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oplsModel.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef OPLSMODEL
#define OPLSMODEL
#ifndef PLSMODEL
#include <BALL/QSAR/plsModel.h>
#endif
namespace BALL
{
namespace QSAR
{
class BALL_EXPORT OPLSModel : public PLSModel
{
public:
OPLSModel(const QSARData& q);
~OPLSModel();
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
void train();
const Eigen::MatrixXd* getWOrtho();
const Eigen::MatrixXd* getTOrtho();
int getNoOrthoComponents();
void setNoOrthoComponents(int d);
bool optimizeParameters(int k, int no_steps);
//RowVector predict(const vector<double>& substance, bool transform);
void setParameters(vector<double>& v);
vector<double> getParameters() const;
private:
Eigen::MatrixXd T_ortho_;
Eigen::MatrixXd W_ortho_;
int no_ortho_components_;
};
}
}
#endif // OPLSMODEL
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::QSAR::OPLSModel::OPLSModel
OPLSModel(const QSARData &q)
BALL::QSAR::OPLSModel::setNoOrthoComponents
void setNoOrthoComponents(int d)
BALL::QSAR::OPLSModel::getWOrtho
const Eigen::MatrixXd * getWOrtho()
BALL::QSAR::OPLSModel::getNoOrthoComponents
int getNoOrthoComponents()
BALL::QSAR::OPLSModel::setParameters
void setParameters(vector< double > &v)
BALL::QSAR::OPLSModel::~OPLSModel
~OPLSModel()
BALL::QSAR::OPLSModel::train
void train()
BALL::QSAR::OPLSModel::optimizeParameters
bool optimizeParameters(int k, int no_steps)
BALL::QSAR::OPLSModel::getParameters
vector< double > getParameters() const
BALL::QSAR::OPLSModel::getTOrtho
const Eigen::MatrixXd * getTOrtho()
BALL::QSAR::PLSModel::PLSModel
PLSModel(const QSARData &q)
BALL::QSAR::QSARData
Definition QSARData.h:56
BALL::QSAR
Definition allModel.h:17
BALL
Definition constants.h:13
plsModel.h