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kplsModel.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_KPLSMODEL_H
#define BALL_QSAR_KPLSMODEL_H
#ifndef BALL_QSAR_KERNELMODEL_H
#include <BALL/QSAR/kernelModel.h>
#endif
#ifndef BALL_QSAR_NONLINEARMODEL_H
#include <BALL/QSAR/nonlinearModel.h>
#endif
#ifndef BALL_QSAR_LATENTVARIABLEMODEL_H
#include <BALL/QSAR/latentVariableModel.h>
#endif
namespace BALL
{
namespace QSAR
{
class BALL_EXPORT KPLSModel : public KernelModel, public LatentVariableModel
{
public:
KPLSModel(const QSARData& q, int k_type, double p1, double p2=-1);
KPLSModel(const QSARData& q, Eigen::VectorXd& w);
KPLSModel(const QSARData& q, String s1, String s2);
KPLSModel(const QSARData& q, const LinearModel& lm, int column);
~KPLSModel();
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
void train();
bool optimizeParameters(int k, int no_steps);
int getNoComponents();
void setNoComponents(int d);
const Eigen::MatrixXd* getU();
void setParameters(vector<double>& v);
vector<double> getParameters() const;
protected:
Eigen::MatrixXd U_;
int no_components_;
};
}
}
#endif // KPLSMODEL
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::QSAR::KPLSModel::setNoComponents
void setNoComponents(int d)
BALL::QSAR::KPLSModel::optimizeParameters
bool optimizeParameters(int k, int no_steps)
BALL::QSAR::KPLSModel::setParameters
void setParameters(vector< double > &v)
BALL::QSAR::KPLSModel::train
void train()
BALL::QSAR::KPLSModel::~KPLSModel
~KPLSModel()
BALL::QSAR::KPLSModel::getNoComponents
int getNoComponents()
BALL::QSAR::KPLSModel::getParameters
vector< double > getParameters() const
BALL::QSAR::KPLSModel::no_components_
int no_components_
Definition kplsModel.h:74
BALL::QSAR::KPLSModel::U_
Eigen::MatrixXd U_
Definition kplsModel.h:72
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, String s1, String s2)
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, int k_type, double p1, double p2=-1)
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, const LinearModel &lm, int column)
BALL::QSAR::KPLSModel::getU
const Eigen::MatrixXd * getU()
BALL::QSAR::KPLSModel::KPLSModel
KPLSModel(const QSARData &q, Eigen::VectorXd &w)
BALL::QSAR::KernelModel::KernelModel
KernelModel(const QSARData &q, int k_type, double p1, double p2)
BALL::QSAR::LatentVariableModel::LatentVariableModel
LatentVariableModel()
BALL::QSAR::LinearModel
Definition linearModel.h:18
BALL::QSAR::QSARData
Definition QSARData.h:56
BALL::String
Definition string.h:57
kernelModel.h
latentVariableModel.h
BALL::QSAR
Definition allModel.h:17
BALL
Definition constants.h:13
nonlinearModel.h