BALL 1.5.0
bondOrderAssignment.h
Go to the documentation of this file.
1#ifndef BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
2#define BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
3
4#ifndef BALL_COMMON_GLOBAL_H
5# include <BALL/COMMON/global.h>
6#endif
7
8#ifndef BALL_DATATYPE_HASHMAP_H
10#endif
11
12#ifndef BALL_STRUCTURE_BONDORDERS_PARTIALBONDORDERASSIGNMENT_H
14#endif
15
16namespace BALL
17{
18 class AssignBondOrderProcessor;
19 class AtomContainer;
20 class Atom;
21 class Bond;
22
32 {
34
35 public:
36 // Default constructor
38
39 // Destructor
41
42 //
43 void clear();
44
46 bool apply();
47
48 //
49 int getNumberOfNodeExpansions() const {return node_expansions;}
50
51 //
52 int getQueueSize() const {return queue_size;}
53
54 // denotes whether the problem could be solved or not
55 bool valid;
56
57 // the result : the set of bond orders for _ALL_ original bonds
59
60 // the result part2: the atoms with n additional hydrogens
62
63 // the virtual atoms and bonds that should be deleted when the next
64 // solution is applied
65 vector<Atom*> atoms_to_delete;
66 //vector<Bond*> bonds_to_delete;
67
71
73 };
74}
75#endif // BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
76
Definition: constants.h:13
char Atom[5]
Definition: PDBdefs.h:257
HashMap class based on the STL map (containing serveral convenience functions)
Definition: hashMap.h:74
Assignment of bond orders from topology information.
A solution to the bond order assignment problem.
bool apply()
Apply the solution to the AtomContainer.
vector< Atom * > atoms_to_delete
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.
#define BALL_EXPORT
Definition: COMMON/global.h:50