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rescoring1D.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_FUNCTIONS_RESCORING1D_H
#define BALL_SCORING_FUNCTIONS_RESCORING1D_H
#include <BALL/SCORING/FUNCTIONS/rescoring.h>
namespace BALL
{
class BALL_EXPORT Rescoring1D : public Rescoring
{
public:
Rescoring1D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
protected:
void setup_();
const Protein* protein_;
void generateScoreContributions_(vector<vector<double> >* matrix, vector<double>* v);
};
}
#endif
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Options
Definition options.h:48
BALL::Protein
Definition protein.h:30
BALL::Rescoring1D::protein_
const Protein * protein_
Definition rescoring1D.h:20
BALL::Rescoring1D::generateScoreContributions_
void generateScoreContributions_(vector< vector< double > > *matrix, vector< double > *v)
BALL::Rescoring1D::setup_
void setup_()
BALL::Rescoring1D::Rescoring1D
Rescoring1D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::Rescoring::Rescoring
Rescoring(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
rescoring.h