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polarity.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_POLARITY_H
#define BALL_SCORING_COMPONENTS_POLARITY_H
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>
namespace BALL
{
class BALL_EXPORT Polarity
: public ScoringComponent
{
public:
static const double POL_ES_THRESHOLD;
static const double LIP_ES_THRESHOLD;
Polarity(ScoringFunction& sf);
Polarity(const Polarity& bp);
virtual ~Polarity();
const Polarity& operator = (const Polarity& bp);
void clear();
bool setup();
void setupLigand();
double updateScore();
void update(const vector<std::pair<Atom*, Atom*> >& /* pair_vector */);
private:
Size getType_(const Atom* atom);
bool isPolar_(const Atom* atom);
bool isLipophilic_(const Atom* atom);
bool isBackboneAtom_(const Atom* atom);
FresnoTypes* receptor_fresno_types_;
FresnoTypes* ligand_fresno_types_;
};
} // namespace BALL
#endif // BALL_SCORING_COMPONENTS_POLARITY_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Atom
Definition atom.h:90
BALL::FresnoTypes
Definition fresnoTypes.h:16
BALL::Polarity::POL_ES_THRESHOLD
static const double POL_ES_THRESHOLD
Definition polarity.h:23
BALL::Polarity::Polarity
Polarity(ScoringFunction &sf)
BALL::Polarity::Polarity
Polarity(const Polarity &bp)
BALL::Polarity::setup
bool setup()
BALL::Polarity::setupLigand
void setupLigand()
BALL::Polarity::LIP_ES_THRESHOLD
static const double LIP_ES_THRESHOLD
Definition polarity.h:24
BALL::Polarity::clear
void clear()
BALL::Polarity::update
void update(const vector< std::pair< Atom *, Atom * > > &)
BALL::Polarity::updateScore
double updateScore()
BALL::Polarity::~Polarity
virtual ~Polarity()
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringFunction
Definition scoringFunction.h:29
fresnoTypes.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
scoringComponent.h
scoringFunction.h