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rescoring4D.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_FUNCTIONS_RESCORING4D_H
#define BALL_SCORING_FUNCTIONS_RESCORING4D_H
#include <BALL/SCORING/FUNCTIONS/rescoring3D.h>
namespace BALL
{
class BALL_EXPORT Rescoring4D : public Rescoring3D
{
public:
Rescoring4D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
protected:
void generateAtomScoreContributions_(const Atom* atom, vector<double>& contributions);
};
}
#endif // BALL_SCORING_FUNCTIONS_RESCORING4D_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Atom
Definition atom.h:90
BALL::Options
Definition options.h:48
BALL::Rescoring3D::Rescoring3D
Rescoring3D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::Rescoring4D::generateAtomScoreContributions_
void generateAtomScoreContributions_(const Atom *atom, vector< double > &contributions)
BALL::Rescoring4D::Rescoring4D
Rescoring4D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::String
Definition string.h:57
BALL
Definition constants.h:13
rescoring3D.h