bondOrderAssignment.h

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#ifndef BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
#define BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H

#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif

#ifndef BALL_DATATYPE_HASHMAP_H
# include <BALL/DATATYPE/hashMap.h>
#endif

#ifndef BALL_STRUCTURE_BONDORDERS_PARTIALBONDORDERASSIGNMENT_H
# include <BALL/STRUCTURE/BONDORDERS/partialBondOrderAssignment.h>
#endif

namespace BALL
{
  class AssignBondOrderProcessor;
  class AtomContainer;
  class Atom;
  class Bond;

  class BALL_EXPORT BondOrderAssignment
    : public PartialBondOrderAssignment
  {
    friend class AssignBondOrderProcessor;

    public:
      // Default constructor
      BondOrderAssignment(AssignBondOrderProcessor* abop);

      // Destructor
      virtual ~BondOrderAssignment();

      // 
      void clear();

      bool apply();

      // 
      int getNumberOfNodeExpansions() const {return node_expansions;}

      //
      int getQueueSize() const {return queue_size;}

      // denotes whether the problem could be solved or not  
      bool valid;

      // the result : the set of bond orders for _ALL_ original bonds
      HashMap<Bond*, int> bond_order_map;

      // the result part2: the atoms with n additional hydrogens
      HashMap<Atom*, int> number_of_virtual_hydrogens;

      // the virtual atoms and bonds that should be deleted when the next 
      // solution is applied
      vector<Atom*> atoms_to_delete;
      //vector<Bond*> bonds_to_delete;

      float total_charge;
      int node_expansions;
      int queue_size;

      AtomContainer* ac;
  };
}
#endif // BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H