BALL  1.5.0
kernelModel.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 //
5 
6 #ifndef KMODEL
7 #define KMODEL
8 
9 #ifndef NLMODEL
11 #endif
12 
13 #ifndef LMODEL
14 #include <BALL/QSAR/linearModel.h>
15 #endif
16 
17 #ifndef KERNEL
18 #include <BALL/QSAR/kernel.h>
19 #endif
20 
21 
22 
23 namespace BALL
24 {
25  namespace QSAR
26  {
28  {
29  public:
33  KernelModel(const QSARData& q, int k_type, double p1, double p2);
34 
35  KernelModel(const QSARData& q, String f, String g);
36 
37  KernelModel(const QSARData& q, Eigen::VectorXd& w);
38 
39  KernelModel(const QSARData& q, const LinearModel& lm, int column);
40 
42 
43  virtual void saveToFile(string filename);
44 
45  virtual void readFromFile(string filename);
46 
47  virtual Eigen::VectorXd predict(const vector<double>& substance, bool transform);
48 
49  void operator=(const Model& m);
50 
51  EIGEN_MAKE_ALIGNED_OPERATOR_NEW
53 
59 
60 
61  protected:
62 
67  Eigen::MatrixXd K_;
68 
70  //Matrix B;
72 
73 
78 
79  void readKernelParametersFromFile(std::ifstream& in);
80  void saveKernelParametersToFile(std::ofstream& out);
81  void saveTrainingResult(std::ofstream& out);
82  void readTrainingResult(std::ifstream& input, int no_substances, int no_y);
83 
84  friend class RegressionValidation;
85  //}@
86 
87 
88  };
89  }
90 }
91 
92 
93 #endif // NLMODEL
kernel.h
BALL::QSAR::KernelModel::saveTrainingResult
void saveTrainingResult(std::ofstream &out)
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::QSAR::KernelModel::~KernelModel
~KernelModel()
BALL::QSAR::KernelModel::calculateOffsets
void calculateOffsets()
nonlinearModel.h
linearModel.h
BALL::QSAR::KernelModel::readTrainingResult
void readTrainingResult(std::ifstream &input, int no_substances, int no_y)
BALL::QSAR::KernelModel::saveToFile
virtual void saveToFile(string filename)
BALL::String
Definition: string.h:57
BALL::QSAR::KernelModel::operator=
void operator=(const Model &m)
BALL::QSAR::KernelModel::KernelModel
KernelModel(const QSARData &q, const LinearModel &lm, int column)
BALL
Definition: constants.h:13
BALL::QSAR::QSARData
Definition: QSARData.h:56
BALL::QSAR::Kernel
Definition: QSAR/kernel.h:33
BALL::QSAR::KernelModel::kernel
Kernel * kernel
Definition: kernelModel.h:57
BALL::QSAR::KernelModel::KernelModel
KernelModel(const QSARData &q, String f, String g)
BALL::QSAR::KernelModel::readKernelParametersFromFile
void readKernelParametersFromFile(std::ifstream &in)
BALL::QSAR::LinearModel
Definition: linearModel.h:18
BALL::QSAR::KernelModel::readFromFile
virtual void readFromFile(string filename)
BALL::QSAR::KernelModel::KernelModel
KernelModel(const QSARData &q, int k_type, double p1, double p2)
BALL::QSAR::NonLinearModel
Definition: nonlinearModel.h:20
BALL::QSAR::RegressionValidation
Definition: regressionValidation.h:24
BALL::QSAR::Model
Definition: Model.h:35
BALL::QSAR::KernelModel
Definition: kernelModel.h:28
BALL::QSAR::KernelModel::predict
virtual Eigen::VectorXd predict(const vector< double > &substance, bool transform)
BALL::QSAR::KernelModel::KernelModel
KernelModel(const QSARData &q, Eigen::VectorXd &w)
BALL::QSAR::KernelModel::K_
Eigen::MatrixXd K_
Definition: kernelModel.h:67
BALL::QSAR::KernelModel::saveKernelParametersToFile
void saveKernelParametersToFile(std::ofstream &out)