obiter.h File Reference

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

Go to the source code of this file.

Classes
class	OBMolAtomIter
class	OBMolAtomDFSIter
class	OBMolAtomBFSIter
class	OBMolBondBFSIter
class	OBMolBondIter
class	OBAtomAtomIter
class	OBAtomBondIter
class	OBResidueIter
class	OBResidueAtomIter
class	OBMolAngleIter
class	OBMolTorsionIter
class	OBMolPairIter
class	OBMolRingIter

Namespaces
	OpenBabel

Macros
#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 )

Detailed Description

STL-style iterators for Open Babel.

Macro Definition Documentation

FOR_ATOMS_OF_MOL

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

Referenced by OpenBabel::AssignOBAromaticityModel(), OBMol::AssignTotalChargeToAtoms(), OBBuilder::Build(), OpenBabel::CanonicalLabels(), OpenBabel::CompileAutomorphismQuery(), OpenBabel::CompileMoleculeQuery(), OBForceField::ConjugateGradientsInitialize(), OBForceField::ConjugateGradientsTakeNSteps(), OBBuilder::CorrectStereoAtoms(), OBForceField::CorrectVelocities(), OBForceField::DetectExplosion(), OBForceField::DistanceGeometry(), OBUnitCell::FillUnitCell(), OBMol::FindAngles(), OpenBabel::findMetalloceneBonds(), OpenBabel::FindRingAtomsAndBonds2(), OBForceField::GenerateVelocities(), OBForceField::GetAtomTypes(), OBForceField::GetCoordinates(), OBChargeModel::GetDipoleMoment(), OBForceField::GetGrid(), OBForceField::GetPartialCharges(), OBMol::GetSpacedFormula(), OpenBabel::InternalToCartesian(), OBForceField::IsSetupNeeded(), OBForceField::MolecularDynamicsTakeNSteps(), OpenBabel::NeedsDoubleBond(), OBGraphSym::OBGraphSym(), OBChainsParser::PerceiveChains(), OBForceField::PrintFormalCharges(), OBForceField::PrintPartialCharges(), OBForceField::PrintTypes(), OBForceField::PrintVelocities(), AliasData::RevertToAliasForm(), OBForceField::SetConformers(), OBForceField::SetCoordinates(), OBForceField::SteepestDescentTakeNSteps(), OBPointGroup::Symmetrize(), and OBAlign::UpdateCoords().

FOR_BONDS_OF_MOL

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

Referenced by OBBuilder::Build(), OpenBabel::CanonicalLabels(), OpenBabel::CompileAutomorphismQuery(), OpenBabel::CompileMoleculeQuery(), OBMol::CopySubstructure(), OBForceField::DetectExplosion(), OBDepict::DrawMolecule(), OpenBabel::FindRingAtomsAndBonds2(), OBForceField::IsSetupNeeded(), and OBMol::PerceiveBondOrders().

FOR_NBORS_OF_ATOM

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

Referenced by OpenBabel::addNbrs(), OBBuilder::AddNbrs(), OBBuilder::Build(), OBBuilder::Connect(), OBBuilder::CorrectStereoAtoms(), OBForceField::DistanceGeometry(), OBMol::FindAngles(), OpenBabel::findMetalloceneBonds(), OpenBabel::getFragment(), OBBuilder::GetNewBondVector(), OBAtom::IsHbondAcceptor(), OBBuilder::IsSpiroAtom(), OBChainsParser::PerceiveChains(), OBRotorList::RemoveSymVals(), and OBChainsParser::~OBChainsParser().

FOR_BONDS_OF_ATOM

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

Referenced by OpenBabel::CanonicalLabels(), OBMol::ConvertZeroBonds(), OBMol::CopySubstructure(), OBBuilder::CorrectStereoAtoms(), OBMol::FindChildren(), OpenBabel::FindExocyclicAtom(), OpenBabel::findMetalloceneBonds(), OpenBabel::HasExocyclicBondToOxygenMinus(), OpenBabel::HasExocyclicDblBondToHet(), OpenBabel::HasExocyclicDblBondToOxygen(), OpenBabel::NeedsDoubleBond(), and OpenBabel::OBBondGetSmallestRingSize().

FOR_RESIDUES_OF_MOL

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

FOR_ATOMS_OF_RESIDUE

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

Referenced by OBMol::operator+=().

FOR_DFS_OF_MOL

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

Referenced by OBBuilder::Build().

FOR_BFS_OF_MOL

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

FOR_BONDBFS_OF_MOL

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

FOR_RINGS_OF_MOL

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

Referenced by OBRotamerList::Setup().

FOR_ANGLES_OF_MOL

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

FOR_TORSIONS_OF_MOL

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

FOR_PAIRS_OF_MOL

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

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