BALL 1.5.0
scoringComponent.h
Go to the documentation of this file.
1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMMON_SCORINGCOMPONENT_H
7#define BALL_SCORING_COMMON_SCORINGCOMPONENT_H
8
12
13#include <BALL/KERNEL/atom.h>
14
15
16namespace BALL
17{
18 class ScoringFunction;
19
21 {
22 public:
23
25
27
29
31 void selectBaseFunction(String function);
32
34
35 virtual void clear();
36
37 virtual bool setup();
38
41 virtual void setupLigand();
42
44
46
47 String getName() const;
48
49 void setName(const String& name);
50
52
53 //virtual double getScore() const;
54
55 double getRawScore() const;
56
57 double getScaledScore() const;
58
61 virtual void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
62
65 virtual double updateScore();
66
67 virtual void setLigandIntraMolecular(bool b);
68
71
73 bool isGridable();
74
77
78 void setCoefficient(const double& coeff);
79
80 const double& getCoefficient();
81
82 void setNormalizationParameters(double stddev, double mean);
83
84 void getNormalizationParameters(double& stddev, double& mean);
85
86 bool isEnabled();
87
88 void enable();
89
90 void disable();
91
92 protected:
97
102
107
109
111
112 double score_;
113
115
116 double stddev_;
117 double mean_;
118
122 double scaleScore(double score) const;
123
128
136
137 private:
141 String name_;
142 };
143}
144
145#endif // BALL_SCORING_COMMON_SCORINGCOMPONENT_H
Definition: constants.h:13
virtual void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
virtual bool setup()
ScoringComponent(const ScoringComponent &sc)
void setName(const String &name)
virtual void setLigandIntraMolecular(bool b)
virtual void clear()
const String & getTypeName()
double getScaledScore() const
const double & getCoefficient()
void setCoefficient(const double &coeff)
virtual double updateScore()
double getRawScore() const
void setScoringFunction(ScoringFunction &sf)
String getName() const
void setNormalizationParameters(double stddev, double mean)
ScoringComponent(ScoringFunction &sf)
ScoringBaseFunction * base_function_
void selectBaseFunction(String function)
virtual void setupLigand()
void getNormalizationParameters(double &stddev, double &mean)
double scaleScore(double score) const
ScoringFunction * getScoringFunction() const
ScoringFunction * scoring_function_
#define BALL_EXPORT
Definition: COMMON/global.h:50