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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);
/** updates forces of all ligand atoms and those receptor atoms that interact with the former ones. \n
ForceField::updateForces() has to be overloaded in order to make sure that the forces of _receptor_ atoms are also reset to zero before starting the calculation anew !! */
// void updateForces();
//
// /** updates ONLY forces between receptor and ligand */
// void updateOnlyRecLigForces();
private:
//ForceField* force_field_;
};
}
#endif // BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
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