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
12namespace 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
Definition: constants.h:13
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Three-dimensional Hash Grid Class.
Definition: hashGrid.h:755
void update(const AtomPairVector &pair_vector)
FragmentationalSolvation(ScoringFunction &sf)
#define BALL_EXPORT
Definition: COMMON/global.h:50