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classificationModel.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_CLASSIFICATIONMODEL_H
#define BALL_QSAR_CLASSIFICATIONMODEL_H
#ifndef BALL_QSAR_MODEL_H
#include <BALL/QSAR/Model.h>
#endif
#ifndef BALL_QSAR_CLASSIFICATIONVALIDATION_H
#include <BALL/QSAR/classificationValidation.h>
#endif
#ifndef BALL_QSAR_EXCEPTION_H
#include <BALL/QSAR/exception.h>
#endif
namespace BALL
{
namespace QSAR
{
class BALL_EXPORT ClassificationModel
: public Model
{
public:
ClassificationModel(const QSARData& q);
~ClassificationModel();
virtual void operator=(ClassificationModel& m);
ClassificationValidation* validation;
std::vector<int> getClassLabels();
protected:
void readLabels();
std::vector<int> no_substances_;
void readClassInformationFromFile(std::ifstream& input, int no_classes);
void saveClassInformationToFile(std::ofstream& out);
void (ClassificationModel::* discretizeFeatures)(unsigned int bins, Eigen::MatrixXd& discretization_information);
void (ClassificationModel::* discretizeTestDataFeatures)(Eigen::VectorXd& compound, unsigned int bins, const Eigen::MatrixXd& discretization_information);
void equalSpaceDiscretization(unsigned int bins, Eigen::MatrixXd& discretization_information);
void equalSpaceDiscretizationTestData(Eigen::VectorXd& compound, unsigned int bins, const Eigen::MatrixXd& discretization_information);
std::vector<int> labels_;
friend class ClassificationValidation;
};
}
}
#endif // CLASSIFICATION
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
Model.h
exception.h
BALL::QSAR::ClassificationModel::validation
ClassificationValidation * validation
Definition classificationModel.h:47
BALL::QSAR::ClassificationModel::operator=
virtual void operator=(ClassificationModel &m)
BALL::QSAR::ClassificationModel::discretizeFeatures
void(ClassificationModel::* discretizeFeatures)(unsigned int bins, Eigen::MatrixXd &discretization_information)
Definition classificationModel.h:82
BALL::QSAR::ClassificationModel::ClassificationValidation
friend class ClassificationValidation
Definition classificationModel.h:105
BALL::QSAR::ClassificationModel::readLabels
void readLabels()
BALL::QSAR::ClassificationModel::~ClassificationModel
~ClassificationModel()
BALL::QSAR::ClassificationModel::ClassificationModel
ClassificationModel(const QSARData &q)
BALL::QSAR::ClassificationModel::equalSpaceDiscretization
void equalSpaceDiscretization(unsigned int bins, Eigen::MatrixXd &discretization_information)
BALL::QSAR::ClassificationModel::discretizeTestDataFeatures
void(ClassificationModel::* discretizeTestDataFeatures)(Eigen::VectorXd &compound, unsigned int bins, const Eigen::MatrixXd &discretization_information)
Definition classificationModel.h:86
BALL::QSAR::ClassificationModel::labels_
std::vector< int > labels_
Definition classificationModel.h:102
BALL::QSAR::ClassificationModel::equalSpaceDiscretizationTestData
void equalSpaceDiscretizationTestData(Eigen::VectorXd &compound, unsigned int bins, const Eigen::MatrixXd &discretization_information)
BALL::QSAR::ClassificationModel::saveClassInformationToFile
void saveClassInformationToFile(std::ofstream &out)
BALL::QSAR::ClassificationModel::readClassInformationFromFile
void readClassInformationFromFile(std::ifstream &input, int no_classes)
BALL::QSAR::ClassificationModel::getClassLabels
std::vector< int > getClassLabels()
BALL::QSAR::ClassificationModel::no_substances_
std::vector< int > no_substances_
Definition classificationModel.h:62
BALL::QSAR::Model::Model
Model(const QSARData &q)
BALL::QSAR::QSARData
Definition QSARData.h:56
classificationValidation.h
BALL::QSAR
Definition allModel.h:17
BALL
Definition constants.h:13