BALL 1.5.0
regressionModel.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef BALL_QSAR_REGRESSIONMODEL_H
7#define BALL_QSAR_REGRESSIONMODEL_H
8
9#include <BALL/QSAR/Model.h>
11
12#include <fstream>
13
14namespace BALL
15{
16 class Rescoring;
17
18 namespace QSAR
19 {
21 {
22 public:
29
31
32 EIGEN_MAKE_ALIGNED_OPERATOR_NEW
33
34 virtual void operator=(const RegressionModel& m);
36
37
43
45 const Eigen::MatrixXd* getTrainingResult() const;
46
47 virtual void saveToFile(string filename);
48
49 virtual void readFromFile(string filename);
50
51 void show();
53
54
55 protected:
67 Eigen::MatrixXd training_result_;
68
69 // RowVector holding the regression constants (one value for each feature)
70 Eigen::RowVectorXd offsets_;
72
73
77 virtual void calculateOffsets() = 0;
78
79 void readDescriptorInformationFromFile(std::ifstream& in, int no_descriptors, bool transformation, int no_coefficients);
80
81 void saveDescriptorInformationToFile(std::ofstream& out);
83
85 friend class Rescoring;
86
87 };
88 }
89}
90
91#endif // BALL_QSAR_REGRESSIONMODEL_H
Definition: constants.h:13
Eigen::MatrixXd training_result_
virtual EIGEN_MAKE_ALIGNED_OPERATOR_NEW void operator=(const RegressionModel &m)
void readDescriptorInformationFromFile(std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients)
RegressionValidation * validation
void saveDescriptorInformationToFile(std::ofstream &out)
virtual void readFromFile(string filename)
Eigen::RowVectorXd offsets_
virtual void calculateOffsets()=0
virtual void saveToFile(string filename)
const Eigen::MatrixXd * getTrainingResult() const
RegressionModel(const QSARData &q)
#define BALL_EXPORT
Definition: COMMON/global.h:50