BALL  1.5.0
plsModel.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 //
5 
6 #ifndef PLSMODEL
7 #define PLSMODEL
8 
9 #ifndef LMODEL
10 #include <BALL/QSAR/linearModel.h>
11 #endif
12 
13 #ifndef STATISTICS
14 #include <BALL/QSAR/statistics.h>
15 #endif
16 
17 #ifndef QSAR_EXCEPTION
18 #include <BALL/QSAR/exception.h>
19 #endif
20 
22 
23 
24 namespace BALL
25 {
26  namespace QSAR
27  {
29  {
30  public:
36  PLSModel(const QSARData& q);
37 
39 
40  EIGEN_MAKE_ALIGNED_OPERATOR_NEW
42 
43 
49  virtual void train();
50 
52  virtual bool optimizeParameters(int k, int no_steps);
53 
55  void setNoComponents(int no);
56 
59 
61  const Eigen::MatrixXd* getU();
62 
63  void setParameters(vector<double>& v);
64 
65  vector<double> getParameters() const;
67 
68 
69  protected:
73 
74  Eigen::MatrixXd U_;
75 
78  };
79  }
80 }
81 
82 
83 #endif // PLSMODEL
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
latentVariableModel.h
BALL::QSAR::PLSModel::getU
const Eigen::MatrixXd * getU()
linearModel.h
BALL::QSAR::PLSModel::train
virtual void train()
BALL::QSAR::PLSModel::~PLSModel
~PLSModel()
BALL::QSAR::PLSModel::setNoComponents
void setNoComponents(int no)
BALL::QSAR::LatentVariableModel
Definition: latentVariableModel.h:20
BALL::QSAR::PLSModel::optimizeParameters
virtual bool optimizeParameters(int k, int no_steps)
BALL
Definition: constants.h:13
BALL::QSAR::QSARData
Definition: QSARData.h:56
statistics.h
BALL::QSAR::PLSModel::getNoComponents
int getNoComponents()
BALL::QSAR::LinearModel
Definition: linearModel.h:18
BALL::QSAR::PLSModel::setParameters
void setParameters(vector< double > &v)
BALL::QSAR::PLSModel::PLSModel
PLSModel(const QSARData &q)
BALL::QSAR::PLSModel::getParameters
vector< double > getParameters() const
BALL::QSAR::PLSModel::no_components_
int no_components_
Definition: plsModel.h:76
BALL::QSAR::PLSModel::U_
Eigen::MatrixXd U_
Definition: plsModel.h:74
BALL::Constants::k
BALL_EXTERN_VARIABLE const double k
Definition: constants.h:93
exception.h
BALL::QSAR::PLSModel
Definition: plsModel.h:29