Chemical Data Processing Library C++ API - Version 1.1.1
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#include <Molecule.hpp>
Public Types | |
typedef std::shared_ptr< Molecule > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated Molecule instances. More... | |
typedef AtomContainer::ConstAtomIterator | ConstAtomIterator |
A constant random access iterator used to iterate over the atoms of the molecule. More... | |
typedef AtomContainer::AtomIterator | AtomIterator |
A mutable random access iterator used to iterate over the atoms of the molecule. More... | |
typedef BondContainer::ConstBondIterator | ConstBondIterator |
A constant random access iterator used to iterate over the bonds of the molecule. More... | |
typedef BondContainer::BondIterator | BondIterator |
A mutable random access iterator used to iterate over the bonds of the molecule. More... | |
typedef std::function< void(Molecule &, const MolecularGraph &)> | CopyPostprocessingFunction |
Public Types inherited from CDPL::Chem::MolecularGraph | |
typedef std::shared_ptr< MolecularGraph > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated MolecularGraph instances. More... | |
Public Types inherited from CDPL::Chem::AtomContainer | |
typedef Util::IndexedElementIterator< const Atom, ConstAtomAccessor > | ConstAtomIterator |
A constant random access iterator used to iterate over the stored const Chem::Atom objects. More... | |
typedef Util::IndexedElementIterator< Atom, AtomAccessor > | AtomIterator |
A mutable random access iterator used to iterate over the stored Chem::Atom objects. More... | |
Public Types inherited from CDPL::Chem::Entity3DContainer | |
typedef Util::IndexedElementIterator< const Entity3D, ConstEntityAccessor > | ConstEntityIterator |
A constant random access iterator used to iterate over the stored const Chem::Entity3D objects. More... | |
typedef Util::IndexedElementIterator< Entity3D, EntityAccessor > | EntityIterator |
A mutable random access iterator used to iterate over the stored Chem::Entity3D objects. More... | |
Public Types inherited from CDPL::Chem::BondContainer | |
typedef Util::IndexedElementIterator< const Bond, ConstBondAccessor > | ConstBondIterator |
A constant random access iterator used to iterate over the stored const Chem::Bond objects. More... | |
typedef Util::IndexedElementIterator< Bond, BondAccessor > | BondIterator |
A mutable random access iterator used to iterate over the stored Chem::Bond objects. More... | |
Public Types inherited from CDPL::Base::PropertyContainer | |
typedef PropertyMap::value_type | PropertyEntry |
A Base::LookupKey / Base::Any pair that stores the property value for a given property key. More... | |
typedef PropertyMap::const_iterator | ConstPropertyIterator |
A constant iterator used to iterate over the property entries. More... | |
Public Member Functions | |
virtual | ~Molecule () |
Virtual destructor. More... | |
virtual void | clear ()=0 |
Removes all atoms and bonds and clears all properties of the molecule. More... | |
virtual std::size_t | getNumAtoms () const =0 |
Returns the number of explicit atoms. More... | |
virtual std::size_t | getNumBonds () const =0 |
Returns the number of explicit bonds. More... | |
virtual const Atom & | getAtom (std::size_t idx) const =0 |
Returns a const reference to the atom at index idx. More... | |
virtual Atom & | getAtom (std::size_t idx)=0 |
Returns a non-const reference to the atom at index idx. More... | |
virtual Atom & | addAtom ()=0 |
Creates a new atom and adds it to the molecule. More... | |
virtual void | removeAtom (std::size_t idx)=0 |
Removes the atom at the specified index. More... | |
AtomIterator | removeAtom (const AtomIterator &it) |
Removes the atom specified by the iterator it. More... | |
virtual const Bond & | getBond (std::size_t idx) const =0 |
Returns a const reference to the bond at index idx. More... | |
virtual Bond & | getBond (std::size_t idx)=0 |
Returns a non-const reference to the bond at index idx. More... | |
virtual Bond & | addBond (std::size_t atom1_idx, std::size_t atom2_idx)=0 |
Creates a new or returns an already existing bond between the atoms specified by atom1_idx and atom2_idx. More... | |
virtual void | removeBond (std::size_t idx)=0 |
Removes the bond at the specified index. More... | |
BondIterator | removeBond (const BondIterator &it) |
Removes the bond specified by the iterator it. More... | |
virtual bool | containsAtom (const Atom &atom) const =0 |
Tells whether the specified atom is part of this molecule. More... | |
virtual bool | containsBond (const Bond &bond) const =0 |
Tells whether the specified bond is part of this molecule. More... | |
virtual std::size_t | getAtomIndex (const Atom &atom) const =0 |
Returns the index of the specified atom. More... | |
virtual std::size_t | getBondIndex (const Bond &bond) const =0 |
Returns the index of the specified bond. More... | |
virtual void | copy (const Molecule &mol)=0 |
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecule mol. More... | |
virtual void | copy (const MolecularGraph &molgraph)=0 |
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecular graph molgraph. More... | |
virtual void | append (const Molecule &mol)=0 |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecule mol. More... | |
virtual void | append (const MolecularGraph &molgraph)=0 |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecular graph molgraph. More... | |
virtual void | remove (const MolecularGraph &molgraph)=0 |
Removes atoms and bonds referenced by the molecular graph molgraph that are part of this Molecule instance. More... | |
virtual void | reserveMemoryForAtoms (std::size_t num_atoms) |
Reserves memory for num_atoms atoms. More... | |
virtual void | reserveMemoryForBonds (std::size_t num_bonds) |
Reserves memory for num_bonds bonds. More... | |
Molecule & | operator= (const Molecule &mol) |
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecule mol. More... | |
Molecule & | operator= (const MolecularGraph &molgraph) |
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecular graph molgraph. More... | |
Molecule & | operator+= (const Molecule &mol) |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecule mol. More... | |
Molecule & | operator+= (const MolecularGraph &molgraph) |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecular graph molgraph. More... | |
Molecule & | operator-= (const MolecularGraph &molgraph) |
Removes atoms and bonds referenced by the molecular graph molgraph that are part of this Molecule instance. More... | |
ConstAtomIterator | getAtomsBegin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Atom objects. More... | |
AtomIterator | getAtomsBegin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Atom objects. More... | |
ConstAtomIterator | getAtomsEnd () const |
Returns a constant iterator pointing to the end of the stored const Chem::Atom objects. More... | |
AtomIterator | getAtomsEnd () |
Returns a mutable iterator pointing to the end of the stored Chem::Atom objects. More... | |
ConstBondIterator | getBondsBegin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Bond objects. More... | |
BondIterator | getBondsBegin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Bond objects. More... | |
ConstBondIterator | getBondsEnd () const |
Returns a constant iterator pointing to the end of the stored const Chem::Bond objects. More... | |
BondIterator | getBondsEnd () |
Returns a mutable iterator pointing to the end of the stored Chem::Bond objects. More... | |
Public Member Functions inherited from CDPL::Chem::MolecularGraph | |
virtual | ~MolecularGraph () |
Virtual destructor. More... | |
virtual SharedPointer | clone () const =0 |
Creates a copy of the molecular graph. More... | |
Public Member Functions inherited from CDPL::Chem::AtomContainer | |
ConstAtomIterator | getAtomsBegin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Atom objects. More... | |
ConstAtomIterator | getAtomsEnd () const |
Returns a constant iterator pointing to the end of the stored const Chem::Atom objects. More... | |
AtomIterator | getAtomsBegin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Atom objects. More... | |
AtomIterator | getAtomsEnd () |
Returns a mutable iterator pointing to the end of the stored Chem::Atom objects. More... | |
ConstAtomIterator | begin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Atom objects. More... | |
ConstAtomIterator | end () const |
Returns a constant iterator pointing to the end of the stored const Chem::Atom objects. More... | |
AtomIterator | begin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Atom objects. More... | |
AtomIterator | end () |
Returns a mutable iterator pointing to the end of the stored Chem::Atom objects. More... | |
virtual std::size_t | getNumEntities () const |
Returns the number of stored Chem::Entity3D objects. More... | |
virtual const Entity3D & | getEntity (std::size_t idx) const |
Returns a const reference to the Chem::Entity3D instance at index idx. More... | |
virtual Entity3D & | getEntity (std::size_t idx) |
Returns a non-const reference to the entity at index idx. More... | |
virtual void | orderAtoms (const AtomCompareFunction &func)=0 |
Orders the stored atoms according to criteria implemented by the provided atom comparison function. More... | |
const AtomContainer & | getAtoms () const |
Returns a const reference to itself. More... | |
AtomContainer & | getAtoms () |
Returns a reference to itself. More... | |
Public Member Functions inherited from CDPL::Chem::Entity3DContainer | |
ConstEntityIterator | getEntitiesBegin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Entity3D objects. More... | |
ConstEntityIterator | getEntitiesEnd () const |
Returns a constant iterator pointing to the end of the stored const Chem::Entity3D objects. More... | |
EntityIterator | getEntitiesBegin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Entity3D objects. More... | |
EntityIterator | getEntitiesEnd () |
Returns a mutable iterator pointing to the end of the stored Chem::Entity3D objects. More... | |
ConstEntityIterator | begin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Entity3D objects. More... | |
ConstEntityIterator | end () const |
Returns a constant iterator pointing to the end of the stored const Chem::Entity3D objects. More... | |
EntityIterator | begin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Entity3D objects. More... | |
EntityIterator | end () |
Returns a mutable iterator pointing to the end of the stored Chem::Entity3D objects. More... | |
const Entity3DContainer & | getEntities () const |
Returns a const reference to itself. More... | |
Entity3DContainer & | getEntities () |
Returns a reference to itself. More... | |
Public Member Functions inherited from CDPL::Chem::BondContainer | |
ConstBondIterator | getBondsBegin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Bond objects. More... | |
ConstBondIterator | getBondsEnd () const |
Returns a constant iterator pointing to the end of the stored const Chem::Bond objects. More... | |
BondIterator | getBondsBegin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Bond objects. More... | |
BondIterator | getBondsEnd () |
Returns a mutable iterator pointing to the end of the stored Chem::Bond objects. More... | |
ConstBondIterator | begin () const |
Returns a constant iterator pointing to the beginning of the stored const Chem::Bond objects. More... | |
ConstBondIterator | end () const |
Returns a constant iterator pointing to the end of the stored const Chem::Bond objects. More... | |
BondIterator | begin () |
Returns a mutable iterator pointing to the beginning of the stored Chem::Bond objects. More... | |
BondIterator | end () |
Returns a mutable iterator pointing to the end of the stored Chem::Bond objects. More... | |
virtual void | orderBonds (const BondCompareFunction &func)=0 |
Orders the stored bonds according to criteria implemented by the provided bond comparison function. More... | |
const BondContainer & | getBonds () const |
Returns a const reference to itself. More... | |
BondContainer & | getBonds () |
Returns a reference to itself. More... | |
Public Member Functions inherited from CDPL::Base::PropertyContainer | |
std::size_t | getNumProperties () const |
Returns the number of property entries. More... | |
template<typename T > | |
void | setProperty (const LookupKey &key, T &&val) |
Sets the value of the property specified by key to val. More... | |
template<typename T > | |
const T & | getProperty (const LookupKey &key) const |
Returns the value of the property specified by key as a const reference to an object of type T. More... | |
template<typename T > | |
const T & | getPropertyOrDefault (const LookupKey &key, const T &def_val) const |
Returns the value of the property specified by key as a const reference to an object of type T, or the default value def_val if a stored value does not exist. More... | |
const Any & | getProperty (const LookupKey &key, bool throw_=false) const |
Returns the value of the property specified by key. More... | |
bool | isPropertySet (const LookupKey &key) const |
Tells whether or not a value has been assigned to the property specified by key. More... | |
ConstPropertyIterator | getPropertiesBegin () const |
Returns a constant iterator pointing to the beginning of the property entries. More... | |
ConstPropertyIterator | getPropertiesEnd () const |
Returns a constant iterator pointing to the end of the property entries. More... | |
ConstPropertyIterator | begin () const |
Returns a constant iterator pointing to the beginning of the property entries. More... | |
ConstPropertyIterator | end () const |
Returns a constant iterator pointing to the end of the property entries. More... | |
bool | removeProperty (const LookupKey &key) |
Clears the value of the property specified by key. More... | |
void | clearProperties () |
Clears all property values. More... | |
void | addProperties (const PropertyContainer &cntnr) |
Adds the property value entries in the PropertyContainer instance cntnr. More... | |
void | copyProperties (const PropertyContainer &cntnr) |
Replaces the current set of properties by a copy of the entries in cntnr. More... | |
void | swap (PropertyContainer &cntnr) |
Exchanges the properties of this container with the properties of the container cntnr. More... | |
const PropertyContainer & | getProperties () const |
Returns a const reference to itself. More... | |
Static Public Member Functions | |
static void | registerCopyPostprocessingFunction (const CopyPostprocessingFunction &func) |
Protected Member Functions | |
void | invokeCopyPostprocessingFunctions (const MolecularGraph &src_molgraph) |
Protected Member Functions inherited from CDPL::Chem::MolecularGraph | |
MolecularGraph & | operator= (const MolecularGraph &molgraph) |
Assignment operator. More... | |
Protected Member Functions inherited from CDPL::Chem::AtomContainer | |
virtual | ~AtomContainer () |
Virtual destructor. More... | |
AtomContainer & | operator= (const AtomContainer &cntnr) |
Assignment operator. More... | |
Protected Member Functions inherited from CDPL::Chem::Entity3DContainer | |
virtual | ~Entity3DContainer () |
Virtual destructor. More... | |
Entity3DContainer & | operator= (const Entity3DContainer &cntnr) |
Assignment operator. More... | |
Protected Member Functions inherited from CDPL::Chem::BondContainer | |
virtual | ~BondContainer () |
Virtual destructor. More... | |
BondContainer & | operator= (const BondContainer &cntnr) |
Assignment operator. More... | |
Protected Member Functions inherited from CDPL::Base::PropertyContainer | |
PropertyContainer () | |
Constructs an empty PropertyContainer instance. More... | |
PropertyContainer (const PropertyContainer &cntnr) | |
Constructs a copy of the PropertyContainer instance cntnr. More... | |
virtual | ~PropertyContainer () |
Virtual destructor. More... | |
PropertyContainer & | operator= (const PropertyContainer &cntnr) |
Assignment operator. More... | |
typedef std::shared_ptr<Molecule> CDPL::Chem::Molecule::SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated Molecule
instances.
A constant random access iterator used to iterate over the atoms of the molecule.
A mutable random access iterator used to iterate over the atoms of the molecule.
A constant random access iterator used to iterate over the bonds of the molecule.
A mutable random access iterator used to iterate over the bonds of the molecule.
typedef std::function<void(Molecule&, const MolecularGraph&)> CDPL::Chem::Molecule::CopyPostprocessingFunction |
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inlinevirtual |
Virtual destructor.
Destroys the Molecule
instance and frees all allocated resources.
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pure virtual |
Removes all atoms and bonds and clears all properties of the molecule.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Returns the number of explicit atoms.
Implements CDPL::Chem::AtomContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Returns the number of explicit bonds.
Implements CDPL::Chem::BondContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Returns a const
reference to the atom at index idx.
idx | The zero-based index of the atom to return. |
const
reference to the atom at the specified index. Base::IndexError | if the number of atoms is zero or idx is not in the range [0, getNumAtoms() - 1]. |
Implements CDPL::Chem::AtomContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Returns a non-const
reference to the atom at index idx.
idx | The zero-based index of the atom to return. |
const
reference to the atom at the specified index. Base::IndexError | if the number of atoms is zero or idx is not in the range [0, getNumAtoms() - 1]. |
Implements CDPL::Chem::AtomContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Creates a new atom and adds it to the molecule.
Note that this method does not create any bonds - the returned atom is always unconnected.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Removes the atom at the specified index.
If the specified atom is connected to any other atoms of the molecule, the connecting bonds will also be removed.
idx | The index of the atom to remove. |
Base::IndexError | if the number of atoms is zero or idx is not in the range [0, getNumAtoms() - 1]. |
Implemented in CDPL::Chem::BasicMolecule.
AtomIterator CDPL::Chem::Molecule::removeAtom | ( | const AtomIterator & | it | ) |
Removes the atom specified by the iterator it.
If the specified atom is connected to any other atoms of the molecule, the connecting bonds will also be removed.
it | An iterator that specifies the atom to remove. |
Base::RangeError | if the number of atoms is zero or it is not in the range [getAtomsBegin(), getAtomsEnd() - 1]. |
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pure virtual |
Returns a const
reference to the bond at index idx.
idx | The zero-based index of the bond to return. |
const
reference to the bond at the specified index. Base::IndexError | if the number of bonds is zero or idx is not in the range [0, getNumBonds() - 1]. |
Implements CDPL::Chem::BondContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Returns a non-const
reference to the bond at index idx.
idx | The zero-based index of the bond to return. |
const
reference to the bond at the specified index. Base::IndexError | if the number of bonds is zero or idx is not in the range [0, getNumBonds() - 1]. |
Implements CDPL::Chem::BondContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Creates a new or returns an already existing bond between the atoms specified by atom1_idx and atom2_idx.
If a bond between the specified atoms already exists, then the existing bond will be returned. If a bond does not yet exist, a new bond will be created. The atom specified by atom1_idx becomes the start atom and the atom specified by atom2_idx the end atom of the newly created bond.
atom1_idx | The zero-based index of the first atom of the bond. |
atom2_idx | The zero-based index of the second atom of the bond. |
Base::IndexError | if the number of atoms is zero or atom1_idx and/or atom2_idx is not in the range [0, getNumAtoms() - 1]. |
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Removes the bond at the specified index.
idx | The zero-based index of the bond to remove. |
Base::IndexError | if the number of bonds is zero or idx is not in the range [0, getNumBonds() - 1]. |
Implemented in CDPL::Chem::BasicMolecule.
BondIterator CDPL::Chem::Molecule::removeBond | ( | const BondIterator & | it | ) |
Removes the bond specified by the iterator it.
it | An iterator that specifies the bond to remove. |
Base::RangeError | if the number of bonds is zero or it is not in the range [getBondsBegin(), getBondsEnd() - 1]. |
Tells whether the specified atom is part of this molecule.
atom | The atom to look for. |
true
if atom is part of the molecule, and false
otherwise. Implements CDPL::Chem::AtomContainer.
Implemented in CDPL::Chem::BasicMolecule.
Tells whether the specified bond is part of this molecule.
bond | The bond to look for. |
true
if bond is part of the molecule, and false
otherwise. Implements CDPL::Chem::BondContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Returns the index of the specified atom.
atom | The atom for which to return the index. |
Base::ItemNotFound | if the specified atom is not part of the molecule. |
Implements CDPL::Chem::AtomContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Returns the index of the specified bond.
bond | The bond for which to return the index. |
Base::ItemNotFound | if the specified bond is not part of the molecule. |
Implements CDPL::Chem::BondContainer.
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecule mol.
mol | The molecule to copy. |
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecular graph molgraph.
molgraph | The Chem::MolecularGraph instance providing the atoms, bonds and properties to copy. |
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecule mol.
mol | The molecule providing the atoms and bonds to append. |
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecular graph molgraph.
molgraph | The Chem::MolecularGraph instance providing the atoms and bonds to append. |
Implemented in CDPL::Chem::BasicMolecule.
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pure virtual |
Removes atoms and bonds referenced by the molecular graph molgraph that are part of this Molecule
instance.
molgraph | The Chem::MolecularGraph instance specifying the atoms and bonds to remove. |
this != &molgraph
. Implemented in CDPL::Chem::BasicMolecule.
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inlinevirtual |
Reserves memory for num_atoms atoms.
Allows implementors to speed up the creation of molecules with a known large number of atoms.
num_atoms | The expected number of atoms for which memory shall be allocated in advance. |
Reimplemented in CDPL::Chem::BasicMolecule.
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inlinevirtual |
Reserves memory for num_bonds bonds.
Allows implementors to speed up the creation of molecules with a known large number of bonds.
num_bonds | The expected number of bonds for which memory shall be allocated in advance. |
Reimplemented in CDPL::Chem::BasicMolecule.
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecule mol.
Internally calls copy() to perform the actual work.
mol | The molecule to copy. |
Molecule& CDPL::Chem::Molecule::operator= | ( | const MolecularGraph & | molgraph | ) |
Replaces the current set of atoms, bonds and properties by a copy of the atoms, bonds and properties of the molecular graph molgraph.
Internally calls copy() to perform the actual work.
molgraph | The Chem::MolecularGraph instance providing the atoms and bonds to copy. |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecule mol.
Internally calls append() to perform the actual work.
mol | The molecule providing the atoms and bonds to append. |
Molecule& CDPL::Chem::Molecule::operator+= | ( | const MolecularGraph & | molgraph | ) |
Extends the current set of atoms and bonds by a copy of the atoms and bonds in the molecular graph molgraph.
Internally calls append() to perform the actual work.
molgraph | The Chem::MolecularGraph instance providing the atoms and bonds to append. |
Molecule& CDPL::Chem::Molecule::operator-= | ( | const MolecularGraph & | molgraph | ) |
Removes atoms and bonds referenced by the molecular graph molgraph that are part of this Molecule
instance.
Internally calls remove() to perform the actual work.
molgraph | The Chem::MolecularGraph instance specifying the atoms and bonds to remove. |
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static |
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protected |
ConstAtomIterator CDPL::Chem::AtomContainer::getAtomsBegin |
Returns a constant iterator pointing to the beginning of the stored const
Chem::Atom objects.
const
Chem::Atom objects. AtomIterator CDPL::Chem::AtomContainer::getAtomsBegin |
Returns a mutable iterator pointing to the beginning of the stored Chem::Atom objects.
ConstAtomIterator CDPL::Chem::AtomContainer::getAtomsEnd |
Returns a constant iterator pointing to the end of the stored const
Chem::Atom objects.
const
Chem::Atom objects. AtomIterator CDPL::Chem::AtomContainer::getAtomsEnd |
Returns a mutable iterator pointing to the end of the stored Chem::Atom objects.
ConstBondIterator CDPL::Chem::BondContainer::getBondsBegin |
Returns a constant iterator pointing to the beginning of the stored const
Chem::Bond objects.
const
Chem::Bond objects. BondIterator CDPL::Chem::BondContainer::getBondsBegin |
Returns a mutable iterator pointing to the beginning of the stored Chem::Bond objects.
ConstBondIterator CDPL::Chem::BondContainer::getBondsEnd |
Returns a constant iterator pointing to the end of the stored const
Chem::Bond objects.
const
Chem::Bond objects. BondIterator CDPL::Chem::BondContainer::getBondsEnd |
Returns a mutable iterator pointing to the end of the stored Chem::Bond objects.