/usr/include/BALL/QSAR/regressionModel.h is in libball1.4-dev 1.4.3~beta1-3.
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// vi: set ts=2:
//
//
#ifndef BALL_QSAR_REGRESSIONMODEL_H
#define BALL_QSAR_REGRESSIONMODEL_H
#include <BALL/QSAR/Model.h>
#include <BALL/QSAR/regressionValidation.h>
#include <fstream>
namespace BALL
{
class Rescoring;
namespace QSAR
{
class BALL_EXPORT RegressionModel : public Model
{
public:
/** @name Constructors and Destructors
*/
//@{
/** constructur,
@param q QSAR-wrapper object, from which the data for this model should be taken */
RegressionModel(const QSARData& q);
~RegressionModel();
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
virtual void operator=(const RegressionModel& m);
//@}
/** @name Accessors
*/
//@{
/** a ModelValidation object, that is used to validate this model and that will contain the results of the validations */
RegressionValidation* validation;
/** returns a const pointer to the matrix containing the coefficients obtained by Model.train() */
const Eigen::MatrixXd* getTrainingResult() const;
virtual void saveToFile(string filename);
virtual void readFromFile(string filename);
void show();
//@}
protected:
/** @name Attributes
*/
//@{
/** Eigen::MatrixXd containing the coefficients obtained by Model.train().\n
raining_result will have the following dimensions for the different types of models, with m=no of descriptors and c=no of modelled activities (=no of columns of Model.Y) : \n
LinearModel : mxc \n
KernelModel : nxc \n
ALLModel : mxc \n
FitModel : mxc \n
SVMModel : m x (c*no of classes) \n
SVRModel : m x (c*no of classes) */
Eigen::MatrixXd training_result_;
// RowVector holding the regression constants (one value for each feature)
Eigen::RowVectorXd offsets_;
//@}
/** @name Input and Output. The following methods can be used to implement the functions saveToFile() and readFromFile() in final classes derived from this base-class
*/
//@{
virtual void calculateOffsets() = 0;
void readDescriptorInformationFromFile(std::ifstream& in, int no_descriptors, bool transformation, int no_coefficients);
void saveDescriptorInformationToFile(std::ofstream& out);
//@}
friend class RegressionValidation;
friend class Rescoring;
};
}
}
#endif // BALL_QSAR_REGRESSIONMODEL_H
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