BALL 1.5.0
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validation.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef VALIDATION
7#define VALIDATION
8
9#ifndef QSARDATA
10#include <BALL/QSAR/QSARData.h>
11#endif
12
13#include <iterator>
14
15
16namespace BALL
17{
18 namespace QSAR
19 {
20 class Model;
21
24 {
25 public:
30
31 virtual ~Validation();
32
33 EIGEN_MAKE_ALIGNED_OPERATOR_NEW
35
36
43 virtual void crossValidation(int k, bool restore=1) = 0;
44
46 virtual double getCVRes() = 0;
47
49 virtual double getFitRes() = 0;
50
52 virtual void setCVRes(double d) = 0;
53
56 const Eigen::MatrixXd& getYRandResults() const;
57
61 virtual void testInputData(bool transform=0) = 0;
62
63 virtual void bootstrap(int k, bool restore=1) = 0;
64
65 virtual const Eigen::MatrixXd& yRandomizationTest(int runs, int k) = 0;
66
70 virtual void selectStat(int s) = 0;
71
73 int getStat() const;
74
76 virtual void saveToFile(string filename) const = 0;
77
79 virtual void readFromFile(string filename) = 0;
81
82
83 protected:
84
89 void setTrainingLine(int train_line, int current_line);
90
93 void setTestLine(int test_line, int current_line, bool back_transform=0);
94
96 void yRand();
98
99
104 vector<vector<double> > test_substances_;
105
107 Eigen::MatrixXd test_Y_;
108
110 vector<string> substances_names_;
111
112
115
118
119 Eigen::MatrixXd yRand_results_;
121
122 };
123 }
124}
125
126
127
128#endif // VALIDATION
void setTestLine(int test_line, int current_line, bool back_transform=0)
virtual void setCVRes(double d)=0
virtual void crossValidation(int k, bool restore=1)=0
vector< vector< double > > test_substances_
Definition validation.h:104
const Eigen::MatrixXd & getYRandResults() const
virtual double getCVRes()=0
virtual void saveToFile(string filename) const =0
vector< string > substances_names_
Definition validation.h:110
virtual void bootstrap(int k, bool restore=1)=0
virtual double getFitRes()=0
void setTrainingLine(int train_line, int current_line)
virtual void selectStat(int s)=0
virtual void readFromFile(string filename)=0
virtual const Eigen::MatrixXd & yRandomizationTest(int runs, int k)=0
Eigen::MatrixXd test_Y_
Definition validation.h:107
Eigen::MatrixXd yRand_results_
Definition validation.h:119
virtual void testInputData(bool transform=0)=0
#define BALL_EXPORT