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
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringComponent::gridable_
bool gridable_
Definition: scoringComponent.h:101
BALL::ScoringComponent::enable
void enable()
BALL::ScoringComponent::ScoringComponent
ScoringComponent(ScoringFunction &sf)
BALL::ScoringComponent::isAtomPairwise
bool isAtomPairwise()
BALL::ScoringComponent::getCoefficient
const double & getCoefficient()
BALL::ScoringComponent::clear
virtual void clear()
BALL::ScoringComponent::selectBaseFunction
void selectBaseFunction(String function)
BALL::ScoringComponent::getTypeName
const String & getTypeName()
BALL::ScoringBaseFunction
Definition: baseFunction.h:15
BALL::String
Definition: string.h:57
BALL::ScoringComponent::base_function_
ScoringBaseFunction * base_function_
Definition: scoringComponent.h:110
BALL::ScoringComponent::update
virtual void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::ScoringComponent::setCoefficient
void setCoefficient(const double &coeff)
BALL
Definition: constants.h:13
BALL::ScoringComponent::mean_
double mean_
Definition: scoringComponent.h:117
BALL::ScoringComponent::setup
virtual bool setup()
BALL::ScoringComponent::scaleScore
double scaleScore(double score) const
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:21
BALL::ScoringComponent::setLigandIntraMolecular
virtual void setLigandIntraMolecular(bool b)
BALL::ScoringComponent::scoring_function_
ScoringFunction * scoring_function_
Definition: scoringComponent.h:108
BALL::ScoringComponent::getNormalizationParameters
void getNormalizationParameters(double &stddev, double &mean)
atom.h
BALL::ScoringComponent::isLigandIntraMolecular
bool isLigandIntraMolecular()
BALL::ScoringComponent::updateScore
virtual double updateScore()
BALL::ScoringComponent::setNormalizationParameters
void setNormalizationParameters(double stddev, double mean)
string.h
BALL::ScoringComponent::getName
String getName() const
scoringFunction.h
BALL::ScoringComponent::disable
void disable()
BALL::ScoringComponent::stddev_
double stddev_
Definition: scoringComponent.h:116
BALL::ScoringComponent::getScaledScore
double getScaledScore() const
BALL::ScoringComponent::setName
void setName(const String &name)
BALL::ScoringComponent::isEnabled
bool isEnabled()
BALL::ScoringComponent::getScoringFunction
ScoringFunction * getScoringFunction() const
BALL::ScoringComponent::setupLigand
virtual void setupLigand()
BALL::ScoringComponent::ScoringComponent
ScoringComponent(const ScoringComponent &sc)
BALL::ScoringComponent::isGridable
bool isGridable()
BALL::ScoringComponent::atom_pairwise_
bool atom_pairwise_
Definition: scoringComponent.h:106
BALL::ScoringComponent::setScoringFunction
void setScoringFunction(ScoringFunction &sf)
BALL::ScoringComponent::getRawScore
double getRawScore() const
baseFunction.h
BALL::ScoringComponent::~ScoringComponent
virtual ~ScoringComponent()
BALL::ScoringFunction
Definition: scoringFunction.h:29