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