BALL 1.5.0
ILPBondOrderStrategy.h
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1#ifndef BALL_STRUCTURE_BONDORDERS_ILPBONDORDERSTRATEGY_H
2#define BALL_STRUCTURE_BONDORDERS_ILPBONDORDERSTRATEGY_H
3
4#ifndef BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENTSTRATEGY_H
6#endif
7
8#ifndef BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
10#endif
11// forward declaration for lp_solve
12struct _lprec;
13typedef struct _lprec lprec;
14
15namespace BALL
16{
25 {
26 public:
29
30 virtual void clear();
31 virtual void init();
32
33 virtual bool readOptions(const Options& options);
34 virtual void setDefaultOptions();
35
36 virtual boost::shared_ptr<BondOrderAssignment> computeNextSolution();
37
38 protected:
39 bool valid_;
40
41 // Vector for mapping from variable indices onto free bonds in the
42 // order used by the ILP
43 std::vector<Bond*> index_to_free_bond_;
44
45 // number of bond variables in the ILP
47
48 // Constant penalty (fixed bonds)
50
51 // flag indicating whether constraints need to be added
53
54 // the ilp
56 };
57}
58#endif // BALL_STRUCTURE_BONDORDERS_ILPBONDORDERSTRATEGY_H
struct _lprec lprec
Definition: constants.h:13
Assignment of bond orders from topology information.
Base class for bond order assignment algorithms.
std::vector< Bond * > index_to_free_bond_
virtual void setDefaultOptions()
ILPBondOrderStrategy(AssignBondOrderProcessor *parent)
virtual boost::shared_ptr< BondOrderAssignment > computeNextSolution()
virtual bool readOptions(const Options &options)