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regressionModel.h
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// -*- Mode: C++; tab-width: 2; -*-
// 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:
RegressionModel(const QSARData& q);
~RegressionModel();
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
virtual void operator=(const RegressionModel& m);
RegressionValidation* validation;
const Eigen::MatrixXd* getTrainingResult() const;
virtual void saveToFile(string filename);
virtual void readFromFile(string filename);
void show();
protected:
Eigen::MatrixXd training_result_;
// RowVector holding the regression constants (one value for each feature)
Eigen::RowVectorXd offsets_;
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
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
Model.h
BALL::QSAR::Model::Model
Model(const QSARData &q)
BALL::QSAR::QSARData
Definition QSARData.h:56
BALL::QSAR::RegressionModel::training_result_
Eigen::MatrixXd training_result_
Definition regressionModel.h:67
BALL::QSAR::RegressionModel::operator=
virtual EIGEN_MAKE_ALIGNED_OPERATOR_NEW void operator=(const RegressionModel &m)
BALL::QSAR::RegressionModel::~RegressionModel
~RegressionModel()
BALL::QSAR::RegressionModel::Rescoring
friend class Rescoring
Definition regressionModel.h:85
BALL::QSAR::RegressionModel::readDescriptorInformationFromFile
void readDescriptorInformationFromFile(std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients)
BALL::QSAR::RegressionModel::show
void show()
BALL::QSAR::RegressionModel::validation
RegressionValidation * validation
Definition regressionModel.h:42
BALL::QSAR::RegressionModel::saveDescriptorInformationToFile
void saveDescriptorInformationToFile(std::ofstream &out)
BALL::QSAR::RegressionModel::RegressionValidation
friend class RegressionValidation
Definition regressionModel.h:84
BALL::QSAR::RegressionModel::readFromFile
virtual void readFromFile(string filename)
BALL::QSAR::RegressionModel::offsets_
Eigen::RowVectorXd offsets_
Definition regressionModel.h:70
BALL::QSAR::RegressionModel::calculateOffsets
virtual void calculateOffsets()=0
BALL::QSAR::RegressionModel::saveToFile
virtual void saveToFile(string filename)
BALL::QSAR::RegressionModel::getTrainingResult
const Eigen::MatrixXd * getTrainingResult() const
BALL::QSAR::RegressionModel::RegressionModel
RegressionModel(const QSARData &q)
BALL::Rescoring
Definition rescoring.h:18
BALL::QSAR
Definition allModel.h:17
BALL
Definition constants.h:13
regressionValidation.h