BALL  1.5.0
kplsModel.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 //
5 
6 #ifndef BALL_QSAR_KPLSMODEL_H
7 #define BALL_QSAR_KPLSMODEL_H
8 
9 #ifndef BALL_QSAR_KERNELMODEL_H
10 #include <BALL/QSAR/kernelModel.h>
11 #endif
12 
13 #ifndef BALL_QSAR_NONLINEARMODEL_H
15 #endif
16 
17 #ifndef BALL_QSAR_LATENTVARIABLEMODEL_H
19 #endif
20 
21 namespace BALL
22 {
23  namespace QSAR
24  {
27  {
28  public:
32  KPLSModel(const QSARData& q, int k_type, double p1, double p2=-1);
33 
34  KPLSModel(const QSARData& q, Eigen::VectorXd& w);
35 
36  KPLSModel(const QSARData& q, String s1, String s2);
37 
38  KPLSModel(const QSARData& q, const LinearModel& lm, int column);
39 
41 
42  EIGEN_MAKE_ALIGNED_OPERATOR_NEW
44 
45 
49 
50  void train();
51 
53  bool optimizeParameters(int k, int no_steps);
54 
57 
58  void setNoComponents(int d);
59 
61  const Eigen::MatrixXd* getU();
62 
63  void setParameters(vector<double>& v);
64 
65  vector<double> getParameters() const;
67 
68 
69  protected:
72  Eigen::MatrixXd U_;
73 
76 
77  };
78  }
79 }
80 
81 #endif // KPLSMODEL
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::QSAR::KPLSModel::getU
const Eigen::MatrixXd * getU()
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, const LinearModel &lm, int column)
latentVariableModel.h
kernelModel.h
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, Eigen::VectorXd &w)
BALL::QSAR::KPLSModel::train
void train()
nonlinearModel.h
BALL::QSAR::KPLSModel::getNoComponents
int getNoComponents()
BALL::QSAR::KPLSModel::setParameters
void setParameters(vector< double > &v)
BALL::QSAR::LatentVariableModel
Definition: latentVariableModel.h:20
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::QSAR::KPLSModel::U_
Eigen::MatrixXd U_
Definition: kplsModel.h:72
BALL::QSAR::QSARData
Definition: QSARData.h:56
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, String s1, String s2)
BALL::QSAR::KPLSModel::no_components_
int no_components_
Definition: kplsModel.h:74
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, int k_type, double p1, double p2=-1)
BALL::QSAR::LinearModel
Definition: linearModel.h:18
BALL::QSAR::KPLSModel::setNoComponents
void setNoComponents(int d)
BALL::QSAR::KPLSModel::~KPLSModel
~KPLSModel()
BALL::QSAR::KPLSModel::optimizeParameters
bool optimizeParameters(int k, int no_steps)
BALL::Constants::k
BALL_EXTERN_VARIABLE const double k
Definition: constants.h:93
BALL::QSAR::KPLSModel
Definition: kplsModel.h:27
BALL::QSAR::KernelModel
Definition: kernelModel.h:28
BALL::QSAR::KPLSModel::getParameters
vector< double > getParameters() const