1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
|
class AssignBondOrderProcessor
: AtomContainerProcessor
{
%TypeHeaderCode
#include <BALL/PYTHON/EXTENSIONS/pyUnaryProcessors.h>
#include <BALL/STRUCTURE/assignBondOrderProcessor.h>
%End
public:
struct Option
{
static const char* OVERWRITE_SINGLE_BOND_ORDERS;
static const char* OVERWRITE_DOUBLE_BOND_ORDERS;
static const char* OVERWRITE_TRIPLE_BOND_ORDERS;
static const char* OVERWRITE_SELECTED_BONDS;
static const char* ADD_HYDROGENS;
static const char* USE_FINE_PENALTY;
static const char* KEKULIZE_RINGS;
static const char* ALGORITHM;
static const char* INIFile;
static const char* MAX_BOND_ORDER;
static const char* MAX_NUMBER_OF_SOLUTIONS;
static const char* COMPUTE_ALSO_NON_OPTIMAL_SOLUTIONS;
static const char* BOND_LENGTH_WEIGHTING;
static const char* APPLY_FIRST_SOLUTION;
};
struct Default
{
static const bool OVERWRITE_SINGLE_BOND_ORDERS;
static const bool OVERWRITE_DOUBLE_BOND_ORDERS;
static const bool OVERWRITE_TRIPLE_BOND_ORDERS;
static const bool OVERWRITE_SELECTED_BONDS;
static const bool ADD_HYDROGENS;
static const bool USE_FINE_PENALTY;
static const bool KEKULIZE_RINGS;
static const String ALGORITHM;
static const String INIFile;
static const int MAX_BOND_ORDER;
static const int MAX_NUMBER_OF_SOLUTIONS;
static const bool COMPUTE_ALSO_NON_OPTIMAL_SOLUTIONS;
static const float BOND_LENGTH_WEIGHTING;
static const bool APPLY_FIRST_SOLUTION;
};
struct Algorithm
{
static const String A_STAR;
static const String ILP;
static const String K_GREEDY;
static const String BRANCH_AND_BOUND;
};
AssignBondOrderProcessor();
virtual ~AssignBondOrderProcessor();
void clear();
virtual Processor::Result operator () (AtomContainer&);
%MethodCode
sipRes = sipCpp->operator () (*a0);
%End
Size getNumberOfAddedHydrogens(Position);
Size getNumberOfComputedSolutions();
AtomContainer* getAtomContainer();
const System& getSolution(Position) throw(IndexOverflow);
float getTotalPenalty(Position);
int getNumberOfNodeExpansions(Position);
int getQueueSize(Position);
bool apply(Position);
void resetBondOrders();
bool computeNextSolution();
void setDefaultOptions();
float evaluatePenalty(AtomContainer*);
Options options;
private:
AssignBondOrderProcessor(const AssignBondOrderProcessor&);
};
|
