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/********************************************************************** |
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obiter.h - STL-style iterators for Open Babel. |
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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#ifndef OB_OBITER_H |
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#define OB_OBITER_H |
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#include <vector> |
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namespace OpenBabel |
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{ |
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class OBMol; |
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class OBAtom; |
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class OBBond; |
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class OBResidue; |
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//! \brief Iterate over all atoms in an OBMol |
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class OBAPI OBMolAtomIter { |
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std::vector<OBNodeBase*>::iterator _i; |
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OBMol *_parent; |
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OBAtom *_ptr; |
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public: |
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OBMolAtomIter() { _parent = NULL; _ptr = NULL; } |
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OBMolAtomIter(OBMol *mol); |
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OBMolAtomIter(OBMol &mol); |
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OBMolAtomIter(const OBMolAtomIter &ai); |
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OBMolAtomIter& operator=(const OBMolAtomIter &ai); |
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operator bool() const { return _ptr != NULL; } |
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OBMolAtomIter operator++(int); |
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OBAtom* operator->() const { return _ptr; } |
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OBAtom& operator*() const { return *_ptr; } |
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}; |
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//! \brief Iterate over all bonds in an OBMol |
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class OBAPI OBMolBondIter { |
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std::vector<OBEdgeBase*>::iterator _i; |
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OBMol *_parent; |
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OBBond *_ptr; |
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public: |
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OBMolBondIter() { _parent = NULL; _ptr = NULL; } |
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OBMolBondIter(OBMol *mol); |
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OBMolBondIter(OBMol &mol); |
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OBMolBondIter(const OBMolBondIter &bi); |
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OBMolBondIter& operator=(const OBMolBondIter &bi); |
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operator bool() const { return _ptr != NULL; } |
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OBMolBondIter operator++(int); |
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OBBond* operator->() const { return _ptr; } |
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OBBond& operator*() const { return *_ptr; } |
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}; |
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//! \brief Iterate over all neighboring atoms to an OBAtom |
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class OBAPI OBAtomAtomIter { |
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std::vector<OBEdgeBase*>::iterator _i; |
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OBAtom *_parent; |
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OBAtom *_ptr; |
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public: |
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OBAtomAtomIter() { _parent = NULL; _ptr = NULL; } |
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OBAtomAtomIter(OBAtom *atm); |
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OBAtomAtomIter(OBAtom &atm); |
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OBAtomAtomIter(const OBAtomAtomIter &ai); |
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OBAtomAtomIter& operator=(const OBAtomAtomIter &ai); |
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operator bool() const { return _ptr != NULL; } |
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OBAtomAtomIter operator++(int); |
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OBAtom* operator->() const { return _ptr; } |
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OBAtom& operator*() const { return *_ptr;} |
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}; |
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//! \brief Iterate over all bonds on an OBAtom |
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class OBAPI OBAtomBondIter { |
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std::vector<OBEdgeBase*>::iterator _i; |
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OBAtom *_parent; |
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OBBond *_ptr; |
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public: |
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OBAtomBondIter() { _parent = NULL; _ptr = NULL; } |
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OBAtomBondIter(OBAtom *atm); |
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OBAtomBondIter(OBAtom &atm); |
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OBAtomBondIter(const OBAtomBondIter &bi); |
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OBAtomBondIter& operator=(const OBAtomBondIter &bi); |
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operator bool() const { return _ptr != NULL; } |
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OBAtomBondIter operator++(int); |
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OBBond* operator->() const { return _ptr; } |
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OBBond& operator*() const { return *_ptr;} |
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}; |
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//! \brief Iterate over all residues in an OBMol |
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class OBAPI OBResidueIter { |
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std::vector<OBResidue*>::iterator _i; |
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OBResidue *_ptr; |
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OBMol *_parent; |
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public: |
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OBResidueIter() { _parent = NULL; _ptr = NULL; } |
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OBResidueIter(OBMol *mol); |
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OBResidueIter(OBMol &mol); |
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OBResidueIter(const OBResidueIter &ri); |
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OBResidueIter& operator=(const OBResidueIter &ri); |
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operator bool() const { return _ptr != NULL; } |
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OBResidueIter operator++(int); |
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OBResidue* operator->() const{ return _ptr; } |
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OBResidue& operator*() const { return *_ptr;} |
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}; |
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//! \brief Iterate over all atoms in an OBResidue |
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class OBAPI OBResidueAtomIter { |
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std::vector<OBAtom*>::iterator _i; |
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OBResidue *_parent; |
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OBAtom *_ptr; |
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public: |
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OBResidueAtomIter() { _parent = NULL; _ptr = NULL; } |
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OBResidueAtomIter(OBResidue *res); |
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OBResidueAtomIter(OBResidue &res); |
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OBResidueAtomIter(const OBResidueAtomIter &ri); |
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OBResidueAtomIter &operator = (const OBResidueAtomIter &ri); |
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operator bool() const { return _ptr != NULL; } |
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OBResidueAtomIter operator++ (int); |
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OBAtom *operator->() const { return _ptr; } |
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OBAtom &operator*() const { return *_ptr;} |
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}; |
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#define FOR_ATOMS_OF_MOL(a,m) for( OBMolAtomIter a(m); a; a++ ) |
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#define FOR_BONDS_OF_MOL(b,m) for( OBMolBondIter b(m); b; b++ ) |
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#define FOR_NBORS_OF_ATOM(a,p) for( OBAtomAtomIter a(p); a; a++ ) |
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#define FOR_BONDS_OF_ATOM(b,p) for( OBAtomBondIter b(p); b; b++ ) |
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#define FOR_RESIDUES_OF_MOL(r,m) for( OBResidueIter r(m); r; r++ ) |
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#define FOR_ATOMS_OF_RESIDUE(a,r) for( OBResidueAtomIter a(r); a; a++ ) |
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} // namespace OpenBabel |
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#endif // OB_OBITER_H |
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//! \file obiter.h |
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//! \brief STL-style iterators for Open Babel. |
