BALL 1.5.0
rescoring4D.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_RESCORING4D_H
7#define BALL_SCORING_FUNCTIONS_RESCORING4D_H
8
10
11
12namespace BALL
13{
15 {
16 public:
17 Rescoring4D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
18
19 protected:
21 void generateAtomScoreContributions_(const Atom* atom, vector<double>& contributions);
22 };
23}
24
25#endif // BALL_SCORING_FUNCTIONS_RESCORING4D_H
Definition: constants.h:13
void generateAtomScoreContributions_(const Atom *atom, vector< double > &contributions)
Rescoring4D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
#define BALL_EXPORT
Definition: COMMON/global.h:50