BALL  1.5.0
gridedMM.h
Go to the documentation of this file.
1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_FUNCTIONS_GRIDEDMM_H
7 #define BALL_SCORING_FUNCTIONS_GRIDEDMM_H
8 
12 
13 namespace BALL
14 {
16  {
17  public:
18  GridedMM(AtomContainer& receptor, AtomContainer& ligand, Options& options);
19 
20  GridedMM(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21 
22  protected:
24 
25  void setup();
26 
27  double getES();
28 
30  };
31 }
32 
33 #endif // BALL_SCORING_FUNCTIONS_GRIDEDMM_H
Definition: constants.h:13
ForceFieldParameters forcefield_parameters_
Definition: gridedMM.h:29
GridedMM(AtomContainer &receptor, AtomContainer &ligand, Options &options)
AtomTypes & getAtomTypes()
double getES()
GridedMM(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
#define BALL_EXPORT
Definition: COMMON/global.h:50