BALL  1.5.0
PB.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
8 
9 #ifndef BALL_SCORING_COMPONENTS_PB_H
10 #define BALL_SCORING_COMPONENTS_PB_H
11 
12 namespace BALL
13 {
16  {
17  public :
19 
20  ~PB();
21 
22  void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
23 
24  double updateScore();
25 
26  void setupLigand();
27 
28  protected:
30 
34  };
35 }
36 
37 #endif // BALL_SCORING_COMPONENTS_PB_H
Definition: constants.h:13
Definition: PB.h:16
void setupLigand()
System complex_atoms_
Definition: PB.h:33
FDPB * pb_solver_
Definition: PB.h:29
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
PB(ScoringFunction &sf)
double updateScore()
System ligand_atoms_
Definition: PB.h:32
System receptor_atoms_
Definition: PB.h:31
#define BALL_EXPORT
Definition: COMMON/global.h:50