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scoringComponent.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMMON_SCORINGCOMPONENT_H
#define BALL_SCORING_COMMON_SCORINGCOMPONENT_H
#include <BALL/DATATYPE/string.h>
#include <BALL/SCORING/COMMON/baseFunction.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/KERNEL/atom.h>
namespace BALL
{
class ScoringFunction;
class BALL_EXPORT ScoringComponent
{
public:
ScoringComponent();
ScoringComponent(const ScoringComponent& sc);
ScoringComponent(ScoringFunction& sf);
void selectBaseFunction(String function);
virtual ~ScoringComponent();
virtual void clear();
virtual bool setup();
virtual void setupLigand();
ScoringFunction* getScoringFunction() const;
void setScoringFunction(ScoringFunction& sf);
String getName() const;
void setName(const String& name);
const String& getTypeName();
//virtual double getScore() const;
double getRawScore() const;
double getScaledScore() const;
virtual void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
virtual double updateScore();
virtual void setLigandIntraMolecular(bool b);
bool isLigandIntraMolecular();
bool isGridable();
bool isAtomPairwise();
void setCoefficient(const double& coeff);
const double& getCoefficient();
void setNormalizationParameters(double stddev, double mean);
void getNormalizationParameters(double& stddev, double& mean);
bool isEnabled();
void enable();
void disable();
protected:
bool ligand_intra_molecular_;
bool gridable_;
bool atom_pairwise_;
ScoringFunction* scoring_function_;
ScoringBaseFunction* base_function_;
double score_;
double coefficient_;
double stddev_;
double mean_;
double scaleScore(double score) const;
bool enabled_;
String type_name_;
private:
String name_;
};
}
#endif // BALL_SCORING_COMMON_SCORINGCOMPONENT_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
baseFunction.h
BALL::ScoringBaseFunction
Definition baseFunction.h:15
BALL::ScoringComponent::update
virtual void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::ScoringComponent::type_name_
String type_name_
Definition scoringComponent.h:135
BALL::ScoringComponent::score_
double score_
Definition scoringComponent.h:112
BALL::ScoringComponent::disable
void disable()
BALL::ScoringComponent::ligand_intra_molecular_
bool ligand_intra_molecular_
Definition scoringComponent.h:96
BALL::ScoringComponent::setup
virtual bool setup()
BALL::ScoringComponent::isLigandIntraMolecular
bool isLigandIntraMolecular()
BALL::ScoringComponent::ScoringComponent
ScoringComponent(const ScoringComponent &sc)
BALL::ScoringComponent::setName
void setName(const String &name)
BALL::ScoringComponent::isAtomPairwise
bool isAtomPairwise()
BALL::ScoringComponent::setLigandIntraMolecular
virtual void setLigandIntraMolecular(bool b)
BALL::ScoringComponent::clear
virtual void clear()
BALL::ScoringComponent::getTypeName
const String & getTypeName()
BALL::ScoringComponent::getScaledScore
double getScaledScore() const
BALL::ScoringComponent::getCoefficient
const double & getCoefficient()
BALL::ScoringComponent::setCoefficient
void setCoefficient(const double &coeff)
BALL::ScoringComponent::isGridable
bool isGridable()
BALL::ScoringComponent::enabled_
bool enabled_
Definition scoringComponent.h:127
BALL::ScoringComponent::updateScore
virtual double updateScore()
BALL::ScoringComponent::getRawScore
double getRawScore() const
BALL::ScoringComponent::atom_pairwise_
bool atom_pairwise_
Definition scoringComponent.h:106
BALL::ScoringComponent::stddev_
double stddev_
Definition scoringComponent.h:116
BALL::ScoringComponent::setScoringFunction
void setScoringFunction(ScoringFunction &sf)
BALL::ScoringComponent::isEnabled
bool isEnabled()
BALL::ScoringComponent::gridable_
bool gridable_
Definition scoringComponent.h:101
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringComponent::getName
String getName() const
BALL::ScoringComponent::mean_
double mean_
Definition scoringComponent.h:117
BALL::ScoringComponent::coefficient_
double coefficient_
Definition scoringComponent.h:114
BALL::ScoringComponent::setNormalizationParameters
void setNormalizationParameters(double stddev, double mean)
BALL::ScoringComponent::enable
void enable()
BALL::ScoringComponent::ScoringComponent
ScoringComponent(ScoringFunction &sf)
BALL::ScoringComponent::base_function_
ScoringBaseFunction * base_function_
Definition scoringComponent.h:110
BALL::ScoringComponent::~ScoringComponent
virtual ~ScoringComponent()
BALL::ScoringComponent::selectBaseFunction
void selectBaseFunction(String function)
BALL::ScoringComponent::setupLigand
virtual void setupLigand()
BALL::ScoringComponent::getNormalizationParameters
void getNormalizationParameters(double &stddev, double &mean)
BALL::ScoringComponent::scaleScore
double scaleScore(double score) const
BALL::ScoringComponent::getScoringFunction
ScoringFunction * getScoringFunction() const
BALL::ScoringComponent::scoring_function_
ScoringFunction * scoring_function_
Definition scoringComponent.h:108
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::String
Definition string.h:57
BALL
Definition constants.h:13
scoringFunction.h
string.h