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 
43  ScoringFunction* getScoringFunction() const;
44 
45  void setScoringFunction(ScoringFunction& sf);
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 
70  bool isLigandIntraMolecular();
71 
73  bool isGridable();
74 
76  bool isAtomPairwise();
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
BALL::ScoringComponent::gridable_
bool gridable_
Definition: scoringComponent.h:101
BALL::ScoringBaseFunction
Definition: baseFunction.h:14
BALL::String
Definition: string.h:56
BALL::ScoringComponent::base_function_
ScoringBaseFunction * base_function_
Definition: scoringComponent.h:110
BALL
Definition: constants.h:12
BALL::ScoringComponent::mean_
double mean_
Definition: scoringComponent.h:117
BALL::ScoringComponent::enabled_
bool enabled_
Definition: scoringComponent.h:127
BALL::ScoringComponent::coefficient_
double coefficient_
Definition: scoringComponent.h:114
BALL::ScoringComponent::type_name_
String type_name_
Definition: scoringComponent.h:135
BALL::ScoringComponent::ligand_intra_molecular_
bool ligand_intra_molecular_
Definition: scoringComponent.h:96
BALL::ScoringComponent::score_
double score_
Definition: scoringComponent.h:112
BALL::ScoringComponent
Definition: scoringComponent.h:20
BALL::ScoringComponent::scoring_function_
ScoringFunction * scoring_function_
Definition: scoringComponent.h:108
atom.h
string.h
scoringFunction.h
BALL::ScoringComponent::stddev_
double stddev_
Definition: scoringComponent.h:116
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringComponent::atom_pairwise_
bool atom_pairwise_
Definition: scoringComponent.h:106
BALL::RTTI::getName
const char * getName()
Definition: rtti.h:97
baseFunction.h
BALL::ScoringFunction
Definition: scoringFunction.h:28