BALL  1.5.0
fragmentationalSolvation.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
7 #define BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
8 
10 
11 
12 namespace BALL
13 {
15  {
16  public:
18 
19  void update(const AtomPairVector& pair_vector);
20 
21  double updateScore();
22 
23  private:
24  double getDesolvatedFraction(const Atom* it, const HashGrid3<Atom*>* hashgrid);
25 
26  Vector3 getAtomCell(Atom* atom, const HashGrid3<Atom*>* hashgrid);
27  };
28 }
29 
30 #endif // BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringFunction
Definition: scoringFunction.h:28
BALL::TVector3< float >
BALL::Atom
Definition: atom.h:87
BALL
Definition: constants.h:12
BALL::FragmentationalSolvation
Definition: fragmentationalSolvation.h:14
BALL::HashGrid3
Three-dimensional Hash Grid Class.
Definition: hashGrid.h:38
BALL::Solvation
Definition: SCORING/COMPONENTS/solvation.h:15
solvation.h
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition: scoringFunction.h:24