BALL 1.5.0
diffScoringFunction.h
Go to the documentation of this file.
1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
7#define BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
8
11
12
13namespace BALL
14{
16 {
17 public:
19
20 DifferentiableScoringFunction(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21
24// void updateForces();
25//
26// /** updates ONLY forces between receptor and ligand */
27// void updateOnlyRecLigForces();
28
29 private:
30 //ForceField* force_field_;
31
32 };
33}
34
35#endif // BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
Definition: constants.h:13
DifferentiableScoringFunction(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
DifferentiableScoringFunction(AtomContainer &receptor, AtomContainer &ligand, Options &options)
#define BALL_EXPORT
Definition: COMMON/global.h:50