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Chemical Data Processing Library C++ API - Version 1.1.1
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Chemical Data Processing Library C++ API - Version 1.1.1
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#include <MolecularGraph.hpp>
Inheritance diagram for CDPL::Chem::MolecularGraph:Public Types | |
| 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 | ~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 | |
| virtual std::size_t | getNumAtoms () const =0 |
| Returns the number of stored Chem::Atom objects. More... | |
| virtual const Atom & | getAtom (std::size_t idx) const =0 |
Returns a const reference to the Chem::Atom instance at index idx. More... | |
| virtual Atom & | getAtom (std::size_t idx)=0 |
Returns a non-const reference to the atom at index idx. More... | |
| 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 bool | containsAtom (const Atom &atom) const =0 |
| Tells whether the specified Chem::Atom instance is stored in this container. More... | |
| virtual std::size_t | getAtomIndex (const Atom &atom) const =0 |
| Returns the index of the specified Chem::Atom instance in this container. 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 | |
| virtual std::size_t | getNumBonds () const =0 |
| Returns the number of stored Chem::Bond objects. More... | |
| virtual const Bond & | getBond (std::size_t idx) const =0 |
Returns a const reference to the Chem::Bond instance at index idx. More... | |
| virtual Bond & | getBond (std::size_t idx)=0 |
Returns a non-const reference to the bond at index idx. More... | |
| 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 bool | containsBond (const Bond &bond) const =0 |
| Tells whether the specified Chem::Bond instance is stored in this container. More... | |
| virtual std::size_t | getBondIndex (const Bond &bond) const =0 |
| Returns the index of the specified Chem::Bond instance in this container. 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... | |
Protected Member Functions | |
| 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<MolecularGraph> CDPL::Chem::MolecularGraph::SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated MolecularGraph instances.
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inlinevirtual |
Virtual destructor.
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pure virtual |
Creates a copy of the molecular graph.
Implemented in CDPL::ConfGen::CanonicalFragment, CDPL::Chem::Fragment, and CDPL::Chem::BasicMolecule.
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protected |
Assignment operator.
| molgraph | The other MolecularGraph instance to copy. |
1.8.20