obiter.h File Reference

STL-style iterators for Open Babel. More...

#include <openbabel/babelconfig.h>
#include <openbabel/base.h>
#include <openbabel/bitvec.h>
#include <vector>
#include <stack>
#include <queue>

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Classes
class	OBMolAtomIter
	Iterate over all atoms in an OBMol. More...
class	OBMolAtomDFSIter
	Iterate over all atoms in an OBMol in a depth-first search (DFS). More...
class	OBMolAtomBFSIter
	Iterate over all atoms in an OBMol in a breadth-first search (BFS). More...
class	OBMolBondBFSIter
	Iterate over all bonds in an OBMol in a breadth-first search (BFS). More...
class	OBMolBondIter
	Iterate over all bonds in an OBMol. More...
class	OBAtomAtomIter
	Iterate over all neighboring atoms to an OBAtom. More...
class	OBAtomBondIter
	Iterate over all bonds on an OBAtom. More...
class	OBResidueIter
	Iterate over all residues in an OBMol. More...
class	OBResidueAtomIter
	Iterate over all atoms in an OBResidue. More...
class	OBMolAngleIter
	Iterate over all angles in an OBMol. More...
class	OBMolTorsionIter
	Iterate over all torsions in an OBMol. More...
class	OBMolPairIter
	Iterate over all pairs of atoms (>1-4) in an OBMol. More...
class	OBMolRingIter
	Iterate over all rings in an OBMol. More...
Namespaces
namespace	OpenBabel
Defines
#define	FOR_ATOMS_OF_MOL(a, m)   for( OpenBabel::OBMolAtomIter a(m); a; ++a )
#define	FOR_BONDS_OF_MOL(b, m)   for( OpenBabel::OBMolBondIter b(m); b; ++b )
#define	FOR_NBORS_OF_ATOM(a, p)   for( OpenBabel::OBAtomAtomIter a(p); a; ++a )
#define	FOR_BONDS_OF_ATOM(b, p)   for( OpenBabel::OBAtomBondIter b(p); b; ++b )
#define	FOR_RESIDUES_OF_MOL(r, m)   for( OpenBabel::OBResidueIter r(m); r; ++r )
#define	FOR_ATOMS_OF_RESIDUE(a, r)   for( OpenBabel::OBResidueAtomIter a(r); a; ++a )
#define	FOR_DFS_OF_MOL(a, m)   for( OpenBabel::OBMolAtomDFSIter a(m); a; ++a )
#define	FOR_BFS_OF_MOL(a, m)   for( OpenBabel::OBMolAtomBFSIter a(m); a; ++a )
#define	FOR_BONDBFS_OF_MOL(b, m)   for( OpenBabel::OBMolBondBFSIter b(m); b; ++b )
#define	FOR_RINGS_OF_MOL(r, m)   for( OpenBabel::OBMolRingIter r(m); r; ++r )
#define	FOR_ANGLES_OF_MOL(a, m)   for( OpenBabel::OBMolAngleIter a(m); a; ++a )
#define	FOR_TORSIONS_OF_MOL(t, m)   for( OpenBabel::OBMolTorsionIter t(m); t; ++t )
#define	FOR_PAIRS_OF_MOL(p, m)   for( OpenBabel::OBMolPairIter p(m); p; ++p )

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Detailed Description

STL-style iterators for Open Babel.

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Define Documentation

#define FOR_ATOMS_OF_MOL	(		a,
			m
	)			for( OpenBabel::OBMolAtomIter a(m); a; ++a )

Referenced by OBBuilder::Build(), OpenBabel::CanonicalLabels(), OpenBabel::CompileAutomorphismQuery(), OpenBabel::CompileMoleculeQuery(), OBForceField::ConjugateGradientsInitialize(), OBForceField::ConjugateGradientsTakeNSteps(), OBAtomTyper::CorrectAromaticNitrogens(), OBForceField::CorrectVelocities(), OBForceField::DetectExplosion(), OBForceField::DistanceGeometry(), OBUnitCell::FillUnitCell(), OBMol::FindAngles(), OpenBabel::findMetalloceneBonds(), OBForceField::GenerateVelocities(), OBForceField::GetAtomTypes(), OBForceField::GetCoordinates(), OBChargeModel::GetDipoleMoment(), OBForceField::GetGrid(), OBForceField::GetPartialCharges(), OBMol::GetSpacedFormula(), OpenBabel::has_leftover_electrons(), OpenBabel::InternalToCartesian(), OBForceField::IsSetupNeeded(), OBForceField::MolecularDynamicsTakeNSteps(), OBGraphSym::OBGraphSym(), OBMol::operator=(), OBChainsParser::PerceiveChains(), OBForceField::PrintFormalCharges(), OBForceField::PrintPartialCharges(), OBForceField::PrintTypes(), OBForceField::PrintVelocities(), AliasData::RevertToAliasForm(), OBForceField::SetConformers(), OBForceField::SetCoordinates(), OBForceField::Setup(), OBForceField::SteepestDescentTakeNSteps(), OBPointGroup::Symmetrize(), and OBAlign::UpdateCoords().

#define FOR_BONDS_OF_MOL	(		b,
			m
	)			for( OpenBabel::OBMolBondIter b(m); b; ++b )

Referenced by OBBuilder::Build(), OpenBabel::CanonicalLabels(), OpenBabel::CompileAutomorphismQuery(), OpenBabel::CompileMoleculeQuery(), OBForceField::DetectExplosion(), OBMol::GetNextFragment(), OBForceField::IsSetupNeeded(), and OBMol::NewPerceiveKekuleBonds().

#define FOR_NBORS_OF_ATOM	(		a,
			p
	)			for( OpenBabel::OBAtomAtomIter a(p); a; ++a )

Referenced by OpenBabel::addNbrs(), OBBuilder::AddNbrs(), OBBuilder::Build(), OBBuilder::Connect(), OBForceField::DistanceGeometry(), OBMol::FindAngles(), OpenBabel::findMetalloceneBonds(), OpenBabel::getFragment(), OBBuilder::GetNewBondVector(), and OBChainsParser::PerceiveChains().

#define FOR_BONDS_OF_ATOM	(		b,
			p
	)			for( OpenBabel::OBAtomBondIter b(p); b; ++b )

Referenced by OpenBabel::CanonicalLabels(), OBBuilder::CorrectStereoAtoms(), OBMol::FindChildren(), OpenBabel::get_bonds_of_ring(), OpenBabel::has_leftover_electrons(), and OBBuilder::IsSpiroAtom().

#define FOR_RESIDUES_OF_MOL	(		r,
			m
	)			for( OpenBabel::OBResidueIter r(m); r; ++r )

#define FOR_ATOMS_OF_RESIDUE	(		a,
			r
	)			for( OpenBabel::OBResidueAtomIter a(r); a; ++a )

Referenced by OBMol::operator+=().

#define FOR_DFS_OF_MOL	(		a,
			m
	)			for( OpenBabel::OBMolAtomDFSIter a(m); a; ++a )

Referenced by OBBuilder::Build().

#define FOR_BFS_OF_MOL	(		a,
			m
	)			for( OpenBabel::OBMolAtomBFSIter a(m); a; ++a )

#define FOR_BONDBFS_OF_MOL	(		b,
			m
	)			for( OpenBabel::OBMolBondBFSIter b(m); b; ++b )

#define FOR_RINGS_OF_MOL	(		r,
			m
	)			for( OpenBabel::OBMolRingIter r(m); r; ++r )

#define FOR_ANGLES_OF_MOL	(		a,
			m
	)			for( OpenBabel::OBMolAngleIter a(m); a; ++a )

#define FOR_TORSIONS_OF_MOL	(		t,
			m
	)			for( OpenBabel::OBMolTorsionIter t(m); t; ++t )

#define FOR_PAIRS_OF_MOL	(		p,
			m
	)			for( OpenBabel::OBMolPairIter p(m); p; ++p )

Referenced by OBForceField::GetNumPairs(), and OBForceField::UpdatePairsSimple().