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electrostatic.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_ELECTROSTATIC_H
#define BALL_SCORING_COMPONENTS_ELECTROSTATIC_H
#include <BALL/MOLMEC/AMBER/amberNonBonded.h>
#include <BALL/SCORING/COMMON/scoringComponent.h>
namespace BALL
{
class VanDerWaals;
class BALL_EXPORT Electrostatic : public ScoringComponent
{
public :
Electrostatic(Options& options, ForceFieldParameters& forcefield_parameters);
Electrostatic(VanDerWaals* vdw);
~Electrostatic();
void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
double updateScore();
AmberNonBonded* getAmberNonBonded();
private:
bool do_calculations_;
protected:
AmberNonBonded* amber_nb_;
};
}
#endif // BALL_SCORING_COMPONENTS/ELECTROSTATIC_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
amberNonBonded.h
BALL::AmberNonBonded
Definition amberNonBonded.h:40
BALL::Electrostatic::Electrostatic
Electrostatic(Options &options, ForceFieldParameters &forcefield_parameters)
BALL::Electrostatic::amber_nb_
AmberNonBonded * amber_nb_
Definition electrostatic.h:35
BALL::Electrostatic::updateScore
double updateScore()
BALL::Electrostatic::getAmberNonBonded
AmberNonBonded * getAmberNonBonded()
BALL::Electrostatic::Electrostatic
Electrostatic(VanDerWaals *vdw)
BALL::Electrostatic::update
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::Electrostatic::~Electrostatic
~Electrostatic()
BALL::ForceFieldParameters
Definition forceFieldParameters.h:31
BALL::Options
Definition options.h:48
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::VanDerWaals
Definition vanDerWaals.h:17
BALL
Definition constants.h:13
scoringComponent.h