/usr/include/BALL/QSAR/oplsModel.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// 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:
/** @name Constructors and Destructors
*/
//@{
OPLSModel(const QSARData& q);
~OPLSModel();
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
//@}
/** @name Accessors
*/
//@{Constructors and Destructors
/** Starts orthogonal 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. */
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:
/** @name Attributes
*/
//@{
Eigen::MatrixXd T_ortho_;
Eigen::MatrixXd W_ortho_;
int no_ortho_components_;
//@}
};
}
}
#endif // OPLSMODEL
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