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advElectrostatic.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_ADVELECTROSTATIC_H
#define BALL_SCORING_COMPONENTS_ADVELECTROSTATIC_H
#include <BALL/SCORING/COMPONENTS/electrostatic.h>
namespace BALL
{
class BALL_EXPORT AdvancedElectrostatic : public Electrostatic
{
public :
AdvancedElectrostatic(ScoringFunction* sf, Options& options, ForceFieldParameters& forcefield_parameters);
AdvancedElectrostatic(ScoringFunction* sf, VanDerWaals* vdw);
double calculateDielectricConstant(Vector3& atom1, Vector3& atom2);
private:
float protein_dielectric_constant_;
float solvate_dielectric_constant_;
};
}
#endif // BALL_SCORING_COMPONENTS_ADVELECTROSTATIC_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AdvancedElectrostatic::AdvancedElectrostatic
AdvancedElectrostatic(ScoringFunction *sf, VanDerWaals *vdw)
BALL::AdvancedElectrostatic::AdvancedElectrostatic
AdvancedElectrostatic(ScoringFunction *sf, Options &options, ForceFieldParameters &forcefield_parameters)
BALL::AdvancedElectrostatic::calculateDielectricConstant
double calculateDielectricConstant(Vector3 &atom1, Vector3 &atom2)
BALL::Electrostatic::Electrostatic
Electrostatic(Options &options, ForceFieldParameters &forcefield_parameters)
BALL::ForceFieldParameters
Definition forceFieldParameters.h:31
BALL::Options
Definition options.h:48
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::VanDerWaals
Definition vanDerWaals.h:17
electrostatic.h
BALL
Definition constants.h:13
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084