BALL  1.5.0
gridedMM.h
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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
BALL::DiffGridBasedScoring
Definition: diffGridBasedScoring.h:16
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
electrostatic.h
BALL::Options
Definition: options.h:48
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::GridedMM::GridedMM
GridedMM(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL
Definition: constants.h:13
BALL::TVector3< float >
diffGridBasedScoring.h
BALL::GridedMM::getES
double getES()
BALL::ForceFieldParameters
Definition: forceFieldParameters.h:31
BALL::GridedMM::setup
void setup()
BALL::GridedMM
Definition: gridedMM.h:16
amber.h
BALL::GridedMM::forcefield_parameters_
ForceFieldParameters forcefield_parameters_
Definition: gridedMM.h:29
BALL::GridedMM::getAtomTypes
AtomTypes & getAtomTypes()
BALL::AtomTypes
Definition: atomTypes.h:30
BALL::GridedMM::GridedMM
GridedMM(AtomContainer &receptor, AtomContainer &ligand, Options &options)