BALL  1.5.0
classificationModel.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 //
5 
6 #ifndef BALL_QSAR_CLASSIFICATIONMODEL_H
7 #define BALL_QSAR_CLASSIFICATIONMODEL_H
8 
9 #ifndef BALL_QSAR_MODEL_H
10 #include <BALL/QSAR/Model.h>
11 #endif
12 
13 #ifndef BALL_QSAR_CLASSIFICATIONVALIDATION_H
15 #endif
16 
17 #ifndef BALL_QSAR_EXCEPTION_H
18 #include <BALL/QSAR/exception.h>
19 #endif
20 
21 
22 namespace BALL
23 {
24  namespace QSAR
25  {
27  : public Model
28  {
29  public:
35  ClassificationModel(const QSARData& q);
36 
38 
39  virtual void operator=(ClassificationModel& m);
41 
42 
48 
49  std::vector<int> getClassLabels();
51 
52 
53  protected:
54 
59  void readLabels();
60 
62  std::vector<int> no_substances_;
64 
68  void readClassInformationFromFile(std::ifstream& input, int no_classes);
69  void saveClassInformationToFile(std::ofstream& out);
71 
72 
73 
82  void (ClassificationModel::* discretizeFeatures)(unsigned int bins, Eigen::MatrixXd& discretization_information);
83 
86  void (ClassificationModel::* discretizeTestDataFeatures)(Eigen::VectorXd& compound, unsigned int bins, const Eigen::MatrixXd& discretization_information);
87 
88 
90  void equalSpaceDiscretization(unsigned int bins, Eigen::MatrixXd& discretization_information);
91 
92  void equalSpaceDiscretizationTestData(Eigen::VectorXd& compound, unsigned int bins, const Eigen::MatrixXd& discretization_information);
93 
94 
96 
97 
102  std::vector<int> labels_;
104 
106 
107 
108 
109  };
110  }
111 }
112 
113 #endif // CLASSIFICATION
exception.h
BALL::QSAR::ClassificationModel
Definition: classificationModel.h:26
Model.h
BALL
Definition: constants.h:12
BALL::QSAR::QSARData
Definition: QSARData.h:55
BALL::QSAR::ClassificationModel::labels_
std::vector< int > labels_
Definition: classificationModel.h:102
BALL::QSAR::Model
Definition: Model.h:34
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
classificationValidation.h
BALL::QSAR::ClassificationModel::validation
ClassificationValidation * validation
Definition: classificationModel.h:47
BALL::QSAR::ClassificationModel::no_substances_
std::vector< int > no_substances_
Definition: classificationModel.h:62
BALL::QSAR::ClassificationValidation
Definition: classificationValidation.h:26