BALL 1.5.0
PBScoring.h
Go to the documentation of this file.
1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_PBSCORING_H
7#define BALL_SCORING_FUNCTIONS_PBSCORING_H
8
10
11
12namespace BALL
13{
15 {
16 public:
18 PBScoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options);
19
20 PBScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21
22 protected:
23 void setup();
24
25 double getES();
26 };
27}
28
29#endif // BALL_SCORING_FUNCTIONS_PBSCORING_H
Definition: constants.h:13
PBScoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options)
PBScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
#define BALL_EXPORT
Definition: COMMON/global.h:50