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5 #ifndef BALL_KERNEL_MOLECULE_H
6 #define BALL_KERNEL_MOLECULE_H
8 #ifndef BALL_KERNEL_ATOMCONTAINER_H
12 #ifndef BALL_KERNEL_FRAGMENT_H
16 #ifndef BALL_KERNEL_FRAGMENTITERATOR_H
215 virtual bool isMolecule()
const {
return true; }
229 virtual void dump(std::ostream& s = std::cout,
Size depth = 0)
const;
275 #endif // BALL_KERNEL_MOLECULE_H
void persistentWrite(PersistenceManager &pm, const char *name=0) const
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
#define BALL_DECLARE_STD_ITERATOR_WRAPPER(container, type, method_name)
#define BALL_KERNEL_DEFINE_ITERATOR_CREATORS(Type)
#define BALL_CREATE_DEEP(name)
void set(const Molecule &molecule, bool deep=true)
void get(Molecule &molecule, bool deep=true) const
Molecule(const Molecule &molecule, bool deep=true)
virtual void dump(std::ostream &s=std::cout, Size depth=0) const
BALL_EXPORT FragmentList fragments(const AtomContainer &fragment, bool selected_only=false)
Molecule(const AtomContainer &atomContainer, bool deep=true)
AtomContainer * getSuperAtomContainer()
void insert(Molecule &molecule)
void swap(Molecule &molecule)
Molecule(const String &name)
BALL_EXPORT bool operator==(const String &s1, const String &s2)
bool isSubAtomContainerOf(const AtomContainer &atom_container) const
const AtomContainer * getSuperAtomContainer() const
const Molecule * getMolecule() const
Property
The number of predefined properties for AtomContainer.
void persistentRead(PersistenceManager &pm)
const System * getSystem() const