BALL 1.5.0
vanDerWaals.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMPONENTS_VANDERWAALS_H
7#define BALL_SCORING_COMPONENTS_VANDERWAALS_H
8
10
11
12namespace BALL
13{
14 class Electrostatic;
15
17 {
18 public :
19 VanDerWaals(Options& options, ForceFieldParameters& forcefield_parameters);
20
22
24
25 void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
26
27 double updateScore();
28
30
31 private:
32 bool do_calculations_;
33
34 AmberNonBonded* amber_nb_;
35 };
36}
37
38
39#endif // BALL_SCORING_COMPONENTS_VANDERWAALS_H
Definition: constants.h:13
VanDerWaals(Options &options, ForceFieldParameters &forcefield_parameters)
AmberNonBonded * getAmberNonBonded()
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
double updateScore()
VanDerWaals(Electrostatic *es)
#define BALL_EXPORT
Definition: COMMON/global.h:50