BALL 1.5.0
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kernelModel.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef KMODEL
7#define KMODEL
8
9#ifndef NLMODEL
11#endif
12
13#ifndef LMODEL
15#endif
16
17#ifndef KERNEL
18#include <BALL/QSAR/kernel.h>
19#endif
20
21
22
23namespace BALL
24{
25 namespace QSAR
26 {
28 {
29 public:
33 KernelModel(const QSARData& q, int k_type, double p1, double p2);
34
36
37 KernelModel(const QSARData& q, Eigen::VectorXd& w);
38
39 KernelModel(const QSARData& q, const LinearModel& lm, int column);
40
42
43 virtual void saveToFile(string filename);
44
45 virtual void readFromFile(string filename);
46
47 virtual Eigen::VectorXd predict(const vector<double>& substance, bool transform);
48
49 void operator=(const Model& m);
50
51 EIGEN_MAKE_ALIGNED_OPERATOR_NEW
53
59
60
61 protected:
62
67 Eigen::MatrixXd K_;
68
70 //Matrix B;
72
73
78
79 void readKernelParametersFromFile(std::ifstream& in);
80 void saveKernelParametersToFile(std::ofstream& out);
81 void saveTrainingResult(std::ofstream& out);
82 void readTrainingResult(std::ifstream& input, int no_substances, int no_y);
83
85 //}@
86
87
88 };
89 }
90}
91
92
93#endif // NLMODEL
KernelModel(const QSARData &q, Eigen::VectorXd &w)
void operator=(const Model &m)
virtual void saveToFile(string filename)
KernelModel(const QSARData &q, int k_type, double p1, double p2)
KernelModel(const QSARData &q, const LinearModel &lm, int column)
virtual Eigen::VectorXd predict(const vector< double > &substance, bool transform)
void saveTrainingResult(std::ofstream &out)
virtual void readFromFile(string filename)
void saveKernelParametersToFile(std::ofstream &out)
void readTrainingResult(std::ifstream &input, int no_substances, int no_y)
Eigen::MatrixXd K_
Definition kernelModel.h:67
KernelModel(const QSARData &q, String f, String g)
void readKernelParametersFromFile(std::ifstream &in)
#define BALL_EXPORT