1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_KPCRMODEL_H
#define BALL_QSAR_KPCRMODEL_H
#ifndef BALL_QSAR_KERNELMODEL_H
#include <BALL/QSAR/kernelModel.h>
#endif
#ifndef BALL_QSAR_PCRMODEL_H
#include <BALL/QSAR/pcrModel.h>
#endif
#ifndef BALL_QSAR_NONLINEARMODEL_H
#include <BALL/QSAR/nonlinearModel.h>
#endif
namespace BALL
{
namespace QSAR
{
/** class for kernel principal component regression */
class BALL_EXPORT KPCRModel : public KernelModel, public LatentVariableModel
{
public:
/** @name Constructors and Destructors
*/
//@{
KPCRModel(const QSARData& q, int k_type, double p1, double p2=-1);
KPCRModel(const QSARData& q, Eigen::VectorXd& w);
KPCRModel(const QSARData& q, String s1, String s2);
KPCRModel(const QSARData& q, const LinearModel& lm, int column);
~KPCRModel();
//@}
/** @name Accessors
*/
//@{
/** set the fraction of the variance that should be explained by the latente variables. */
void setFracVar(double frac_var);
void train();
void setParameters(vector<double>& v);
vector<double> getParameters() const;
//@}
private:
double frac_var_;
};
}
}
#endif //KPCRMODEL
|
