BALL  1.5.0
bondOrderAssignment.h
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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
9 # include <BALL/DATATYPE/hashMap.h>
10 #endif
11 
12 #ifndef BALL_STRUCTURE_BONDORDERS_PARTIALBONDORDERASSIGNMENT_H
14 #endif
15 
16 namespace 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
40  virtual ~BondOrderAssignment();
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 
68  float total_charge;
71 
73  };
74 }
75 #endif // BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
76 
BALL::BondOrderAssignment
A solution to the bond order assignment problem.
Definition: bondOrderAssignment.h:30
hashMap.h
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition: hashMap.h:73
BALL::AtomContainer
Definition: atomContainer.h:29
BALL::BondOrderAssignment::queue_size
int queue_size
Definition: bondOrderAssignment.h:70
BALL::BondOrderAssignment::total_charge
float total_charge
Definition: bondOrderAssignment.h:68
BALL::PartialBondOrderAssignment
A full or partial solution to the AStar-based bond order assignment problem.
Definition: partialBondOrderAssignment.h:33
BALL::AssignBondOrderProcessor
Assignment of bond orders from topology information.
Definition: assignBondOrderProcessor.h:88
BALL
Definition: constants.h:12
BALL::PDB::Atom
char Atom[5]
Definition: PDBdefs.h:257
BALL::BondOrderAssignment::getQueueSize
int getQueueSize() const
Definition: bondOrderAssignment.h:52
global.h
BALL::BondOrderAssignment::bond_order_map
HashMap< Bond *, int > bond_order_map
Definition: bondOrderAssignment.h:58
BALL::BondOrderAssignment::node_expansions
int node_expansions
Definition: bondOrderAssignment.h:69
BALL::BondOrderAssignment::number_of_virtual_hydrogens
HashMap< Atom *, int > number_of_virtual_hydrogens
Definition: bondOrderAssignment.h:61
partialBondOrderAssignment.h
BALL::BondOrderAssignment::valid
bool valid
Definition: bondOrderAssignment.h:55
BALL::BondOrderAssignment::ac
AtomContainer * ac
Definition: bondOrderAssignment.h:72
BALL::BondOrderAssignment::atoms_to_delete
vector< Atom * > atoms_to_delete
Definition: bondOrderAssignment.h:65
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::BondOrderAssignment::getNumberOfNodeExpansions
int getNumberOfNodeExpansions() const
Definition: bondOrderAssignment.h:49