BALL 1.5.0
MMScoring.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_MMSCORING_H
7#define BALL_SCORING_FUNCTIONS_MMSCORING_H
8
11
12
13namespace BALL
14{
16 {
17 public:
19 MMScoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options);
20
21 MMScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
22
23 protected:
24 void setup();
25
26 double getES();
27
30 };
31}
32
33#endif // BALL_SCORING_FUNCTIONS_MMSCORING_H
Definition: constants.h:13
MMScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
ForceFieldParameters forcefield_parameters_
Definition: MMScoring.h:29
MMScoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options)
#define BALL_EXPORT
Definition: COMMON/global.h:50