BALL  1.5.0
diffScoringFunction.h
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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 
13 namespace 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
BALL::Options
Definition: options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringFunction
Definition: scoringFunction.h:28
forceField.h
BALL::TVector3< float >
BALL::AtomContainer
Definition: atomContainer.h:29
BALL
Definition: constants.h:12
BALL::DifferentiableScoringFunction
Definition: diffScoringFunction.h:15
scoringFunction.h