BALL  1.5.0
electrostatic.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_COMPONENTS_ELECTROSTATIC_H
7 #define BALL_SCORING_COMPONENTS_ELECTROSTATIC_H
8 
11 
12 namespace BALL
13 {
14  class VanDerWaals;
15 
17  {
18  public :
19  Electrostatic(Options& options, ForceFieldParameters& forcefield_parameters);
20 
22 
23  ~Electrostatic();
24 
25  void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
26 
27  double updateScore();
28 
29  AmberNonBonded* getAmberNonBonded();
30 
31  private:
32  bool do_calculations_;
33 
34  protected:
36  };
37 }
38 
39 #endif // BALL_SCORING_COMPONENTS/ELECTROSTATIC_H
BALL::Options
Definition: options.h:46
BALL::AmberNonBonded
Definition: amberNonBonded.h:38
BALL
Definition: constants.h:12
scoringComponent.h
BALL::ScoringComponent
Definition: scoringComponent.h:20
amberNonBonded.h
BALL::ForceFieldParameters
Definition: forceFieldParameters.h:29
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Electrostatic::amber_nb_
AmberNonBonded * amber_nb_
Definition: electrostatic.h:35
BALL::VanDerWaals
Definition: vanDerWaals.h:16
BALL::Electrostatic
Definition: electrostatic.h:16