BALL 1.5.0
rescoring1D.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_RESCORING1D_H
7#define BALL_SCORING_FUNCTIONS_RESCORING1D_H
8
10
11namespace BALL
12{
14 {
15 public:
16 Rescoring1D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
17
18 protected:
19 void setup_();
21 void generateScoreContributions_(vector<vector<double> >* matrix, vector<double>* v);
22 };
23}
24
25#endif
Definition: constants.h:13
const Protein * protein_
Definition: rescoring1D.h:20
void generateScoreContributions_(vector< vector< double > > *matrix, vector< double > *v)
Rescoring1D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
#define BALL_EXPORT
Definition: COMMON/global.h:50