BALL  1.5.0
pcrModel.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 //
5 
6 #ifndef PCRMODEL
7 #define PCRMODEL
8 
9 #ifndef LMODEL
10 #include <BALL/QSAR/linearModel.h>
11 #endif
12 
13 #ifndef QSAR_EXCEPTION
14 #include <BALL/QSAR/exception.h>
15 #endif
16 
17 #include <BALL/QSAR/rrModel.h>
18 
20 
21 
22 namespace BALL
23 {
24  namespace QSAR
25  {
27  {
28  public:
29 
36  PCRModel(const QSARData& q, double frac_var=0.99);
37 
40 
45  void train();
46 
47 
49  void setFracVar(double frac_var);
50 
51  void setParameters(vector<double>& v);
52 
53  vector<double> getParameters() const;
54 
57  static void calculateEigenvectors(const Eigen::MatrixXd& data, double frac_var, Eigen::MatrixXd& output);
59 
60 
61 
62  protected:
63 
68  double frac_var_;
70 
71  };
72  }
73 }
74 
75 #endif // PCRMODEL
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
latentVariableModel.h
BALL::QSAR::PCRModel::~PCRModel
~PCRModel()
BALL::QSAR::PCRModel::getParameters
vector< double > getParameters() const
linearModel.h
BALL::QSAR::PCRModel::PCRModel
PCRModel(const QSARData &q, double frac_var=0.99)
BALL::QSAR::PCRModel::train
void train()
BALL::QSAR::PCRModel
Definition: pcrModel.h:27
BALL::QSAR::LatentVariableModel
Definition: latentVariableModel.h:20
BALL::QSAR::PCRModel::setFracVar
void setFracVar(double frac_var)
BALL
Definition: constants.h:13
BALL::QSAR::QSARData
Definition: QSARData.h:56
BALL::QSAR::PCRModel::setParameters
void setParameters(vector< double > &v)
rrModel.h
BALL::QSAR::LinearModel
Definition: linearModel.h:18
BALL::QSAR::PCRModel::frac_var_
double frac_var_
Definition: pcrModel.h:68
BALL::QSAR::PCRModel::calculateEigenvectors
static void calculateEigenvectors(const Eigen::MatrixXd &data, double frac_var, Eigen::MatrixXd &output)
exception.h