OBMolAtomIter_SetIsotope; *SetImplicitValence = *Chemistry::OpenBabelc::OBMolAtomIter_SetImplicitValence; *IncrementImplicitValence = *Chemistry::OpenBabelc::OBMolAtomIter_IncrementImplicitValence; *DecrementImplicitValence = *Chemistry::OpenBabelc::OBMolAtomIter_DecrementImplicitValence; *SetFormalCharge = *Chemistry::OpenBabelc::OBMolAtomIter_SetFormalCharge; *SetSpinMultiplicity = *Chemistry::OpenBabelc::OBMolAtomIter_SetSpinMultiplicity; *SetType = *Chemistry::OpenBabelc::OBMolAtomIter_SetType; *SetPartialCharge = *Chemistry::OpenBabelc::OBMolAtomIter_SetPartialCharge; *SetVector = *Chemistry::OpenBabelc::OBMolAtomIter_SetVector; *SetCoordPtr = *Chemistry::OpenBabelc::OBMolAtomIter_SetCoordPtr; *SetResidue = *Chemistry::OpenBabelc::OBMolAtomIter_SetResidue; *SetParent = *Chemistry::OpenBabelc::OBMolAtomIter_SetParent; *SetAromatic = *Chemistry::OpenBabelc::OBMolAtomIter_SetAromatic; *UnsetAromatic = *Chemistry::OpenBabelc::OBMolAtomIter_UnsetAromatic; *SetClockwiseStereo = *Chemistry::OpenBabelc::OBMolAtomIter_SetClockwiseStereo; *SetAntiClockwiseStereo = *Chemistry::OpenBabelc::OBMolAtomIter_SetAntiClockwiseStereo; *SetPositiveStereo = *Chemistry::OpenBabelc::OBMolAtomIter_SetPositiveStereo; *SetNegativeStereo = *Chemistry::OpenBabelc::OBMolAtomIter_SetNegativeStereo; *UnsetStereo = *Chemistry::OpenBabelc::OBMolAtomIter_UnsetStereo; *SetInRing = *Chemistry::OpenBabelc::OBMolAtomIter_SetInRing; *SetChiral = *Chemistry::OpenBabelc::OBMolAtomIter_SetChiral; *ClearCoordPtr = *Chemistry::OpenBabelc::OBMolAtomIter_ClearCoordPtr; *GetFormalCharge = *Chemistry::OpenBabelc::OBMolAtomIter_GetFormalCharge; *GetAtomicNum = *Chemistry::OpenBabelc::OBMolAtomIter_GetAtomicNum; *GetIsotope = *Chemistry::OpenBabelc::OBMolAtomIter_GetIsotope; *GetSpinMultiplicity = *Chemistry::OpenBabelc::OBMolAtomIter_GetSpinMultiplicity; *GetAtomicMass = *Chemistry::OpenBabelc::OBMolAtomIter_GetAtomicMass; *GetExactMass = *Chemistry::OpenBabelc::OBMolAtomIter_GetExactMass; *GetIdx = *Chemistry::OpenBabelc::OBMolAtomIter_GetIdx; *GetCoordinateIdx = *Chemistry::OpenBabelc::OBMolAtomIter_GetCoordinateIdx; *GetCIdx = *Chemistry::OpenBabelc::OBMolAtomIter_GetCIdx; *GetValence = *Chemistry::OpenBabelc::OBMolAtomIter_GetValence; *GetHyb = *Chemistry::OpenBabelc::OBMolAtomIter_GetHyb; *GetImplicitValence = *Chemistry::OpenBabelc::OBMolAtomIter_GetImplicitValence; *GetHvyValence = *Chemistry::OpenBabelc::OBMolAtomIter_GetHvyValence; *GetHeteroValence = *Chemistry::OpenBabelc::OBMolAtomIter_GetHeteroValence; *GetType = *Chemistry::OpenBabelc::OBMolAtomIter_GetType; *GetX = *Chemistry::OpenBabelc::OBMolAtomIter_GetX; *GetY = *Chemistry::OpenBabelc::OBMolAtomIter_GetY; *GetZ = *Chemistry::OpenBabelc::OBMolAtomIter_GetZ; *x = *Chemistry::OpenBabelc::OBMolAtomIter_x; *y = *Chemistry::OpenBabelc::OBMolAtomIter_y; *z = *Chemistry::OpenBabelc::OBMolAtomIter_z; *GetCoordinate = *Chemistry::OpenBabelc::OBMolAtomIter_GetCoordinate; *GetVector = *Chemistry::OpenBabelc::OBMolAtomIter_GetVector; *GetPartialCharge = *Chemistry::OpenBabelc::OBMolAtomIter_GetPartialCharge; *GetResidue = *Chemistry::OpenBabelc::OBMolAtomIter_GetResidue; *GetParent = *Chemistry::OpenBabelc::OBMolAtomIter_GetParent; *GetNewBondVector = *Chemistry::OpenBabelc::OBMolAtomIter_GetNewBondVector; *GetBond = *Chemistry::OpenBabelc::OBMolAtomIter_GetBond; *GetNextAtom = *Chemistry::OpenBabelc::OBMolAtomIter_GetNextAtom; *BeginBonds = *Chemistry::OpenBabelc::OBMolAtomIter_BeginBonds; *EndBonds = *Chemistry::OpenBabelc::OBMolAtomIter_EndBonds; *BeginBond = *Chemistry::OpenBabelc::OBMolAtomIter_BeginBond; *NextBond = *Chemistry::OpenBabelc::OBMolAtomIter_NextBond; *BeginNbrAtom = *Chemistry::OpenBabelc::OBMolAtomIter_BeginNbrAtom; *NextNbrAtom = *Chemistry::OpenBabelc::OBMolAtomIter_NextNbrAtom; *GetDistance = *Chemistry::OpenBabelc::OBMolAtomIter_GetDistance; *GetAngle = *Chemistry::OpenBabelc::OBMolAtomIter_GetAngle; *NewResidue = *Chemistry::OpenBabelc::OBMolAtomIter_NewResidue; *AddResidue = *Chemistry::OpenBabelc::OBMolAtomIter_AddResidue; *DeleteResidue = *Chemistry::OpenBabelc::OBMolAtomIter_DeleteResidue; *AddBond = *Chemistry::OpenBabelc::OBMolAtomIter_AddBond; *InsertBond = *Chemistry::OpenBabelc::OBMolAtomIter_InsertBond; *DeleteBond = *Chemistry::OpenBabelc::OBMolAtomIter_DeleteBond; *ClearBond = *Chemistry::OpenBabelc::OBMolAtomIter_ClearBond; *HtoMethyl = *Chemistry::OpenBabelc::OBMolAtomIter_HtoMethyl; *SetHybAndGeom = *Chemistry::OpenBabelc::OBMolAtomIter_SetHybAndGeom; *ForceNoH = *Chemistry::OpenBabelc::OBMolAtomIter_ForceNoH; *HasNoHForced = *Chemistry::OpenBabelc::OBMolAtomIter_HasNoHForced; *CountFreeOxygens = *Chemistry::OpenBabelc::OBMolAtomIter_CountFreeOxygens; *ImplicitHydrogenCount = *Chemistry::OpenBabelc::OBMolAtomIter_ImplicitHydrogenCount; *ExplicitHydrogenCount = *Chemistry::OpenBabelc::OBMolAtomIter_ExplicitHydrogenCount; *MemberOfRingCount = *Chemistry::OpenBabelc::OBMolAtomIter_MemberOfRingCount; *MemberOfRingSize = *Chemistry::OpenBabelc::OBMolAtomIter_MemberOfRingSize; *CountRingBonds = *Chemistry::OpenBabelc::OBMolAtomIter_CountRingBonds; *SmallestBondAngle = *Chemistry::OpenBabelc::OBMolAtomIter_SmallestBondAngle; *AverageBondAngle = *Chemistry::OpenBabelc::OBMolAtomIter_AverageBondAngle; *BOSum = *Chemistry::OpenBabelc::OBMolAtomIter_BOSum; *KBOSum = *Chemistry::OpenBabelc::OBMolAtomIter_KBOSum; *HasResidue = *Chemistry::OpenBabelc::OBMolAtomIter_HasResidue; *IsHydrogen = *Chemistry::OpenBabelc::OBMolAtomIter_IsHydrogen; *IsCarbon = *Chemistry::OpenBabelc::OBMolAtomIter_IsCarbon; *IsNitrogen = *Chemistry::OpenBabelc::OBMolAtomIter_IsNitrogen; *IsOxygen = *Chemistry::OpenBabelc::OBMolAtomIter_IsOxygen; *IsSulfur = *Chemistry::OpenBabelc::OBMolAtomIter_IsSulfur; *IsPhosphorus = *Chemistry::OpenBabelc::OBMolAtomIter_IsPhosphorus; *IsAromatic = *Chemistry::OpenBabelc::OBMolAtomIter_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBMolAtomIter_IsInRing; *IsInRingSize = *Chemistry::OpenBabelc::OBMolAtomIter_IsInRingSize; *IsHeteroatom = *Chemistry::OpenBabelc::OBMolAtomIter_IsHeteroatom; *IsNotCorH = *Chemistry::OpenBabelc::OBMolAtomIter_IsNotCorH; *IsConnected = *Chemistry::OpenBabelc::OBMolAtomIter_IsConnected; *IsOneThree = *Chemistry::OpenBabelc::OBMolAtomIter_IsOneThree; *IsOneFour = *Chemistry::OpenBabelc::OBMolAtomIter_IsOneFour; *IsCarboxylOxygen = *Chemistry::OpenBabelc::OBMolAtomIter_IsCarboxylOxygen; *IsPhosphateOxygen = *Chemistry::OpenBabelc::OBMolAtomIter_IsPhosphateOxygen; *IsSulfateOxygen = *Chemistry::OpenBabelc::OBMolAtomIter_IsSulfateOxygen; *IsNitroOxygen = *Chemistry::OpenBabelc::OBMolAtomIter_IsNitroOxygen; *IsAmideNitrogen = *Chemistry::OpenBabelc::OBMolAtomIter_IsAmideNitrogen; *IsPolarHydrogen = *Chemistry::OpenBabelc::OBMolAtomIter_IsPolarHydrogen; *IsNonPolarHydrogen = *Chemistry::OpenBabelc::OBMolAtomIter_IsNonPolarHydrogen; *IsAromaticNOxide = *Chemistry::OpenBabelc::OBMolAtomIter_IsAromaticNOxide; *IsChiral = *Chemistry::OpenBabelc::OBMolAtomIter_IsChiral; *IsAxial = *Chemistry::OpenBabelc::OBMolAtomIter_IsAxial; *IsClockwise = *Chemistry::OpenBabelc::OBMolAtomIter_IsClockwise; *IsAntiClockwise = *Chemistry::OpenBabelc::OBMolAtomIter_IsAntiClockwise; *IsPositiveStereo = *Chemistry::OpenBabelc::OBMolAtomIter_IsPositiveStereo; *IsNegativeStereo = *Chemistry::OpenBabelc::OBMolAtomIter_IsNegativeStereo; *HasChiralitySpecified = *Chemistry::OpenBabelc::OBMolAtomIter_HasChiralitySpecified; *HasChiralVolume = *Chemistry::OpenBabelc::OBMolAtomIter_HasChiralVolume; *IsHbondAcceptor = *Chemistry::OpenBabelc::OBMolAtomIter_IsHbondAcceptor; *IsHbondDonor = *Chemistry::OpenBabelc::OBMolAtomIter_IsHbondDonor; *IsHbondDonorH = *Chemistry::OpenBabelc::OBMolAtomIter_IsHbondDonorH; *HasAlphaBetaUnsat = *Chemistry::OpenBabelc::OBMolAtomIter_HasAlphaBetaUnsat; *HasBondOfOrder = *Chemistry::OpenBabelc::OBMolAtomIter_HasBondOfOrder; *CountBondsOfOrder = *Chemistry::OpenBabelc::OBMolAtomIter_CountBondsOfOrder; *HasNonSingleBond = *Chemistry::OpenBabelc::OBMolAtomIter_HasNonSingleBond; *HasSingleBond = *Chemistry::OpenBabelc::OBMolAtomIter_HasSingleBond; *HasDoubleBond = *Chemistry::OpenBabelc::OBMolAtomIter_HasDoubleBond; *HasAromaticBond = *Chemistry::OpenBabelc::OBMolAtomIter_HasAromaticBond; *MatchesSMARTS = *Chemistry::OpenBabelc::OBMolAtomIter_MatchesSMARTS; *DoTransformations = *Chemistry::OpenBabelc::OBMolAtomIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBMolAtomIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBMolAtomIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBMolAtomIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBMolAtomIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBMolAtomIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBMolAtomIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBMolAtomIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBMolAtomIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolAtomDFSIter ############## package Chemistry::OpenBabel::OBMolAtomDFSIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolAtomDFSIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolAtomDFSIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolAtomDFSIter_good; *inc = *Chemistry::OpenBabelc::OBMolAtomDFSIter_inc; *deref = *Chemistry::OpenBabelc::OBMolAtomDFSIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBMolAtomDFSIter___ref__; *next = *Chemistry::OpenBabelc::OBMolAtomDFSIter_next; *swig_Visit_get = *Chemistry::OpenBabelc::OBMolAtomDFSIter_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBMolAtomDFSIter_Visit_set; *Clear = *Chemistry::OpenBabelc::OBMolAtomDFSIter_Clear; *SetIdx = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetIdx; *SetHyb = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetHyb; *SetAtomicNum = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetAtomicNum; *SetIsotope = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetIsotope; *SetImplicitValence = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetImplicitValence; *IncrementImplicitValence = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IncrementImplicitValence; *DecrementImplicitValence = *Chemistry::OpenBabelc::OBMolAtomDFSIter_DecrementImplicitValence; *SetFormalCharge = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetFormalCharge; *SetSpinMultiplicity = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetSpinMultiplicity; *SetType = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetType; *SetPartialCharge = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetPartialCharge; *SetVector = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetVector; *SetCoordPtr = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetCoordPtr; *SetResidue = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetResidue; *SetParent = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetParent; *SetAromatic = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetAromatic; *UnsetAromatic = *Chemistry::OpenBabelc::OBMolAtomDFSIter_UnsetAromatic; *SetClockwiseStereo = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetClockwiseStereo; *SetAntiClockwiseStereo = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetAntiClockwiseStereo; *SetPositiveStereo = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetPositiveStereo; *SetNegativeStereo = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetNegativeStereo; *UnsetStereo = *Chemistry::OpenBabelc::OBMolAtomDFSIter_UnsetStereo; *SetInRing = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetInRing; *SetChiral = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetChiral; *ClearCoordPtr = *Chemistry::OpenBabelc::OBMolAtomDFSIter_ClearCoordPtr; *GetFormalCharge = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetFormalCharge; *GetAtomicNum = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetAtomicNum; *GetIsotope = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetIsotope; *GetSpinMultiplicity = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetSpinMultiplicity; *GetAtomicMass = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetAtomicMass; *GetExactMass = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetExactMass; *GetIdx = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetIdx; *GetCoordinateIdx = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetCoordinateIdx; *GetCIdx = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetCIdx; *GetValence = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetValence; *GetHyb = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetHyb; *GetImplicitValence = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetImplicitValence; *GetHvyValence = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetHvyValence; *GetHeteroValence = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetHeteroValence; *GetType = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetType; *GetX = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetX; *GetY = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetY; *GetZ = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetZ; *x = *Chemistry::OpenBabelc::OBMolAtomDFSIter_x; *y = *Chemistry::OpenBabelc::OBMolAtomDFSIter_y; *z = *Chemistry::OpenBabelc::OBMolAtomDFSIter_z; *GetCoordinate = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetCoordinate; *GetVector = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetVector; *GetPartialCharge = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetPartialCharge; *GetResidue = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetResidue; *GetParent = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetParent; *GetNewBondVector = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetNewBondVector; *GetBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetBond; *GetNextAtom = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetNextAtom; *BeginBonds = *Chemistry::OpenBabelc::OBMolAtomDFSIter_BeginBonds; *EndBonds = *Chemistry::OpenBabelc::OBMolAtomDFSIter_EndBonds; *BeginBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_BeginBond; *NextBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_NextBond; *BeginNbrAtom = *Chemistry::OpenBabelc::OBMolAtomDFSIter_BeginNbrAtom; *NextNbrAtom = *Chemistry::OpenBabelc::OBMolAtomDFSIter_NextNbrAtom; *GetDistance = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetDistance; *GetAngle = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetAngle; *NewResidue = *Chemistry::OpenBabelc::OBMolAtomDFSIter_NewResidue; *AddResidue = *Chemistry::OpenBabelc::OBMolAtomDFSIter_AddResidue; *DeleteResidue = *Chemistry::OpenBabelc::OBMolAtomDFSIter_DeleteResidue; *AddBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_AddBond; *InsertBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_InsertBond; *DeleteBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_DeleteBond; *ClearBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_ClearBond; *HtoMethyl = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HtoMethyl; *SetHybAndGeom = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetHybAndGeom; *ForceNoH = *Chemistry::OpenBabelc::OBMolAtomDFSIter_ForceNoH; *HasNoHForced = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasNoHForced; *CountFreeOxygens = *Chemistry::OpenBabelc::OBMolAtomDFSIter_CountFreeOxygens; *ImplicitHydrogenCount = *Chemistry::OpenBabelc::OBMolAtomDFSIter_ImplicitHydrogenCount; *ExplicitHydrogenCount = *Chemistry::OpenBabelc::OBMolAtomDFSIter_ExplicitHydrogenCount; *MemberOfRingCount = *Chemistry::OpenBabelc::OBMolAtomDFSIter_MemberOfRingCount; *MemberOfRingSize = *Chemistry::OpenBabelc::OBMolAtomDFSIter_MemberOfRingSize; *CountRingBonds = *Chemistry::OpenBabelc::OBMolAtomDFSIter_CountRingBonds; *SmallestBondAngle = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SmallestBondAngle; *AverageBondAngle = *Chemistry::OpenBabelc::OBMolAtomDFSIter_AverageBondAngle; *BOSum = *Chemistry::OpenBabelc::OBMolAtomDFSIter_BOSum; *KBOSum = *Chemistry::OpenBabelc::OBMolAtomDFSIter_KBOSum; *HasResidue = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasResidue; *IsHydrogen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsHydrogen; *IsCarbon = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsCarbon; *IsNitrogen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsNitrogen; *IsOxygen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsOxygen; *IsSulfur = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsSulfur; *IsPhosphorus = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsPhosphorus; *IsAromatic = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsInRing; *IsInRingSize = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsInRingSize; *IsHeteroatom = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsHeteroatom; *IsNotCorH = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsNotCorH; *IsConnected = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsConnected; *IsOneThree = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsOneThree; *IsOneFour = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsOneFour; *IsCarboxylOxygen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsCarboxylOxygen; *IsPhosphateOxygen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsPhosphateOxygen; *IsSulfateOxygen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsSulfateOxygen; *IsNitroOxygen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsNitroOxygen; *IsAmideNitrogen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsAmideNitrogen; *IsPolarHydrogen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsPolarHydrogen; *IsNonPolarHydrogen = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsNonPolarHydrogen; *IsAromaticNOxide = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsAromaticNOxide; *IsChiral = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsChiral; *IsAxial = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsAxial; *IsClockwise = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsClockwise; *IsAntiClockwise = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsAntiClockwise; *IsPositiveStereo = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsPositiveStereo; *IsNegativeStereo = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsNegativeStereo; *HasChiralitySpecified = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasChiralitySpecified; *HasChiralVolume = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasChiralVolume; *IsHbondAcceptor = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsHbondAcceptor; *IsHbondDonor = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsHbondDonor; *IsHbondDonorH = *Chemistry::OpenBabelc::OBMolAtomDFSIter_IsHbondDonorH; *HasAlphaBetaUnsat = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasAlphaBetaUnsat; *HasBondOfOrder = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasBondOfOrder; *CountBondsOfOrder = *Chemistry::OpenBabelc::OBMolAtomDFSIter_CountBondsOfOrder; *HasNonSingleBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasNonSingleBond; *HasSingleBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasSingleBond; *HasDoubleBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasDoubleBond; *HasAromaticBond = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasAromaticBond; *MatchesSMARTS = *Chemistry::OpenBabelc::OBMolAtomDFSIter_MatchesSMARTS; *DoTransformations = *Chemistry::OpenBabelc::OBMolAtomDFSIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBMolAtomDFSIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBMolAtomDFSIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBMolAtomDFSIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBMolAtomDFSIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBMolAtomDFSIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBMolAtomDFSIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBMolAtomDFSIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBMolAtomDFSIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolAtomBFSIter ############## package Chemistry::OpenBabel::OBMolAtomBFSIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolAtomBFSIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolAtomBFSIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolAtomBFSIter_good; *inc = *Chemistry::OpenBabelc::OBMolAtomBFSIter_inc; *deref = *Chemistry::OpenBabelc::OBMolAtomBFSIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBMolAtomBFSIter___ref__; *swig_Visit_get = *Chemistry::OpenBabelc::OBMolAtomBFSIter_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBMolAtomBFSIter_Visit_set; *Clear = *Chemistry::OpenBabelc::OBMolAtomBFSIter_Clear; *SetIdx = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetIdx; *SetHyb = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetHyb; *SetAtomicNum = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetAtomicNum; *SetIsotope = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetIsotope; *SetImplicitValence = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetImplicitValence; *IncrementImplicitValence = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IncrementImplicitValence; *DecrementImplicitValence = *Chemistry::OpenBabelc::OBMolAtomBFSIter_DecrementImplicitValence; *SetFormalCharge = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetFormalCharge; *SetSpinMultiplicity = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetSpinMultiplicity; *SetType = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetType; *SetPartialCharge = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetPartialCharge; *SetVector = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetVector; *SetCoordPtr = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetCoordPtr; *SetResidue = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetResidue; *SetParent = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetParent; *SetAromatic = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetAromatic; *UnsetAromatic = *Chemistry::OpenBabelc::OBMolAtomBFSIter_UnsetAromatic; *SetClockwiseStereo = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetClockwiseStereo; *SetAntiClockwiseStereo = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetAntiClockwiseStereo; *SetPositiveStereo = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetPositiveStereo; *SetNegativeStereo = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetNegativeStereo; *UnsetStereo = *Chemistry::OpenBabelc::OBMolAtomBFSIter_UnsetStereo; *SetInRing = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetInRing; *SetChiral = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetChiral; *ClearCoordPtr = *Chemistry::OpenBabelc::OBMolAtomBFSIter_ClearCoordPtr; *GetFormalCharge = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetFormalCharge; *GetAtomicNum = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetAtomicNum; *GetIsotope = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetIsotope; *GetSpinMultiplicity = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetSpinMultiplicity; *GetAtomicMass = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetAtomicMass; *GetExactMass = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetExactMass; *GetIdx = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetIdx; *GetCoordinateIdx = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetCoordinateIdx; *GetCIdx = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetCIdx; *GetValence = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetValence; *GetHyb = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetHyb; *GetImplicitValence = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetImplicitValence; *GetHvyValence = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetHvyValence; *GetHeteroValence = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetHeteroValence; *GetType = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetType; *GetX = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetX; *GetY = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetY; *GetZ = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetZ; *x = *Chemistry::OpenBabelc::OBMolAtomBFSIter_x; *y = *Chemistry::OpenBabelc::OBMolAtomBFSIter_y; *z = *Chemistry::OpenBabelc::OBMolAtomBFSIter_z; *GetCoordinate = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetCoordinate; *GetVector = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetVector; *GetPartialCharge = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetPartialCharge; *GetResidue = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetResidue; *GetParent = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetParent; *GetNewBondVector = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetNewBondVector; *GetBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetBond; *GetNextAtom = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetNextAtom; *BeginBonds = *Chemistry::OpenBabelc::OBMolAtomBFSIter_BeginBonds; *EndBonds = *Chemistry::OpenBabelc::OBMolAtomBFSIter_EndBonds; *BeginBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_BeginBond; *NextBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_NextBond; *BeginNbrAtom = *Chemistry::OpenBabelc::OBMolAtomBFSIter_BeginNbrAtom; *NextNbrAtom = *Chemistry::OpenBabelc::OBMolAtomBFSIter_NextNbrAtom; *GetDistance = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetDistance; *GetAngle = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetAngle; *NewResidue = *Chemistry::OpenBabelc::OBMolAtomBFSIter_NewResidue; *AddResidue = *Chemistry::OpenBabelc::OBMolAtomBFSIter_AddResidue; *DeleteResidue = *Chemistry::OpenBabelc::OBMolAtomBFSIter_DeleteResidue; *AddBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_AddBond; *InsertBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_InsertBond; *DeleteBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_DeleteBond; *ClearBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_ClearBond; *HtoMethyl = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HtoMethyl; *SetHybAndGeom = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetHybAndGeom; *ForceNoH = *Chemistry::OpenBabelc::OBMolAtomBFSIter_ForceNoH; *HasNoHForced = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasNoHForced; *CountFreeOxygens = *Chemistry::OpenBabelc::OBMolAtomBFSIter_CountFreeOxygens; *ImplicitHydrogenCount = *Chemistry::OpenBabelc::OBMolAtomBFSIter_ImplicitHydrogenCount; *ExplicitHydrogenCount = *Chemistry::OpenBabelc::OBMolAtomBFSIter_ExplicitHydrogenCount; *MemberOfRingCount = *Chemistry::OpenBabelc::OBMolAtomBFSIter_MemberOfRingCount; *MemberOfRingSize = *Chemistry::OpenBabelc::OBMolAtomBFSIter_MemberOfRingSize; *CountRingBonds = *Chemistry::OpenBabelc::OBMolAtomBFSIter_CountRingBonds; *SmallestBondAngle = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SmallestBondAngle; *AverageBondAngle = *Chemistry::OpenBabelc::OBMolAtomBFSIter_AverageBondAngle; *BOSum = *Chemistry::OpenBabelc::OBMolAtomBFSIter_BOSum; *KBOSum = *Chemistry::OpenBabelc::OBMolAtomBFSIter_KBOSum; *HasResidue = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasResidue; *IsHydrogen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsHydrogen; *IsCarbon = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsCarbon; *IsNitrogen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsNitrogen; *IsOxygen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsOxygen; *IsSulfur = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsSulfur; *IsPhosphorus = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsPhosphorus; *IsAromatic = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsInRing; *IsInRingSize = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsInRingSize; *IsHeteroatom = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsHeteroatom; *IsNotCorH = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsNotCorH; *IsConnected = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsConnected; *IsOneThree = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsOneThree; *IsOneFour = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsOneFour; *IsCarboxylOxygen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsCarboxylOxygen; *IsPhosphateOxygen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsPhosphateOxygen; *IsSulfateOxygen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsSulfateOxygen; *IsNitroOxygen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsNitroOxygen; *IsAmideNitrogen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsAmideNitrogen; *IsPolarHydrogen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsPolarHydrogen; *IsNonPolarHydrogen = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsNonPolarHydrogen; *IsAromaticNOxide = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsAromaticNOxide; *IsChiral = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsChiral; *IsAxial = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsAxial; *IsClockwise = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsClockwise; *IsAntiClockwise = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsAntiClockwise; *IsPositiveStereo = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsPositiveStereo; *IsNegativeStereo = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsNegativeStereo; *HasChiralitySpecified = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasChiralitySpecified; *HasChiralVolume = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasChiralVolume; *IsHbondAcceptor = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsHbondAcceptor; *IsHbondDonor = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsHbondDonor; *IsHbondDonorH = *Chemistry::OpenBabelc::OBMolAtomBFSIter_IsHbondDonorH; *HasAlphaBetaUnsat = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasAlphaBetaUnsat; *HasBondOfOrder = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasBondOfOrder; *CountBondsOfOrder = *Chemistry::OpenBabelc::OBMolAtomBFSIter_CountBondsOfOrder; *HasNonSingleBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasNonSingleBond; *HasSingleBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasSingleBond; *HasDoubleBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasDoubleBond; *HasAromaticBond = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasAromaticBond; *MatchesSMARTS = *Chemistry::OpenBabelc::OBMolAtomBFSIter_MatchesSMARTS; *DoTransformations = *Chemistry::OpenBabelc::OBMolAtomBFSIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBMolAtomBFSIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBMolAtomBFSIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBMolAtomBFSIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBMolAtomBFSIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBMolAtomBFSIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBMolAtomBFSIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBMolAtomBFSIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBMolAtomBFSIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolBondIter ############## package Chemistry::OpenBabel::OBMolBondIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolBondIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolBondIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolBondIter_good; *inc = *Chemistry::OpenBabelc::OBMolBondIter_inc; *deref = *Chemistry::OpenBabelc::OBMolBondIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBMolBondIter___ref__; *swig_Visit_get = *Chemistry::OpenBabelc::OBMolBondIter_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBMolBondIter_Visit_set; *SetIdx = *Chemistry::OpenBabelc::OBMolBondIter_SetIdx; *SetBO = *Chemistry::OpenBabelc::OBMolBondIter_SetBO; *SetBondOrder = *Chemistry::OpenBabelc::OBMolBondIter_SetBondOrder; *SetBegin = *Chemistry::OpenBabelc::OBMolBondIter_SetBegin; *SetEnd = *Chemistry::OpenBabelc::OBMolBondIter_SetEnd; *SetParent = *Chemistry::OpenBabelc::OBMolBondIter_SetParent; *SetLength = *Chemistry::OpenBabelc::OBMolBondIter_SetLength; *Set = *Chemistry::OpenBabelc::OBMolBondIter_Set; *SetKSingle = *Chemistry::OpenBabelc::OBMolBondIter_SetKSingle; *SetKDouble = *Chemistry::OpenBabelc::OBMolBondIter_SetKDouble; *SetKTriple = *Chemistry::OpenBabelc::OBMolBondIter_SetKTriple; *SetAromatic = *Chemistry::OpenBabelc::OBMolBondIter_SetAromatic; *SetHash = *Chemistry::OpenBabelc::OBMolBondIter_SetHash; *SetWedge = *Chemistry::OpenBabelc::OBMolBondIter_SetWedge; *SetUp = *Chemistry::OpenBabelc::OBMolBondIter_SetUp; *SetDown = *Chemistry::OpenBabelc::OBMolBondIter_SetDown; *SetInRing = *Chemistry::OpenBabelc::OBMolBondIter_SetInRing; *SetClosure = *Chemistry::OpenBabelc::OBMolBondIter_SetClosure; *UnsetHash = *Chemistry::OpenBabelc::OBMolBondIter_UnsetHash; *UnsetWedge = *Chemistry::OpenBabelc::OBMolBondIter_UnsetWedge; *UnsetUp = *Chemistry::OpenBabelc::OBMolBondIter_UnsetUp; *UnsetDown = *Chemistry::OpenBabelc::OBMolBondIter_UnsetDown; *UnsetAromatic = *Chemistry::OpenBabelc::OBMolBondIter_UnsetAromatic; *UnsetKekule = *Chemistry::OpenBabelc::OBMolBondIter_UnsetKekule; *GetIdx = *Chemistry::OpenBabelc::OBMolBondIter_GetIdx; *GetBO = *Chemistry::OpenBabelc::OBMolBondIter_GetBO; *GetBondOrder = *Chemistry::OpenBabelc::OBMolBondIter_GetBondOrder; *GetFlags = *Chemistry::OpenBabelc::OBMolBondIter_GetFlags; *GetBeginAtomIdx = *Chemistry::OpenBabelc::OBMolBondIter_GetBeginAtomIdx; *GetEndAtomIdx = *Chemistry::OpenBabelc::OBMolBondIter_GetEndAtomIdx; *GetBeginAtom = *Chemistry::OpenBabelc::OBMolBondIter_GetBeginAtom; *GetEndAtom = *Chemistry::OpenBabelc::OBMolBondIter_GetEndAtom; *GetNbrAtom = *Chemistry::OpenBabelc::OBMolBondIter_GetNbrAtom; *GetParent = *Chemistry::OpenBabelc::OBMolBondIter_GetParent; *GetEquibLength = *Chemistry::OpenBabelc::OBMolBondIter_GetEquibLength; *GetLength = *Chemistry::OpenBabelc::OBMolBondIter_GetLength; *GetNbrAtomIdx = *Chemistry::OpenBabelc::OBMolBondIter_GetNbrAtomIdx; *IsAromatic = *Chemistry::OpenBabelc::OBMolBondIter_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBMolBondIter_IsInRing; *IsRotor = *Chemistry::OpenBabelc::OBMolBondIter_IsRotor; *IsAmide = *Chemistry::OpenBabelc::OBMolBondIter_IsAmide; *IsPrimaryAmide = *Chemistry::OpenBabelc::OBMolBondIter_IsPrimaryAmide; *IsSecondaryAmide = *Chemistry::OpenBabelc::OBMolBondIter_IsSecondaryAmide; *IsEster = *Chemistry::OpenBabelc::OBMolBondIter_IsEster; *IsCarbonyl = *Chemistry::OpenBabelc::OBMolBondIter_IsCarbonyl; *IsSingle = *Chemistry::OpenBabelc::OBMolBondIter_IsSingle; *IsDouble = *Chemistry::OpenBabelc::OBMolBondIter_IsDouble; *IsTriple = *Chemistry::OpenBabelc::OBMolBondIter_IsTriple; *IsKSingle = *Chemistry::OpenBabelc::OBMolBondIter_IsKSingle; *IsKDouble = *Chemistry::OpenBabelc::OBMolBondIter_IsKDouble; *IsKTriple = *Chemistry::OpenBabelc::OBMolBondIter_IsKTriple; *IsClosure = *Chemistry::OpenBabelc::OBMolBondIter_IsClosure; *IsUp = *Chemistry::OpenBabelc::OBMolBondIter_IsUp; *IsDown = *Chemistry::OpenBabelc::OBMolBondIter_IsDown; *IsWedge = *Chemistry::OpenBabelc::OBMolBondIter_IsWedge; *IsHash = *Chemistry::OpenBabelc::OBMolBondIter_IsHash; *IsDoubleBondGeometry = *Chemistry::OpenBabelc::OBMolBondIter_IsDoubleBondGeometry; *Clear = *Chemistry::OpenBabelc::OBMolBondIter_Clear; *DoTransformations = *Chemistry::OpenBabelc::OBMolBondIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBMolBondIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBMolBondIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBMolBondIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBMolBondIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBMolBondIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBMolBondIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBMolBondIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBMolBondIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBAtomAtomIter ############## package Chemistry::OpenBabel::OBAtomAtomIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBAtomAtomIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBAtomAtomIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBAtomAtomIter_good; *inc = *Chemistry::OpenBabelc::OBAtomAtomIter_inc; *deref = *Chemistry::OpenBabelc::OBAtomAtomIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBAtomAtomIter___ref__; *swig_Visit_get = *Chemistry::OpenBabelc::OBAtomAtomIter_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBAtomAtomIter_Visit_set; *Clear = *Chemistry::OpenBabelc::OBAtomAtomIter_Clear; *SetIdx = *Chemistry::OpenBabelc::OBAtomAtomIter_SetIdx; *SetHyb = *Chemistry::OpenBabelc::OBAtomAtomIter_SetHyb; *SetAtomicNum = *Chemistry::OpenBabelc::OBAtomAtomIter_SetAtomicNum; *SetIsotope = *Chemistry::OpenBabelc::OBAtomAtomIter_SetIsotope; *SetImplicitValence = *Chemistry::OpenBabelc::OBAtomAtomIter_SetImplicitValence; *IncrementImplicitValence = *Chemistry::OpenBabelc::OBAtomAtomIter_IncrementImplicitValence; *DecrementImplicitValence = *Chemistry::OpenBabelc::OBAtomAtomIter_DecrementImplicitValence; *SetFormalCharge = *Chemistry::OpenBabelc::OBAtomAtomIter_SetFormalCharge; *SetSpinMultiplicity = *Chemistry::OpenBabelc::OBAtomAtomIter_SetSpinMultiplicity; *SetType = *Chemistry::OpenBabelc::OBAtomAtomIter_SetType; *SetPartialCharge = *Chemistry::OpenBabelc::OBAtomAtomIter_SetPartialCharge; *SetVector = *Chemistry::OpenBabelc::OBAtomAtomIter_SetVector; *SetCoordPtr = *Chemistry::OpenBabelc::OBAtomAtomIter_SetCoordPtr; *SetResidue = *Chemistry::OpenBabelc::OBAtomAtomIter_SetResidue; *SetParent = *Chemistry::OpenBabelc::OBAtomAtomIter_SetParent; *SetAromatic = *Chemistry::OpenBabelc::OBAtomAtomIter_SetAromatic; *UnsetAromatic = *Chemistry::OpenBabelc::OBAtomAtomIter_UnsetAromatic; *SetClockwiseStereo = *Chemistry::OpenBabelc::OBAtomAtomIter_SetClockwiseStereo; *SetAntiClockwiseStereo = *Chemistry::OpenBabelc::OBAtomAtomIter_SetAntiClockwiseStereo; *SetPositiveStereo = *Chemistry::OpenBabelc::OBAtomAtomIter_SetPositiveStereo; *SetNegativeStereo = *Chemistry::OpenBabelc::OBAtomAtomIter_SetNegativeStereo; *UnsetStereo = *Chemistry::OpenBabelc::OBAtomAtomIter_UnsetStereo; *SetInRing = *Chemistry::OpenBabelc::OBAtomAtomIter_SetInRing; *SetChiral = *Chemistry::OpenBabelc::OBAtomAtomIter_SetChiral; *ClearCoordPtr = *Chemistry::OpenBabelc::OBAtomAtomIter_ClearCoordPtr; *GetFormalCharge = *Chemistry::OpenBabelc::OBAtomAtomIter_GetFormalCharge; *GetAtomicNum = *Chemistry::OpenBabelc::OBAtomAtomIter_GetAtomicNum; *GetIsotope = *Chemistry::OpenBabelc::OBAtomAtomIter_GetIsotope; *GetSpinMultiplicity = *Chemistry::OpenBabelc::OBAtomAtomIter_GetSpinMultiplicity; *GetAtomicMass = *Chemistry::OpenBabelc::OBAtomAtomIter_GetAtomicMass; *GetExactMass = *Chemistry::OpenBabelc::OBAtomAtomIter_GetExactMass; *GetIdx = *Chemistry::OpenBabelc::OBAtomAtomIter_GetIdx; *GetCoordinateIdx = *Chemistry::OpenBabelc::OBAtomAtomIter_GetCoordinateIdx; *GetCIdx = *Chemistry::OpenBabelc::OBAtomAtomIter_GetCIdx; *GetValence = *Chemistry::OpenBabelc::OBAtomAtomIter_GetValence; *GetHyb = *Chemistry::OpenBabelc::OBAtomAtomIter_GetHyb; *GetImplicitValence = *Chemistry::OpenBabelc::OBAtomAtomIter_GetImplicitValence; *GetHvyValence = *Chemistry::OpenBabelc::OBAtomAtomIter_GetHvyValence; *GetHeteroValence = *Chemistry::OpenBabelc::OBAtomAtomIter_GetHeteroValence; *GetType = *Chemistry::OpenBabelc::OBAtomAtomIter_GetType; *GetX = *Chemistry::OpenBabelc::OBAtomAtomIter_GetX; *GetY = *Chemistry::OpenBabelc::OBAtomAtomIter_GetY; *GetZ = *Chemistry::OpenBabelc::OBAtomAtomIter_GetZ; *x = *Chemistry::OpenBabelc::OBAtomAtomIter_x; *y = *Chemistry::OpenBabelc::OBAtomAtomIter_y; *z = *Chemistry::OpenBabelc::OBAtomAtomIter_z; *GetCoordinate = *Chemistry::OpenBabelc::OBAtomAtomIter_GetCoordinate; *GetVector = *Chemistry::OpenBabelc::OBAtomAtomIter_GetVector; *GetPartialCharge = *Chemistry::OpenBabelc::OBAtomAtomIter_GetPartialCharge; *GetResidue = *Chemistry::OpenBabelc::OBAtomAtomIter_GetResidue; *GetParent = *Chemistry::OpenBabelc::OBAtomAtomIter_GetParent; *GetNewBondVector = *Chemistry::OpenBabelc::OBAtomAtomIter_GetNewBondVector; *GetBond = *Chemistry::OpenBabelc::OBAtomAtomIter_GetBond; *GetNextAtom = *Chemistry::OpenBabelc::OBAtomAtomIter_GetNextAtom; *BeginBonds = *Chemistry::OpenBabelc::OBAtomAtomIter_BeginBonds; *EndBonds = *Chemistry::OpenBabelc::OBAtomAtomIter_EndBonds; *BeginBond = *Chemistry::OpenBabelc::OBAtomAtomIter_BeginBond; *NextBond = *Chemistry::OpenBabelc::OBAtomAtomIter_NextBond; *BeginNbrAtom = *Chemistry::OpenBabelc::OBAtomAtomIter_BeginNbrAtom; *NextNbrAtom = *Chemistry::OpenBabelc::OBAtomAtomIter_NextNbrAtom; *GetDistance = *Chemistry::OpenBabelc::OBAtomAtomIter_GetDistance; *GetAngle = *Chemistry::OpenBabelc::OBAtomAtomIter_GetAngle; *NewResidue = *Chemistry::OpenBabelc::OBAtomAtomIter_NewResidue; *AddResidue = *Chemistry::OpenBabelc::OBAtomAtomIter_AddResidue; *DeleteResidue = *Chemistry::OpenBabelc::OBAtomAtomIter_DeleteResidue; *AddBond = *Chemistry::OpenBabelc::OBAtomAtomIter_AddBond; *InsertBond = *Chemistry::OpenBabelc::OBAtomAtomIter_InsertBond; *DeleteBond = *Chemistry::OpenBabelc::OBAtomAtomIter_DeleteBond; *ClearBond = *Chemistry::OpenBabelc::OBAtomAtomIter_ClearBond; *HtoMethyl = *Chemistry::OpenBabelc::OBAtomAtomIter_HtoMethyl; *SetHybAndGeom = *Chemistry::OpenBabelc::OBAtomAtomIter_SetHybAndGeom; *ForceNoH = *Chemistry::OpenBabelc::OBAtomAtomIter_ForceNoH; *HasNoHForced = *Chemistry::OpenBabelc::OBAtomAtomIter_HasNoHForced; *CountFreeOxygens = *Chemistry::OpenBabelc::OBAtomAtomIter_CountFreeOxygens; *ImplicitHydrogenCount = *Chemistry::OpenBabelc::OBAtomAtomIter_ImplicitHydrogenCount; *ExplicitHydrogenCount = *Chemistry::OpenBabelc::OBAtomAtomIter_ExplicitHydrogenCount; *MemberOfRingCount = *Chemistry::OpenBabelc::OBAtomAtomIter_MemberOfRingCount; *MemberOfRingSize = *Chemistry::OpenBabelc::OBAtomAtomIter_MemberOfRingSize; *CountRingBonds = *Chemistry::OpenBabelc::OBAtomAtomIter_CountRingBonds; *SmallestBondAngle = *Chemistry::OpenBabelc::OBAtomAtomIter_SmallestBondAngle; *AverageBondAngle = *Chemistry::OpenBabelc::OBAtomAtomIter_AverageBondAngle; *BOSum = *Chemistry::OpenBabelc::OBAtomAtomIter_BOSum; *KBOSum = *Chemistry::OpenBabelc::OBAtomAtomIter_KBOSum; *HasResidue = *Chemistry::OpenBabelc::OBAtomAtomIter_HasResidue; *IsHydrogen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsHydrogen; *IsCarbon = *Chemistry::OpenBabelc::OBAtomAtomIter_IsCarbon; *IsNitrogen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsNitrogen; *IsOxygen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsOxygen; *IsSulfur = *Chemistry::OpenBabelc::OBAtomAtomIter_IsSulfur; *IsPhosphorus = *Chemistry::OpenBabelc::OBAtomAtomIter_IsPhosphorus; *IsAromatic = *Chemistry::OpenBabelc::OBAtomAtomIter_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBAtomAtomIter_IsInRing; *IsInRingSize = *Chemistry::OpenBabelc::OBAtomAtomIter_IsInRingSize; *IsHeteroatom = *Chemistry::OpenBabelc::OBAtomAtomIter_IsHeteroatom; *IsNotCorH = *Chemistry::OpenBabelc::OBAtomAtomIter_IsNotCorH; *IsConnected = *Chemistry::OpenBabelc::OBAtomAtomIter_IsConnected; *IsOneThree = *Chemistry::OpenBabelc::OBAtomAtomIter_IsOneThree; *IsOneFour = *Chemistry::OpenBabelc::OBAtomAtomIter_IsOneFour; *IsCarboxylOxygen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsCarboxylOxygen; *IsPhosphateOxygen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsPhosphateOxygen; *IsSulfateOxygen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsSulfateOxygen; *IsNitroOxygen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsNitroOxygen; *IsAmideNitrogen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsAmideNitrogen; *IsPolarHydrogen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsPolarHydrogen; *IsNonPolarHydrogen = *Chemistry::OpenBabelc::OBAtomAtomIter_IsNonPolarHydrogen; *IsAromaticNOxide = *Chemistry::OpenBabelc::OBAtomAtomIter_IsAromaticNOxide; *IsChiral = *Chemistry::OpenBabelc::OBAtomAtomIter_IsChiral; *IsAxial = *Chemistry::OpenBabelc::OBAtomAtomIter_IsAxial; *IsClockwise = *Chemistry::OpenBabelc::OBAtomAtomIter_IsClockwise; *IsAntiClockwise = *Chemistry::OpenBabelc::OBAtomAtomIter_IsAntiClockwise; *IsPositiveStereo = *Chemistry::OpenBabelc::OBAtomAtomIter_IsPositiveStereo; *IsNegativeStereo = *Chemistry::OpenBabelc::OBAtomAtomIter_IsNegativeStereo; *HasChiralitySpecified = *Chemistry::OpenBabelc::OBAtomAtomIter_HasChiralitySpecified; *HasChiralVolume = *Chemistry::OpenBabelc::OBAtomAtomIter_HasChiralVolume; *IsHbondAcceptor = *Chemistry::OpenBabelc::OBAtomAtomIter_IsHbondAcceptor; *IsHbondDonor = *Chemistry::OpenBabelc::OBAtomAtomIter_IsHbondDonor; *IsHbondDonorH = *Chemistry::OpenBabelc::OBAtomAtomIter_IsHbondDonorH; *HasAlphaBetaUnsat = *Chemistry::OpenBabelc::OBAtomAtomIter_HasAlphaBetaUnsat; *HasBondOfOrder = *Chemistry::OpenBabelc::OBAtomAtomIter_HasBondOfOrder; *CountBondsOfOrder = *Chemistry::OpenBabelc::OBAtomAtomIter_CountBondsOfOrder; *HasNonSingleBond = *Chemistry::OpenBabelc::OBAtomAtomIter_HasNonSingleBond; *HasSingleBond = *Chemistry::OpenBabelc::OBAtomAtomIter_HasSingleBond; *HasDoubleBond = *Chemistry::OpenBabelc::OBAtomAtomIter_HasDoubleBond; *HasAromaticBond = *Chemistry::OpenBabelc::OBAtomAtomIter_HasAromaticBond; *MatchesSMARTS = *Chemistry::OpenBabelc::OBAtomAtomIter_MatchesSMARTS; *DoTransformations = *Chemistry::OpenBabelc::OBAtomAtomIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBAtomAtomIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBAtomAtomIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBAtomAtomIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBAtomAtomIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBAtomAtomIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBAtomAtomIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBAtomAtomIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBAtomAtomIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBAtomBondIter ############## package Chemistry::OpenBabel::OBAtomBondIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBAtomBondIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBAtomBondIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBAtomBondIter_good; *inc = *Chemistry::OpenBabelc::OBAtomBondIter_inc; *deref = *Chemistry::OpenBabelc::OBAtomBondIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBAtomBondIter___ref__; *swig_Visit_get = *Chemistry::OpenBabelc::OBAtomBondIter_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBAtomBondIter_Visit_set; *SetIdx = *Chemistry::OpenBabelc::OBAtomBondIter_SetIdx; *SetBO = *Chemistry::OpenBabelc::OBAtomBondIter_SetBO; *SetBondOrder = *Chemistry::OpenBabelc::OBAtomBondIter_SetBondOrder; *SetBegin = *Chemistry::OpenBabelc::OBAtomBondIter_SetBegin; *SetEnd = *Chemistry::OpenBabelc::OBAtomBondIter_SetEnd; *SetParent = *Chemistry::OpenBabelc::OBAtomBondIter_SetParent; *SetLength = *Chemistry::OpenBabelc::OBAtomBondIter_SetLength; *Set = *Chemistry::OpenBabelc::OBAtomBondIter_Set; *SetKSingle = *Chemistry::OpenBabelc::OBAtomBondIter_SetKSingle; *SetKDouble = *Chemistry::OpenBabelc::OBAtomBondIter_SetKDouble; *SetKTriple = *Chemistry::OpenBabelc::OBAtomBondIter_SetKTriple; *SetAromatic = *Chemistry::OpenBabelc::OBAtomBondIter_SetAromatic; *SetHash = *Chemistry::OpenBabelc::OBAtomBondIter_SetHash; *SetWedge = *Chemistry::OpenBabelc::OBAtomBondIter_SetWedge; *SetUp = *Chemistry::OpenBabelc::OBAtomBondIter_SetUp; *SetDown = *Chemistry::OpenBabelc::OBAtomBondIter_SetDown; *SetInRing = *Chemistry::OpenBabelc::OBAtomBondIter_SetInRing; *SetClosure = *Chemistry::OpenBabelc::OBAtomBondIter_SetClosure; *UnsetHash = *Chemistry::OpenBabelc::OBAtomBondIter_UnsetHash; *UnsetWedge = *Chemistry::OpenBabelc::OBAtomBondIter_UnsetWedge; *UnsetUp = *Chemistry::OpenBabelc::OBAtomBondIter_UnsetUp; *UnsetDown = *Chemistry::OpenBabelc::OBAtomBondIter_UnsetDown; *UnsetAromatic = *Chemistry::OpenBabelc::OBAtomBondIter_UnsetAromatic; *UnsetKekule = *Chemistry::OpenBabelc::OBAtomBondIter_UnsetKekule; *GetIdx = *Chemistry::OpenBabelc::OBAtomBondIter_GetIdx; *GetBO = *Chemistry::OpenBabelc::OBAtomBondIter_GetBO; *GetBondOrder = *Chemistry::OpenBabelc::OBAtomBondIter_GetBondOrder; *GetFlags = *Chemistry::OpenBabelc::OBAtomBondIter_GetFlags; *GetBeginAtomIdx = *Chemistry::OpenBabelc::OBAtomBondIter_GetBeginAtomIdx; *GetEndAtomIdx = *Chemistry::OpenBabelc::OBAtomBondIter_GetEndAtomIdx; *GetBeginAtom = *Chemistry::OpenBabelc::OBAtomBondIter_GetBeginAtom; *GetEndAtom = *Chemistry::OpenBabelc::OBAtomBondIter_GetEndAtom; *GetNbrAtom = *Chemistry::OpenBabelc::OBAtomBondIter_GetNbrAtom; *GetParent = *Chemistry::OpenBabelc::OBAtomBondIter_GetParent; *GetEquibLength = *Chemistry::OpenBabelc::OBAtomBondIter_GetEquibLength; *GetLength = *Chemistry::OpenBabelc::OBAtomBondIter_GetLength; *GetNbrAtomIdx = *Chemistry::OpenBabelc::OBAtomBondIter_GetNbrAtomIdx; *IsAromatic = *Chemistry::OpenBabelc::OBAtomBondIter_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBAtomBondIter_IsInRing; *IsRotor = *Chemistry::OpenBabelc::OBAtomBondIter_IsRotor; *IsAmide = *Chemistry::OpenBabelc::OBAtomBondIter_IsAmide; *IsPrimaryAmide = *Chemistry::OpenBabelc::OBAtomBondIter_IsPrimaryAmide; *IsSecondaryAmide = *Chemistry::OpenBabelc::OBAtomBondIter_IsSecondaryAmide; *IsEster = *Chemistry::OpenBabelc::OBAtomBondIter_IsEster; *IsCarbonyl = *Chemistry::OpenBabelc::OBAtomBondIter_IsCarbonyl; *IsSingle = *Chemistry::OpenBabelc::OBAtomBondIter_IsSingle; *IsDouble = *Chemistry::OpenBabelc::OBAtomBondIter_IsDouble; *IsTriple = *Chemistry::OpenBabelc::OBAtomBondIter_IsTriple; *IsKSingle = *Chemistry::OpenBabelc::OBAtomBondIter_IsKSingle; *IsKDouble = *Chemistry::OpenBabelc::OBAtomBondIter_IsKDouble; *IsKTriple = *Chemistry::OpenBabelc::OBAtomBondIter_IsKTriple; *IsClosure = *Chemistry::OpenBabelc::OBAtomBondIter_IsClosure; *IsUp = *Chemistry::OpenBabelc::OBAtomBondIter_IsUp; *IsDown = *Chemistry::OpenBabelc::OBAtomBondIter_IsDown; *IsWedge = *Chemistry::OpenBabelc::OBAtomBondIter_IsWedge; *IsHash = *Chemistry::OpenBabelc::OBAtomBondIter_IsHash; *IsDoubleBondGeometry = *Chemistry::OpenBabelc::OBAtomBondIter_IsDoubleBondGeometry; *Clear = *Chemistry::OpenBabelc::OBAtomBondIter_Clear; *DoTransformations = *Chemistry::OpenBabelc::OBAtomBondIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBAtomBondIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBAtomBondIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBAtomBondIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBAtomBondIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBAtomBondIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBAtomBondIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBAtomBondIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBAtomBondIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBResidueIter ############## package Chemistry::OpenBabel::OBResidueIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBResidueIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBResidueIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBResidueIter_good; *inc = *Chemistry::OpenBabelc::OBResidueIter_inc; *deref = *Chemistry::OpenBabelc::OBResidueIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBResidueIter___ref__; *AddAtom = *Chemistry::OpenBabelc::OBResidueIter_AddAtom; *InsertAtom = *Chemistry::OpenBabelc::OBResidueIter_InsertAtom; *RemoveAtom = *Chemistry::OpenBabelc::OBResidueIter_RemoveAtom; *Clear = *Chemistry::OpenBabelc::OBResidueIter_Clear; *SetName = *Chemistry::OpenBabelc::OBResidueIter_SetName; *SetNum = *Chemistry::OpenBabelc::OBResidueIter_SetNum; *SetChain = *Chemistry::OpenBabelc::OBResidueIter_SetChain; *SetChainNum = *Chemistry::OpenBabelc::OBResidueIter_SetChainNum; *SetIdx = *Chemistry::OpenBabelc::OBResidueIter_SetIdx; *SetAtomID = *Chemistry::OpenBabelc::OBResidueIter_SetAtomID; *SetHetAtom = *Chemistry::OpenBabelc::OBResidueIter_SetHetAtom; *SetSerialNum = *Chemistry::OpenBabelc::OBResidueIter_SetSerialNum; *GetName = *Chemistry::OpenBabelc::OBResidueIter_GetName; *GetNum = *Chemistry::OpenBabelc::OBResidueIter_GetNum; *GetNumAtoms = *Chemistry::OpenBabelc::OBResidueIter_GetNumAtoms; *GetChain = *Chemistry::OpenBabelc::OBResidueIter_GetChain; *GetChainNum = *Chemistry::OpenBabelc::OBResidueIter_GetChainNum; *GetIdx = *Chemistry::OpenBabelc::OBResidueIter_GetIdx; *GetResKey = *Chemistry::OpenBabelc::OBResidueIter_GetResKey; *GetAtoms = *Chemistry::OpenBabelc::OBResidueIter_GetAtoms; *GetBonds = *Chemistry::OpenBabelc::OBResidueIter_GetBonds; *GetAtomID = *Chemistry::OpenBabelc::OBResidueIter_GetAtomID; *GetSerialNum = *Chemistry::OpenBabelc::OBResidueIter_GetSerialNum; *GetAminoAcidProperty = *Chemistry::OpenBabelc::OBResidueIter_GetAminoAcidProperty; *GetAtomProperty = *Chemistry::OpenBabelc::OBResidueIter_GetAtomProperty; *GetResidueProperty = *Chemistry::OpenBabelc::OBResidueIter_GetResidueProperty; *IsHetAtom = *Chemistry::OpenBabelc::OBResidueIter_IsHetAtom; *IsResidueType = *Chemistry::OpenBabelc::OBResidueIter_IsResidueType; *BeginAtoms = *Chemistry::OpenBabelc::OBResidueIter_BeginAtoms; *EndAtoms = *Chemistry::OpenBabelc::OBResidueIter_EndAtoms; *BeginAtom = *Chemistry::OpenBabelc::OBResidueIter_BeginAtom; *NextAtom = *Chemistry::OpenBabelc::OBResidueIter_NextAtom; *DoTransformations = *Chemistry::OpenBabelc::OBResidueIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBResidueIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBResidueIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBResidueIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBResidueIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBResidueIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBResidueIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBResidueIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBResidueIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBResidueAtomIter ############## package Chemistry::OpenBabel::OBResidueAtomIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBResidueAtomIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBResidueAtomIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBResidueAtomIter_good; *inc = *Chemistry::OpenBabelc::OBResidueAtomIter_inc; *deref = *Chemistry::OpenBabelc::OBResidueAtomIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBResidueAtomIter___ref__; *swig_Visit_get = *Chemistry::OpenBabelc::OBResidueAtomIter_Visit_get; *swig_Visit_set = *Chemistry::OpenBabelc::OBResidueAtomIter_Visit_set; *Clear = *Chemistry::OpenBabelc::OBResidueAtomIter_Clear; *SetIdx = *Chemistry::OpenBabelc::OBResidueAtomIter_SetIdx; *SetHyb = *Chemistry::OpenBabelc::OBResidueAtomIter_SetHyb; *SetAtomicNum = *Chemistry::OpenBabelc::OBResidueAtomIter_SetAtomicNum; *SetIsotope = *Chemistry::OpenBabelc::OBResidueAtomIter_SetIsotope; *SetImplicitValence = *Chemistry::OpenBabelc::OBResidueAtomIter_SetImplicitValence; *IncrementImplicitValence = *Chemistry::OpenBabelc::OBResidueAtomIter_IncrementImplicitValence; *DecrementImplicitValence = *Chemistry::OpenBabelc::OBResidueAtomIter_DecrementImplicitValence; *SetFormalCharge = *Chemistry::OpenBabelc::OBResidueAtomIter_SetFormalCharge; *SetSpinMultiplicity = *Chemistry::OpenBabelc::OBResidueAtomIter_SetSpinMultiplicity; *SetType = *Chemistry::OpenBabelc::OBResidueAtomIter_SetType; *SetPartialCharge = *Chemistry::OpenBabelc::OBResidueAtomIter_SetPartialCharge; *SetVector = *Chemistry::OpenBabelc::OBResidueAtomIter_SetVector; *SetCoordPtr = *Chemistry::OpenBabelc::OBResidueAtomIter_SetCoordPtr; *SetResidue = *Chemistry::OpenBabelc::OBResidueAtomIter_SetResidue; *SetParent = *Chemistry::OpenBabelc::OBResidueAtomIter_SetParent; *SetAromatic = *Chemistry::OpenBabelc::OBResidueAtomIter_SetAromatic; *UnsetAromatic = *Chemistry::OpenBabelc::OBResidueAtomIter_UnsetAromatic; *SetClockwiseStereo = *Chemistry::OpenBabelc::OBResidueAtomIter_SetClockwiseStereo; *SetAntiClockwiseStereo = *Chemistry::OpenBabelc::OBResidueAtomIter_SetAntiClockwiseStereo; *SetPositiveStereo = *Chemistry::OpenBabelc::OBResidueAtomIter_SetPositiveStereo; *SetNegativeStereo = *Chemistry::OpenBabelc::OBResidueAtomIter_SetNegativeStereo; *UnsetStereo = *Chemistry::OpenBabelc::OBResidueAtomIter_UnsetStereo; *SetInRing = *Chemistry::OpenBabelc::OBResidueAtomIter_SetInRing; *SetChiral = *Chemistry::OpenBabelc::OBResidueAtomIter_SetChiral; *ClearCoordPtr = *Chemistry::OpenBabelc::OBResidueAtomIter_ClearCoordPtr; *GetFormalCharge = *Chemistry::OpenBabelc::OBResidueAtomIter_GetFormalCharge; *GetAtomicNum = *Chemistry::OpenBabelc::OBResidueAtomIter_GetAtomicNum; *GetIsotope = *Chemistry::OpenBabelc::OBResidueAtomIter_GetIsotope; *GetSpinMultiplicity = *Chemistry::OpenBabelc::OBResidueAtomIter_GetSpinMultiplicity; *GetAtomicMass = *Chemistry::OpenBabelc::OBResidueAtomIter_GetAtomicMass; *GetExactMass = *Chemistry::OpenBabelc::OBResidueAtomIter_GetExactMass; *GetIdx = *Chemistry::OpenBabelc::OBResidueAtomIter_GetIdx; *GetCoordinateIdx = *Chemistry::OpenBabelc::OBResidueAtomIter_GetCoordinateIdx; *GetCIdx = *Chemistry::OpenBabelc::OBResidueAtomIter_GetCIdx; *GetValence = *Chemistry::OpenBabelc::OBResidueAtomIter_GetValence; *GetHyb = *Chemistry::OpenBabelc::OBResidueAtomIter_GetHyb; *GetImplicitValence = *Chemistry::OpenBabelc::OBResidueAtomIter_GetImplicitValence; *GetHvyValence = *Chemistry::OpenBabelc::OBResidueAtomIter_GetHvyValence; *GetHeteroValence = *Chemistry::OpenBabelc::OBResidueAtomIter_GetHeteroValence; *GetType = *Chemistry::OpenBabelc::OBResidueAtomIter_GetType; *GetX = *Chemistry::OpenBabelc::OBResidueAtomIter_GetX; *GetY = *Chemistry::OpenBabelc::OBResidueAtomIter_GetY; *GetZ = *Chemistry::OpenBabelc::OBResidueAtomIter_GetZ; *x = *Chemistry::OpenBabelc::OBResidueAtomIter_x; *y = *Chemistry::OpenBabelc::OBResidueAtomIter_y; *z = *Chemistry::OpenBabelc::OBResidueAtomIter_z; *GetCoordinate = *Chemistry::OpenBabelc::OBResidueAtomIter_GetCoordinate; *GetVector = *Chemistry::OpenBabelc::OBResidueAtomIter_GetVector; *GetPartialCharge = *Chemistry::OpenBabelc::OBResidueAtomIter_GetPartialCharge; *GetResidue = *Chemistry::OpenBabelc::OBResidueAtomIter_GetResidue; *GetParent = *Chemistry::OpenBabelc::OBResidueAtomIter_GetParent; *GetNewBondVector = *Chemistry::OpenBabelc::OBResidueAtomIter_GetNewBondVector; *GetBond = *Chemistry::OpenBabelc::OBResidueAtomIter_GetBond; *GetNextAtom = *Chemistry::OpenBabelc::OBResidueAtomIter_GetNextAtom; *BeginBonds = *Chemistry::OpenBabelc::OBResidueAtomIter_BeginBonds; *EndBonds = *Chemistry::OpenBabelc::OBResidueAtomIter_EndBonds; *BeginBond = *Chemistry::OpenBabelc::OBResidueAtomIter_BeginBond; *NextBond = *Chemistry::OpenBabelc::OBResidueAtomIter_NextBond; *BeginNbrAtom = *Chemistry::OpenBabelc::OBResidueAtomIter_BeginNbrAtom; *NextNbrAtom = *Chemistry::OpenBabelc::OBResidueAtomIter_NextNbrAtom; *GetDistance = *Chemistry::OpenBabelc::OBResidueAtomIter_GetDistance; *GetAngle = *Chemistry::OpenBabelc::OBResidueAtomIter_GetAngle; *NewResidue = *Chemistry::OpenBabelc::OBResidueAtomIter_NewResidue; *AddResidue = *Chemistry::OpenBabelc::OBResidueAtomIter_AddResidue; *DeleteResidue = *Chemistry::OpenBabelc::OBResidueAtomIter_DeleteResidue; *AddBond = *Chemistry::OpenBabelc::OBResidueAtomIter_AddBond; *InsertBond = *Chemistry::OpenBabelc::OBResidueAtomIter_InsertBond; *DeleteBond = *Chemistry::OpenBabelc::OBResidueAtomIter_DeleteBond; *ClearBond = *Chemistry::OpenBabelc::OBResidueAtomIter_ClearBond; *HtoMethyl = *Chemistry::OpenBabelc::OBResidueAtomIter_HtoMethyl; *SetHybAndGeom = *Chemistry::OpenBabelc::OBResidueAtomIter_SetHybAndGeom; *ForceNoH = *Chemistry::OpenBabelc::OBResidueAtomIter_ForceNoH; *HasNoHForced = *Chemistry::OpenBabelc::OBResidueAtomIter_HasNoHForced; *CountFreeOxygens = *Chemistry::OpenBabelc::OBResidueAtomIter_CountFreeOxygens; *ImplicitHydrogenCount = *Chemistry::OpenBabelc::OBResidueAtomIter_ImplicitHydrogenCount; *ExplicitHydrogenCount = *Chemistry::OpenBabelc::OBResidueAtomIter_ExplicitHydrogenCount; *MemberOfRingCount = *Chemistry::OpenBabelc::OBResidueAtomIter_MemberOfRingCount; *MemberOfRingSize = *Chemistry::OpenBabelc::OBResidueAtomIter_MemberOfRingSize; *CountRingBonds = *Chemistry::OpenBabelc::OBResidueAtomIter_CountRingBonds; *SmallestBondAngle = *Chemistry::OpenBabelc::OBResidueAtomIter_SmallestBondAngle; *AverageBondAngle = *Chemistry::OpenBabelc::OBResidueAtomIter_AverageBondAngle; *BOSum = *Chemistry::OpenBabelc::OBResidueAtomIter_BOSum; *KBOSum = *Chemistry::OpenBabelc::OBResidueAtomIter_KBOSum; *HasResidue = *Chemistry::OpenBabelc::OBResidueAtomIter_HasResidue; *IsHydrogen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsHydrogen; *IsCarbon = *Chemistry::OpenBabelc::OBResidueAtomIter_IsCarbon; *IsNitrogen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsNitrogen; *IsOxygen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsOxygen; *IsSulfur = *Chemistry::OpenBabelc::OBResidueAtomIter_IsSulfur; *IsPhosphorus = *Chemistry::OpenBabelc::OBResidueAtomIter_IsPhosphorus; *IsAromatic = *Chemistry::OpenBabelc::OBResidueAtomIter_IsAromatic; *IsInRing = *Chemistry::OpenBabelc::OBResidueAtomIter_IsInRing; *IsInRingSize = *Chemistry::OpenBabelc::OBResidueAtomIter_IsInRingSize; *IsHeteroatom = *Chemistry::OpenBabelc::OBResidueAtomIter_IsHeteroatom; *IsNotCorH = *Chemistry::OpenBabelc::OBResidueAtomIter_IsNotCorH; *IsConnected = *Chemistry::OpenBabelc::OBResidueAtomIter_IsConnected; *IsOneThree = *Chemistry::OpenBabelc::OBResidueAtomIter_IsOneThree; *IsOneFour = *Chemistry::OpenBabelc::OBResidueAtomIter_IsOneFour; *IsCarboxylOxygen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsCarboxylOxygen; *IsPhosphateOxygen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsPhosphateOxygen; *IsSulfateOxygen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsSulfateOxygen; *IsNitroOxygen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsNitroOxygen; *IsAmideNitrogen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsAmideNitrogen; *IsPolarHydrogen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsPolarHydrogen; *IsNonPolarHydrogen = *Chemistry::OpenBabelc::OBResidueAtomIter_IsNonPolarHydrogen; *IsAromaticNOxide = *Chemistry::OpenBabelc::OBResidueAtomIter_IsAromaticNOxide; *IsChiral = *Chemistry::OpenBabelc::OBResidueAtomIter_IsChiral; *IsAxial = *Chemistry::OpenBabelc::OBResidueAtomIter_IsAxial; *IsClockwise = *Chemistry::OpenBabelc::OBResidueAtomIter_IsClockwise; *IsAntiClockwise = *Chemistry::OpenBabelc::OBResidueAtomIter_IsAntiClockwise; *IsPositiveStereo = *Chemistry::OpenBabelc::OBResidueAtomIter_IsPositiveStereo; *IsNegativeStereo = *Chemistry::OpenBabelc::OBResidueAtomIter_IsNegativeStereo; *HasChiralitySpecified = *Chemistry::OpenBabelc::OBResidueAtomIter_HasChiralitySpecified; *HasChiralVolume = *Chemistry::OpenBabelc::OBResidueAtomIter_HasChiralVolume; *IsHbondAcceptor = *Chemistry::OpenBabelc::OBResidueAtomIter_IsHbondAcceptor; *IsHbondDonor = *Chemistry::OpenBabelc::OBResidueAtomIter_IsHbondDonor; *IsHbondDonorH = *Chemistry::OpenBabelc::OBResidueAtomIter_IsHbondDonorH; *HasAlphaBetaUnsat = *Chemistry::OpenBabelc::OBResidueAtomIter_HasAlphaBetaUnsat; *HasBondOfOrder = *Chemistry::OpenBabelc::OBResidueAtomIter_HasBondOfOrder; *CountBondsOfOrder = *Chemistry::OpenBabelc::OBResidueAtomIter_CountBondsOfOrder; *HasNonSingleBond = *Chemistry::OpenBabelc::OBResidueAtomIter_HasNonSingleBond; *HasSingleBond = *Chemistry::OpenBabelc::OBResidueAtomIter_HasSingleBond; *HasDoubleBond = *Chemistry::OpenBabelc::OBResidueAtomIter_HasDoubleBond; *HasAromaticBond = *Chemistry::OpenBabelc::OBResidueAtomIter_HasAromaticBond; *MatchesSMARTS = *Chemistry::OpenBabelc::OBResidueAtomIter_MatchesSMARTS; *DoTransformations = *Chemistry::OpenBabelc::OBResidueAtomIter_DoTransformations; *ClassDescription = *Chemistry::OpenBabelc::OBResidueAtomIter_ClassDescription; *HasData = *Chemistry::OpenBabelc::OBResidueAtomIter_HasData; *DeleteData = *Chemistry::OpenBabelc::OBResidueAtomIter_DeleteData; *SetData = *Chemistry::OpenBabelc::OBResidueAtomIter_SetData; *DataSize = *Chemistry::OpenBabelc::OBResidueAtomIter_DataSize; *GetData = *Chemistry::OpenBabelc::OBResidueAtomIter_GetData; *BeginData = *Chemistry::OpenBabelc::OBResidueAtomIter_BeginData; *EndData = *Chemistry::OpenBabelc::OBResidueAtomIter_EndData; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolAngleIter ############## package Chemistry::OpenBabel::OBMolAngleIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolAngleIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolAngleIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolAngleIter_good; *inc = *Chemistry::OpenBabelc::OBMolAngleIter_inc; *__ref__ = *Chemistry::OpenBabelc::OBMolAngleIter___ref__; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolTorsionIter ############## package Chemistry::OpenBabel::OBMolTorsionIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolTorsionIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolTorsionIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolTorsionIter_good; *inc = *Chemistry::OpenBabelc::OBMolTorsionIter_inc; *__ref__ = *Chemistry::OpenBabelc::OBMolTorsionIter___ref__; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolPairIter ############## package Chemistry::OpenBabel::OBMolPairIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolPairIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolPairIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolPairIter_good; *inc = *Chemistry::OpenBabelc::OBMolPairIter_inc; *__ref__ = *Chemistry::OpenBabelc::OBMolPairIter___ref__; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } ############# Class : Chemistry::OpenBabel::OBMolRingIter ############## package Chemistry::OpenBabel::OBMolRingIter; use vars qw(@ISA %OWNER %ITERATORS %BLESSEDMEMBERS); @ISA = qw( Chemistry::OpenBabel ); %OWNER = (); %ITERATORS = (); sub new { my $pkg = shift; my $self = Chemistry::OpenBabelc::new_OBMolRingIter(@_); bless $self, $pkg if defined($self); } sub DESTROY { return unless $_[0]->isa('HASH'); my $self = tied(%{$_[0]}); return unless defined $self; delete $ITERATORS{$self}; if (exists $OWNER{$self}) { Chemistry::OpenBabelc::delete_OBMolRingIter($self); delete $OWNER{$self}; } } *good = *Chemistry::OpenBabelc::OBMolRingIter_good; *inc = *Chemistry::OpenBabelc::OBMolRingIter_inc; *deref = *Chemistry::OpenBabelc::OBMolRingIter_deref; *__ref__ = *Chemistry::OpenBabelc::OBMolRingIter___ref__; *swig__path_get = *Chemistry::OpenBabelc::OBMolRingIter__path_get; *swig__path_set = *Chemistry::OpenBabelc::OBMolRingIter__path_set; *swig__pathset_get = *Chemistry::OpenBabelc::OBMolRingIter__pathset_get; *swig__pathset_set = *Chemistry::OpenBabelc::OBMolRingIter__pathset_set; *Size = *Chemistry::OpenBabelc::OBMolRingIter_Size; *PathSize = *Chemistry::OpenBabelc::OBMolRingIter_PathSize; *IsAromatic = *Chemistry::OpenBabelc::OBMolRingIter_IsAromatic; *IsMember = *Chemistry::OpenBabelc::OBMolRingIter_IsMember; *IsInRing = *Chemistry::OpenBabelc::OBMolRingIter_IsInRing; *SetParent = *Chemistry::OpenBabelc::OBMolRingIter_SetParent; *GetParent = *Chemistry::OpenBabelc::OBMolRingIter_GetParent; *findCenterAndNormal = *Chemistry::OpenBabelc::OBMolRingIter_findCenterAndNormal; sub DISOWN { my $self = shift; my $ptr = tied(%$self); delete $OWNER{$ptr}; } sub ACQUIRE { my $self = shift; my $ptr = tied(%$self); $OWNER{$ptr} = 1; } # ------- VARIABLE STUBS -------- package Chemistry::OpenBabel; *FILE_SEP_CHAR = *Chemistry::OpenBabelc::FILE_SEP_CHAR; *M_PI = *Chemistry::OpenBabelc::M_PI; *RAD_TO_DEG = *Chemistry::OpenBabelc::RAD_TO_DEG; *DEG_TO_RAD = *Chemistry::OpenBabelc::DEG_TO_RAD; my %__VZero_hash; tie %__VZero_hash,"Chemistry::OpenBabel::vector3", $Chemistry::OpenBabelc::VZero; $VZero= \%__VZero_hash; bless $VZero, Chemistry::OpenBabel::vector3; my %__VX_hash; tie %__VX_hash,"Chemistry::OpenBabel::vector3", $Chemistry::OpenBabelc::VX; $VX= \%__VX_hash; bless $VX, Chemistry::OpenBabel::vector3; my %__VY_hash; tie %__VY_hash,"Chemistry::OpenBabel::vector3", $Chemistry::OpenBabelc::VY; $VY= \%__VY_hash; bless $VY, Chemistry::OpenBabel::vector3; my %__VZ_hash; tie %__VZ_hash,"Chemistry::OpenBabel::vector3", $Chemistry::OpenBabelc::VZ; $VZ= \%__VZ_hash; bless $VZ, Chemistry::OpenBabel::vector3; *UndefinedData = *Chemistry::OpenBabelc::UndefinedData; *PairData = *Chemistry::OpenBabelc::PairData; *EnergyData = *Chemistry::OpenBabelc::EnergyData; *CommentData = *Chemistry::OpenBabelc::CommentData; *ConformerData = *Chemistry::OpenBabelc::ConformerData; *ExternalBondData = *Chemistry::OpenBabelc::ExternalBondData; *RotamerList = *Chemistry::OpenBabelc::RotamerList; *VirtualBondData = *Chemistry::OpenBabelc::VirtualBondData; *RingData = *Chemistry::OpenBabelc::RingData; *TorsionData = *Chemistry::OpenBabelc::TorsionData; *AngleData = *Chemistry::OpenBabelc::AngleData; *SerialNums = *Chemistry::OpenBabelc::SerialNums; *UnitCell = *Chemistry::OpenBabelc::UnitCell; *SpinData = *Chemistry::OpenBabelc::SpinData; *ChargeData = *Chemistry::OpenBabelc::ChargeData; *SymmetryData = *Chemistry::OpenBabelc::SymmetryData; *ChiralData = *Chemistry::OpenBabelc::ChiralData; *OccupationData = *Chemistry::OpenBabelc::OccupationData; *DensityData = *Chemistry::OpenBabelc::DensityData; *ElectronicData = *Chemistry::OpenBabelc::ElectronicData; *VibrationData = *Chemistry::OpenBabelc::VibrationData; *RotationData = *Chemistry::OpenBabelc::RotationData; *NuclearData = *Chemistry::OpenBabelc::NuclearData; *SetData = *Chemistry::OpenBabelc::SetData; *CustomData0 = *Chemistry::OpenBabelc::CustomData0; *CustomData1 = *Chemistry::OpenBabelc::CustomData1; *CustomData2 = *Chemistry::OpenBabelc::CustomData2; *CustomData3 = *Chemistry::OpenBabelc::CustomData3; *CustomData4 = *Chemistry::OpenBabelc::CustomData4; *CustomData5 = *Chemistry::OpenBabelc::CustomData5; *CustomData6 = *Chemistry::OpenBabelc::CustomData6; *CustomData7 = *Chemistry::OpenBabelc::CustomData7; *CustomData8 = *Chemistry::OpenBabelc::CustomData8; *CustomData9 = *Chemistry::OpenBabelc::CustomData9; *CustomData10 = *Chemistry::OpenBabelc::CustomData10; *CustomData11 = *Chemistry::OpenBabelc::CustomData11; *CustomData12 = *Chemistry::OpenBabelc::CustomData12; *CustomData13 = *Chemistry::OpenBabelc::CustomData13; *CustomData14 = *Chemistry::OpenBabelc::CustomData14; *CustomData15 = *Chemistry::OpenBabelc::CustomData15; *any = *Chemistry::OpenBabelc::any; *fileformatInput = *Chemistry::OpenBabelc::fileformatInput; *userInput = *Chemistry::OpenBabelc::userInput; *perceived = *Chemistry::OpenBabelc::perceived; *external = *Chemistry::OpenBabelc::external; *output = *Chemistry::OpenBabelc::output; *input = *Chemistry::OpenBabelc::input; *calcvolume = *Chemistry::OpenBabelc::calcvolume; *obError = *Chemistry::OpenBabelc::obError; *obWarning = *Chemistry::OpenBabelc::obWarning; *obInfo = *Chemistry::OpenBabelc::obInfo; *obAuditMsg = *Chemistry::OpenBabelc::obAuditMsg; *obDebug = *Chemistry::OpenBabelc::obDebug; my %__obErrorLog_hash; tie %__obErrorLog_hash,"Chemistry::OpenBabel::OBMessageHandler", $Chemistry::OpenBabelc::obErrorLog; $obErrorLog= \%__obErrorLog_hash; bless $obErrorLog, Chemistry::OpenBabel::OBMessageHandler; *NOTREADABLE = *Chemistry::OpenBabelc::NOTREADABLE; *READONEONLY = *Chemistry::OpenBabelc::READONEONLY; *READBINARY = *Chemistry::OpenBabelc::READBINARY; *ZEROATOMSOK = *Chemistry::OpenBabelc::ZEROATOMSOK; *NOTWRITABLE = *Chemistry::OpenBabelc::NOTWRITABLE; *WRITEONEONLY = *Chemistry::OpenBabelc::WRITEONEONLY; *WRITEBINARY = *Chemistry::OpenBabelc::WRITEBINARY; *READXML = *Chemistry::OpenBabelc::READXML; *DEFAULTFORMAT = *Chemistry::OpenBabelc::DEFAULTFORMAT; *MAXSETNO = *Chemistry::OpenBabelc::MAXSETNO; *MAXELEM = *Chemistry::OpenBabelc::MAXELEM; *MINELEM = *Chemistry::OpenBabelc::MINELEM; *MAXRES = *Chemistry::OpenBabelc::MAXRES; *MINRES = *Chemistry::OpenBabelc::MINRES; *AA_ALA = *Chemistry::OpenBabelc::AA_ALA; *AA_GLY = *Chemistry::OpenBabelc::AA_GLY; *AA_LEU = *Chemistry::OpenBabelc::AA_LEU; *AA_SER = *Chemistry::OpenBabelc::AA_SER; *AA_VAL = *Chemistry::OpenBabelc::AA_VAL; *AA_THR = *Chemistry::OpenBabelc::AA_THR; *AA_LYS = *Chemistry::OpenBabelc::AA_LYS; *AA_ASP = *Chemistry::OpenBabelc::AA_ASP; *AA_ILE = *Chemistry::OpenBabelc::AA_ILE; *AA_ASN = *Chemistry::OpenBabelc::AA_ASN; *AA_GLU = *Chemistry::OpenBabelc::AA_GLU; *AA_PRO = *Chemistry::OpenBabelc::AA_PRO; *AA_ARG = *Chemistry::OpenBabelc::AA_ARG; *AA_PHE = *Chemistry::OpenBabelc::AA_PHE; *AA_GLN = *Chemistry::OpenBabelc::AA_GLN; *AA_TYR = *Chemistry::OpenBabelc::AA_TYR; *AA_HIS = *Chemistry::OpenBabelc::AA_HIS; *AA_CYS = *Chemistry::OpenBabelc::AA_CYS; *AA_MET = *Chemistry::OpenBabelc::AA_MET; *AA_TRP = *Chemistry::OpenBabelc::AA_TRP; *ACIDIC = *Chemistry::OpenBabelc::ACIDIC; *ACYCLIC = *Chemistry::OpenBabelc::ACYCLIC; *ALIPHATIC = *Chemistry::OpenBabelc::ALIPHATIC; *AROMATIC = *Chemistry::OpenBabelc::AROMATIC; *BASIC = *Chemistry::OpenBabelc::BASIC; *BURIED = *Chemistry::OpenBabelc::BURIED; *CHARGED = *Chemistry::OpenBabelc::CHARGED; *CYCLIC = *Chemistry::OpenBabelc::CYCLIC; *HYDROPHOBIC = *Chemistry::OpenBabelc::HYDROPHOBIC; *LARGE = *Chemistry::OpenBabelc::LARGE; *MEDIUM = *Chemistry::OpenBabelc::MEDIUM; *NEGATIVE = *Chemistry::OpenBabelc::NEGATIVE; *NEUTRAL = *Chemistry::OpenBabelc::NEUTRAL; *POLAR = *Chemistry::OpenBabelc::POLAR; *POSITIVE = *Chemistry::OpenBabelc::POSITIVE; *SMALL = *Chemistry::OpenBabelc::SMALL; *SURFACE = *Chemistry::OpenBabelc::SURFACE; *ALPHA_CARBON = *Chemistry::OpenBabelc::ALPHA_CARBON; *AMINO_BACKBONE = *Chemistry::OpenBabelc::AMINO_BACKBONE; *BACKBONE = *Chemistry::OpenBabelc::BACKBONE; *CYSTEINE_SULPHUR = *Chemistry::OpenBabelc::CYSTEINE_SULPHUR; *LIGAND = *Chemistry::OpenBabelc::LIGAND; *NUCLEIC_BACKBONE = *Chemistry::OpenBabelc::NUCLEIC_BACKBONE; *SHAPELY_BACKBONE = *Chemistry::OpenBabelc::SHAPELY_BACKBONE; *SHAPELY_SPECIAL = *Chemistry::OpenBabelc::SHAPELY_SPECIAL; *SIDECHAIN = *Chemistry::OpenBabelc::SIDECHAIN; *SUGAR_PHOSPHATE = *Chemistry::OpenBabelc::SUGAR_PHOSPHATE; *ALA = *Chemistry::OpenBabelc::ALA; *GLY = *Chemistry::OpenBabelc::GLY; *LEU = *Chemistry::OpenBabelc::LEU; *SER = *Chemistry::OpenBabelc::SER; *VAL = *Chemistry::OpenBabelc::VAL; *LYS = *Chemistry::OpenBabelc::LYS; *ASP = *Chemistry::OpenBabelc::ASP; *ILE = *Chemistry::OpenBabelc::ILE; *ASN = *Chemistry::OpenBabelc::ASN; *GLU = *Chemistry::OpenBabelc::GLU; *PRO = *Chemistry::OpenBabelc::PRO; *ARG = *Chemistry::OpenBabelc::ARG; *PHE = *Chemistry::OpenBabelc::PHE; *GLN = *Chemistry::OpenBabelc::GLN; *TYR = *Chemistry::OpenBabelc::TYR; *HIS = *Chemistry::OpenBabelc::HIS; *CYS = *Chemistry::OpenBabelc::CYS; *MET = *Chemistry::OpenBabelc::MET; *TRP = *Chemistry::OpenBabelc::TRP; *ASX = *Chemistry::OpenBabelc::ASX; *GLX = *Chemistry::OpenBabelc::GLX; *PCA = *Chemistry::OpenBabelc::PCA; *HYP = *Chemistry::OpenBabelc::HYP; *A = *Chemistry::OpenBabelc::A; *C = *Chemistry::OpenBabelc::C; *G = *Chemistry::OpenBabelc::G; *T = *Chemistry::OpenBabelc::T; *U = *Chemistry::OpenBabelc::U; *UPLUS = *Chemistry::OpenBabelc::UPLUS; *I = *Chemistry::OpenBabelc::I; *_1MA = *Chemistry::OpenBabelc::_1MA; *_5MC = *Chemistry::OpenBabelc::_5MC; *OMC = *Chemistry::OpenBabelc::OMC; *_1MG = *Chemistry::OpenBabelc::_1MG; *_2MG = *Chemistry::OpenBabelc::_2MG; *M2G = *Chemistry::OpenBabelc::M2G; *_7MG = *Chemistry::OpenBabelc::_7MG; *OMG = *Chemistry::OpenBabelc::OMG; *YG = *Chemistry::OpenBabelc::YG; *H2U = *Chemistry::OpenBabelc::H2U; *_5MU = *Chemistry::OpenBabelc::_5MU; *PSU = *Chemistry::OpenBabelc::PSU; *UNK = *Chemistry::OpenBabelc::UNK; *ACE = *Chemistry::OpenBabelc::ACE; *FOR = *Chemistry::OpenBabelc::FOR; *HOH = *Chemistry::OpenBabelc::HOH; *DOD = *Chemistry::OpenBabelc::DOD; *SO4 = *Chemistry::OpenBabelc::SO4; *PO4 = *Chemistry::OpenBabelc::PO4; *NAD = *Chemistry::OpenBabelc::NAD; *COA = *Chemistry::OpenBabelc::COA; *NAP = *Chemistry::OpenBabelc::NAP; *NDP = *Chemistry::OpenBabelc::NDP; *AMINO = *Chemistry::OpenBabelc::AMINO; *AMINO_NUCLEO = *Chemistry::OpenBabelc::AMINO_NUCLEO; *COENZYME = *Chemistry::OpenBabelc::COENZYME; *ION = *Chemistry::OpenBabelc::ION; *NUCLEO = *Chemistry::OpenBabelc::NUCLEO; *PROTEIN = *Chemistry::OpenBabelc::PROTEIN; *PURINE = *Chemistry::OpenBabelc::PURINE; *PYRIMIDINE = *Chemistry::OpenBabelc::PYRIMIDINE; *SOLVENT = *Chemistry::OpenBabelc::SOLVENT; *WATER = *Chemistry::OpenBabelc::WATER; *Residue = *Chemistry::OpenBabelc::Residue; *ElemDesc = *Chemistry::OpenBabelc::ElemDesc; *ResNo = *Chemistry::OpenBabelc::ResNo; *ElemNo = *Chemistry::OpenBabelc::ElemNo; *OB_4RING_ATOM = *Chemistry::OpenBabelc::OB_4RING_ATOM; *OB_3RING_ATOM = *Chemistry::OpenBabelc::OB_3RING_ATOM; *OB_AROMATIC_ATOM = *Chemistry::OpenBabelc::OB_AROMATIC_ATOM; *OB_RING_ATOM = *Chemistry::OpenBabelc::OB_RING_ATOM; *OB_CSTEREO_ATOM = *Chemistry::OpenBabelc::OB_CSTEREO_ATOM; *OB_ACSTEREO_ATOM = *Chemistry::OpenBabelc::OB_ACSTEREO_ATOM; *OB_DONOR_ATOM = *Chemistry::OpenBabelc::OB_DONOR_ATOM; *OB_ACCEPTOR_ATOM = *Chemistry::OpenBabelc::OB_ACCEPTOR_ATOM; *OB_CHIRAL_ATOM = *Chemistry::OpenBabelc::OB_CHIRAL_ATOM; *OB_POS_CHIRAL_ATOM = *Chemistry::OpenBabelc::OB_POS_CHIRAL_ATOM; *OB_NEG_CHIRAL_ATOM = *Chemistry::OpenBabelc::OB_NEG_CHIRAL_ATOM; *OB_ATOM_HAS_NO_H = *Chemistry::OpenBabelc::OB_ATOM_HAS_NO_H; *OB_AROMATIC_BOND = *Chemistry::OpenBabelc::OB_AROMATIC_BOND; *OB_WEDGE_BOND = *Chemistry::OpenBabelc::OB_WEDGE_BOND; *OB_HASH_BOND = *Chemistry::OpenBabelc::OB_HASH_BOND; *OB_RING_BOND = *Chemistry::OpenBabelc::OB_RING_BOND; *OB_TORUP_BOND = *Chemistry::OpenBabelc::OB_TORUP_BOND; *OB_TORDOWN_BOND = *Chemistry::OpenBabelc::OB_TORDOWN_BOND; *OB_KSINGLE_BOND = *Chemistry::OpenBabelc::OB_KSINGLE_BOND; *OB_KDOUBLE_BOND = *Chemistry::OpenBabelc::OB_KDOUBLE_BOND; *OB_KTRIPLE_BOND = *Chemistry::OpenBabelc::OB_KTRIPLE_BOND; *OB_CLOSURE_BOND = *Chemistry::OpenBabelc::OB_CLOSURE_BOND; *OB_SSSR_MOL = *Chemistry::OpenBabelc::OB_SSSR_MOL; *OB_RINGFLAGS_MOL = *Chemistry::OpenBabelc::OB_RINGFLAGS_MOL; *OB_AROMATIC_MOL = *Chemistry::OpenBabelc::OB_AROMATIC_MOL; *OB_ATOMTYPES_MOL = *Chemistry::OpenBabelc::OB_ATOMTYPES_MOL; *OB_CHIRALITY_MOL = *Chemistry::OpenBabelc::OB_CHIRALITY_MOL; *OB_PCHARGE_MOL = *Chemistry::OpenBabelc::OB_PCHARGE_MOL; *OB_HYBRID_MOL = *Chemistry::OpenBabelc::OB_HYBRID_MOL; *OB_IMPVAL_MOL = *Chemistry::OpenBabelc::OB_IMPVAL_MOL; *OB_KEKULE_MOL = *Chemistry::OpenBabelc::OB_KEKULE_MOL; *OB_CLOSURE_MOL = *Chemistry::OpenBabelc::OB_CLOSURE_MOL; *OB_H_ADDED_MOL = *Chemistry::OpenBabelc::OB_H_ADDED_MOL; *OB_PH_CORRECTED_MOL = *Chemistry::OpenBabelc::OB_PH_CORRECTED_MOL; *OB_AROM_CORRECTED_MOL = *Chemistry::OpenBabelc::OB_AROM_CORRECTED_MOL; *OB_CHAINS_MOL = *Chemistry::OpenBabelc::OB_CHAINS_MOL; *OB_TCHARGE_MOL = *Chemistry::OpenBabelc::OB_TCHARGE_MOL; *OB_TSPIN_MOL = *Chemistry::OpenBabelc::OB_TSPIN_MOL; *OB_CURRENT_CONFORMER = *Chemistry::OpenBabelc::OB_CURRENT_CONFORMER; my %__etab_hash; tie %__etab_hash,"Chemistry::OpenBabel::OBElementTable", $Chemistry::OpenBabelc::etab; $etab= \%__etab_hash; bless $etab, Chemistry::OpenBabel::OBElementTable; my %__ttab_hash; tie %__ttab_hash,"Chemistry::OpenBabel::OBTypeTable", $Chemistry::OpenBabelc::ttab; $ttab= \%__ttab_hash; bless $ttab, Chemistry::OpenBabel::OBTypeTable; my %__isotab_hash; tie %__isotab_hash,"Chemistry::OpenBabel::OBIsotopeTable", $Chemistry::OpenBabelc::isotab; $isotab= \%__isotab_hash; bless $isotab, Chemistry::OpenBabel::OBIsotopeTable; *aromtyper = *Chemistry::OpenBabelc::aromtyper; *atomtyper = *Chemistry::OpenBabelc::atomtyper; *chainsparser = *Chemistry::OpenBabelc::chainsparser; my %__resdat_hash; tie %__resdat_hash,"Chemistry::OpenBabel::OBResidueData", $Chemistry::OpenBabelc::resdat; $resdat= \%__resdat_hash; bless $resdat, Chemistry::OpenBabel::OBResidueData; *BUFF_SIZE = *Chemistry::OpenBabelc::BUFF_SIZE; *OBFF_LOGLVL_NONE = *Chemistry::OpenBabelc::OBFF_LOGLVL_NONE; *OBFF_LOGLVL_LOW = *Chemistry::OpenBabelc::OBFF_LOGLVL_LOW; *OBFF_LOGLVL_MEDIUM = *Chemistry::OpenBabelc::OBFF_LOGLVL_MEDIUM; *OBFF_LOGLVL_HIGH = *Chemistry::OpenBabelc::OBFF_LOGLVL_HIGH; *OBFF_ENERGY = *Chemistry::OpenBabelc::OBFF_ENERGY; *OBFF_EBOND = *Chemistry::OpenBabelc::OBFF_EBOND; *OBFF_EANGLE = *Chemistry::OpenBabelc::OBFF_EANGLE; *OBFF_ESTRBND = *Chemistry::OpenBabelc::OBFF_ESTRBND; *OBFF_ETORSION = *Chemistry::OpenBabelc::OBFF_ETORSION; *OBFF_EOOP = *Chemistry::OpenBabelc::OBFF_EOOP; *OBFF_EVDW = *Chemistry::OpenBabelc::OBFF_EVDW; *OBFF_EELECTROSTATIC = *Chemistry::OpenBabelc::OBFF_EELECTROSTATIC; *OBFF_NUMERICAL_GRADIENT = *Chemistry::OpenBabelc::OBFF_NUMERICAL_GRADIENT; *OBFF_ANALYTICAL_GRADIENT = *Chemistry::OpenBabelc::OBFF_ANALYTICAL_GRADIENT; *KCAL_TO_KJ = *Chemistry::OpenBabelc::KCAL_TO_KJ; 1;