1 #ifndef BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
2 #define BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
4 #ifndef BALL_COMMON_GLOBAL_H
8 #ifndef BALL_DATATYPE_HASHMAP_H
12 #ifndef BALL_STRUCTURE_BONDORDERS_PARTIALBONDORDERASSIGNMENT_H
18 class AssignBondOrderProcessor;
HashMap class based on the STL map (containing serveral convenience functions)
Assignment of bond orders from topology information.
A solution to the bond order assignment problem.
bool apply()
Apply the solution to the AtomContainer.
virtual ~BondOrderAssignment()
vector< Atom * > atoms_to_delete
int getNumberOfNodeExpansions() const
HashMap< Bond *, int > bond_order_map
HashMap< Atom *, int > number_of_virtual_hydrogens
BondOrderAssignment(AssignBondOrderProcessor *abop)
A full or partial solution to the AStar-based bond order assignment problem.