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 97 void set(
const Molecule& molecule,
bool deep =
true);
108 void get(
Molecule& molecule,
bool deep =
true)
const;
128 const System* getSystem()
const;
133 void prepend(
Atom& atom);
138 void append(
Atom& atom);
143 void insert(
Atom& atom);
160 bool remove(
Atom& atom);
215 virtual bool isMolecule()
const {
return true; }
229 virtual void dump(std::ostream& s = std::cout,
Size depth = 0)
const;
253 const Molecule* getMolecule()
const;
271 bool isSubAtomContainerOf(
const AtomContainer& atom_container)
const;
275 #endif // BALL_KERNEL_MOLECULE_H BALL_EXPORT bool operator!=(const String &s1, const String &s2)
Property
The number of predefined properties for AtomContainer.
BALL_EXPORT FragmentList fragments(const AtomContainer &fragment, bool selected_only=false)
BALL_EXPORT bool operator==(const String &s1, const String &s2)
#define BALL_KERNEL_DEFINE_ITERATOR_CREATORS(Type)
#define BALL_CREATE_DEEP(name)
#define BALL_DECLARE_STD_ITERATOR_WRAPPER(container, type, method_name)