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rotationalEntropy.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_ROTATIONALENTROPY_H
#define BALL_SCORING_COMPONENTS_ROTATIONALENTROPY_H
#include <BALL/SCORING/COMMON/scoringComponent.h>
namespace BALL
{
class BALL_EXPORT RotationalEntropy : public ScoringComponent
{
public:
RotationalEntropy(ScoringFunction& sf);
double updateScore();
void setLigandIntraMolecular(bool b);
void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
};
}
#endif // BALL_SCORING_COMPONENTS_ROTATIONALENTROPY_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::RotationalEntropy::RotationalEntropy
RotationalEntropy(ScoringFunction &sf)
BALL::RotationalEntropy::update
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::RotationalEntropy::setLigandIntraMolecular
void setLigandIntraMolecular(bool b)
BALL::RotationalEntropy::updateScore
double updateScore()
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL
Definition constants.h:13
scoringComponent.h