BALL 1.5.0
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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
12namespace 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
27
28 protected:
30
34 };
35}
36
37#endif // BALL_SCORING_COMPONENTS_PB_H
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