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PB.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SOLVATION/poissonBoltzmann.h>
#ifndef BALL_SCORING_COMPONENTS_PB_H
#define BALL_SCORING_COMPONENTS_PB_H
namespace BALL
{
class BALL_EXPORT PB : public ScoringComponent
{
public :
PB(ScoringFunction& sf);
~PB();
void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
double updateScore();
void setupLigand();
protected:
FDPB* pb_solver_;
System receptor_atoms_;
System ligand_atoms_;
System complex_atoms_;
};
}
#endif // BALL_SCORING_COMPONENTS_PB_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::FDPB
Definition poissonBoltzmann.h:37
BALL::PB::setupLigand
void setupLigand()
BALL::PB::complex_atoms_
System complex_atoms_
Definition PB.h:33
BALL::PB::~PB
~PB()
BALL::PB::pb_solver_
FDPB * pb_solver_
Definition PB.h:29
BALL::PB::update
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::PB::PB
PB(ScoringFunction &sf)
BALL::PB::updateScore
double updateScore()
BALL::PB::ligand_atoms_
System ligand_atoms_
Definition PB.h:32
BALL::PB::receptor_atoms_
System receptor_atoms_
Definition PB.h:31
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::System
Definition KERNEL/system.h:40
BALL
Definition constants.h:13
poissonBoltzmann.h
scoringComponent.h