BALL 1.5.0
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SCORING/COMPONENTS/solvation.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMPONENTS_SOLVATION_H
7#define BALL_SCORING_COMPONENTS_SOLVATION_H
8
10#include <map>
11
12
13namespace BALL
14{
16 {
17 public:
19
20 virtual void update(const AtomPairVector& pair_vector);
21
22 virtual double updateScore();
23
24 private:
25 AtomPairVector pair_vector_;
26
27 protected:
28 std::map<String, double> solvation_parameters;
29 std::map<String, double> solvation_volumes;
30 };
31}
32
33#endif // BALL_SCORING_COMPONENTS_SOLVATION_H
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
virtual void update(const AtomPairVector &pair_vector)
std::map< String, double > solvation_parameters
std::map< String, double > solvation_volumes
Solvation(ScoringFunction &sf)
virtual double updateScore()
#define BALL_EXPORT