Loading...
Searching...
No Matches
gridedMM.h
Go to the documentation of this file.
// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_FUNCTIONS_GRIDEDMM_H
#define BALL_SCORING_FUNCTIONS_GRIDEDMM_H
#include <BALL/SCORING/COMMON/diffGridBasedScoring.h>
#include <BALL/MOLMEC/AMBER/amber.h>
#include <BALL/SCORING/COMPONENTS/electrostatic.h>
namespace BALL
{
class BALL_EXPORT GridedMM : public DiffGridBasedScoring
{
public:
GridedMM(AtomContainer& receptor, AtomContainer& ligand, Options& options);
GridedMM(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
protected:
AtomTypes& getAtomTypes();
void setup();
double getES();
ForceFieldParameters forcefield_parameters_;
};
}
#endif // BALL_SCORING_FUNCTIONS_GRIDEDMM_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
amber.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::AtomTypes
Definition atomTypes.h:30
BALL::DiffGridBasedScoring::DiffGridBasedScoring
DiffGridBasedScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::ForceFieldParameters
Definition forceFieldParameters.h:31
BALL::GridedMM::forcefield_parameters_
ForceFieldParameters forcefield_parameters_
Definition gridedMM.h:29
BALL::GridedMM::GridedMM
GridedMM(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::GridedMM::getES
double getES()
BALL::GridedMM::getAtomTypes
AtomTypes & getAtomTypes()
BALL::GridedMM::setup
void setup()
BALL::GridedMM::GridedMM
GridedMM(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::Options
Definition options.h:48
diffGridBasedScoring.h
electrostatic.h
BALL
Definition constants.h:13
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084