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 
13 namespace 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
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::MMScoring
Definition: MMScoring.h:16
BALL::Options
Definition: options.h:48
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::MMScoring::getES
double getES()
BALL
Definition: constants.h:13
BALL::DifferentiableScoringFunction
Definition: diffScoringFunction.h:16
BALL::TVector3< float >
BALL::MMScoring::setup
void setup()
BALL::ForceFieldParameters
Definition: forceFieldParameters.h:31
BALL::MMScoring::MMScoring
MMScoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options)
amber.h
BALL::MMScoring::forcefield_parameters_
ForceFieldParameters forcefield_parameters_
Definition: MMScoring.h:29
BALL::MMScoring::MMScoring
MMScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
diffScoringFunction.h