BALL  1.5.0
scoringComponent.h
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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 
9 #include <BALL/DATATYPE/string.h>
12 
13 #include <BALL/KERNEL/atom.h>
14 
15 
16 namespace BALL
17 {
18  class ScoringFunction;
19 
21  {
22  public:
23 
25 
27 
29 
31  void selectBaseFunction(String function);
32 
33  virtual ~ScoringComponent();
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 
51  const String& getTypeName();
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 
101  bool gridable_;
102 
107 
109 
111 
112  double score_;
113 
114  double coefficient_;
115 
116  double stddev_;
117  double mean_;
118 
122  double scaleScore(double score) const;
123 
127  bool enabled_;
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)
ScoringFunction * getScoringFunction() const
void setName(const String &name)
virtual void setLigandIntraMolecular(bool b)
virtual void clear()
double getScaledScore() const
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_
const double & getCoefficient()
void selectBaseFunction(String function)
virtual void setupLigand()
void getNormalizationParameters(double &stddev, double &mean)
double scaleScore(double score) const
const String & getTypeName()
ScoringFunction * scoring_function_
#define BALL_EXPORT
Definition: COMMON/global.h:50