BALL
1.5.0
include
BALL
STRUCTURE
BONDORDERS
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
9
# include <
BALL/DATATYPE/hashMap.h
>
10
#endif
11
12
#ifndef BALL_STRUCTURE_BONDORDERS_PARTIALBONDORDERASSIGNMENT_H
13
# include <
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
30
class
BALL_EXPORT
BondOrderAssignment
31
:
public
PartialBondOrderAssignment
32
{
33
friend
class
AssignBondOrderProcessor
;
34
35
public
:
36
// Default constructor
37
BondOrderAssignment
(
AssignBondOrderProcessor
* abop);
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
58
HashMap<Bond*, int>
bond_order_map
;
59
60
// the result part2: the atoms with n additional hydrogens
61
HashMap<Atom*, int>
number_of_virtual_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
;
69
int
node_expansions
;
70
int
queue_size
;
71
72
AtomContainer
*
ac
;
73
};
74
}
75
#endif // BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
76
BALL::PartialBondOrderAssignment
A full or partial solution to the AStar-based bond order assignment problem.
Definition:
partialBondOrderAssignment.h:33
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
hashMap.h
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition:
hashMap.h:73
BALL::BondOrderAssignment::ac
AtomContainer * ac
Definition:
bondOrderAssignment.h:72
BALL::BondOrderAssignment::node_expansions
int node_expansions
Definition:
bondOrderAssignment.h:69
BALL::AtomContainer
Definition:
atomContainer.h:29
BALL::BondOrderAssignment::getNumberOfNodeExpansions
int getNumberOfNodeExpansions() const
Definition:
bondOrderAssignment.h:49
BALL::BondOrderAssignment::bond_order_map
HashMap< Bond *, int > bond_order_map
Definition:
bondOrderAssignment.h:58
BALL
Definition:
constants.h:12
BALL::BondOrderAssignment::getQueueSize
int getQueueSize() const
Definition:
bondOrderAssignment.h:52
BALL::BondOrderAssignment::valid
bool valid
Definition:
bondOrderAssignment.h:55
BALL::PDB::Atom
char Atom[5]
Definition:
PDBdefs.h:257
BALL::AssignBondOrderProcessor
Assignment of bond orders from topology information.
Definition:
assignBondOrderProcessor.h:88
BALL::BondOrderAssignment::number_of_virtual_hydrogens
HashMap< Atom *, int > number_of_virtual_hydrogens
Definition:
bondOrderAssignment.h:61
global.h
partialBondOrderAssignment.h
BALL::BondOrderAssignment::total_charge
float total_charge
Definition:
bondOrderAssignment.h:68
BALL::BondOrderAssignment
A solution to the bond order assignment problem.
Definition:
bondOrderAssignment.h:30
BALL::BondOrderAssignment::queue_size
int queue_size
Definition:
bondOrderAssignment.h:70
BALL::BondOrderAssignment::atoms_to_delete
vector< Atom * > atoms_to_delete
Definition:
bondOrderAssignment.h:65
Generated by
1.8.16