/usr/include/BALL/QSAR/plsModel.h is in libball1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
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// vi: set ts=2:
//
//
#ifndef PLSMODEL
#define PLSMODEL
#ifndef LMODEL
#include <BALL/QSAR/linearModel.h>
#endif
#ifndef STATISTICS
#include <BALL/QSAR/statistics.h>
#endif
#ifndef QSAR_EXCEPTION
#include <BALL/QSAR/exception.h>
#endif
#include <BALL/QSAR/latentVariableModel.h>
namespace BALL
{
namespace QSAR
{
class BALL_EXPORT PLSModel : public LinearModel, public LatentVariableModel
{
public:
/** @name Constructors and Destructors
*/
//@{
/** constructur
@param q QSAR-wrapper object, from which the data for this model should be taken */
PLSModel(const QSARData& q);
~PLSModel();
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
//@}
/** @name Accessors
*/
//@{
/** Starts partial least squares regression. \n
In order to find the optimal number of latente variables for the current data of this model, run findNoLatenteVariables() first. */
virtual void train();
/** Tries to find the optimal number of PLS components (latente variables) for the current data of this model */
virtual bool optimizeParameters(int k, int no_steps);
/** set the number of PLS components to create */
void setNoComponents(int no);
/** get the number of PLS components */
int getNoComponents();
/** returns a pointer to the PLS Y-scores matrix U */
const Eigen::MatrixXd* getU();
void setParameters(vector<double>& v);
vector<double> getParameters() const;
//@}
protected:
/** @name Attributes
*/
//@{
Eigen::MatrixXd U_;
int no_components_;
//@}
};
}
}
#endif // PLSMODEL
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