/usr/include/BALL/QSAR/pcrModel.h is in libball1.4-dev 1.4.3~beta1-3.
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// vi: set ts=2:
//
//
#ifndef PCRMODEL
#define PCRMODEL
#ifndef LMODEL
#include <BALL/QSAR/linearModel.h>
#endif
#ifndef QSAR_EXCEPTION
#include <BALL/QSAR/exception.h>
#endif
#include <BALL/QSAR/rrModel.h>
#include <BALL/QSAR/latentVariableModel.h>
namespace BALL
{
namespace QSAR
{
class BALL_EXPORT PCRModel : 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
@param frac_var the part of the variance that is to be explained by the latent variables; as many latent variables as necessary to achieve this are created */
PCRModel(const QSARData& q, double frac_var=0.99);
~PCRModel();
//@}
/** @name Accessors
*/
//@{
/** Starts principal component regression with the current data and saves the resulting linear combination of descriptors to training_result.*/
void train();
/** set the fraction of the variance that should be explained by the latente variables. */
void setFracVar(double frac_var);
void setParameters(vector<double>& v);
vector<double> getParameters() const;
/** calculates the first eigenvectors of the given matrix 'data' and saves them as columns of matrix 'output'
@param frac_var the fraction of the variance that is to the covered the selected eigenvectors */
static void calculateEigenvectors(const Eigen::MatrixXd& data, double frac_var, Eigen::MatrixXd& output);
//@}
protected:
/** @name Attributes
*/
//@{
/** fraction of the variance that is to be explained */
double frac_var_;
//@}
};
}
}
#endif // PCRMODEL
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