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SCORING/COMPONENTS/solvation.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_SOLVATION_H
#define BALL_SCORING_COMPONENTS_SOLVATION_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <map>
namespace BALL
{
class BALL_EXPORT Solvation : public ScoringComponent
{
public:
Solvation(ScoringFunction& sf);
virtual void update(const AtomPairVector& pair_vector);
virtual double updateScore();
private:
AtomPairVector pair_vector_;
protected:
std::map<String, double> solvation_parameters;
std::map<String, double> solvation_volumes;
};
}
#endif // BALL_SCORING_COMPONENTS_SOLVATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::Solvation::update
virtual void update(const AtomPairVector &pair_vector)
BALL::Solvation::solvation_parameters
std::map< String, double > solvation_parameters
Definition SCORING/COMPONENTS/solvation.h:28
BALL::Solvation::solvation_volumes
std::map< String, double > solvation_volumes
Definition SCORING/COMPONENTS/solvation.h:29
BALL::Solvation::Solvation
Solvation(ScoringFunction &sf)
BALL::Solvation::updateScore
virtual double updateScore()
BALL
Definition constants.h:13
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition scoringFunction.h:24
scoringFunction.h