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diffScoringFunction.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
#define BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/MOLMEC/COMMON/forceField.h>
namespace BALL
{
class BALL_EXPORT DifferentiableScoringFunction : public ScoringFunction
{
public:
DifferentiableScoringFunction(AtomContainer& receptor, AtomContainer& ligand, Options& options);
DifferentiableScoringFunction(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
// void updateForces();
//
// /** updates ONLY forces between receptor and ligand */
// void updateOnlyRecLigForces();
private:
//ForceField* force_field_;
};
}
#endif // BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::DifferentiableScoringFunction::DifferentiableScoringFunction
DifferentiableScoringFunction(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::DifferentiableScoringFunction::DifferentiableScoringFunction
DifferentiableScoringFunction(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::Options
Definition options.h:48
BALL::ScoringFunction::ScoringFunction
ScoringFunction()
forceField.h
BALL
Definition constants.h:13
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
scoringFunction.h