BALL
1.4.1
|
00001 /* classificationModel.h 00002 * 00003 * Copyright (C) 2009 Marcel Schumann 00004 * 00005 * This file is part of QuEasy -- A Toolbox for Automated QSAR Model 00006 * Construction and Validation. 00007 * QuEasy is free software; you can redistribute it and/or modify 00008 * it under the terms of the GNU General Public License as published by 00009 * the Free Software Foundation; either version 3 of the License, or (at 00010 * your option) any later version. 00011 * 00012 * QuEasy is distributed in the hope that it will be useful, but 00013 * WITHOUT ANY WARRANTY; without even the implied warranty of 00014 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 00015 * General Public License for more details. 00016 * 00017 * You should have received a copy of the GNU General Public License 00018 * along with this program; if not, see <http://www.gnu.org/licenses/>. 00019 */ 00020 00021 // -*- Mode: C++; tab-width: 2; -*- 00022 // vi: set ts=2: 00023 // 00024 // 00025 00026 #ifndef CLASSIFICATION 00027 #define CLASSIFICATION 00028 00029 #ifndef MODELH 00030 #include <BALL/QSAR/Model.h> 00031 #endif 00032 00033 #ifndef CLASVALIDATION 00034 #include <BALL/QSAR/classificationValidation.h> 00035 #endif 00036 00037 #ifndef QSAR_EXCEPTION 00038 #include <BALL/QSAR/exception.h> 00039 #endif 00040 00041 00042 namespace BALL 00043 { 00044 namespace QSAR 00045 { 00046 class BALL_EXPORT ClassificationModel : public Model 00047 { 00048 public: 00054 ClassificationModel(const QSARData& q); 00055 00056 ~ClassificationModel(); 00057 00058 virtual void operator=(ClassificationModel& m); 00060 00061 00066 ClassificationValidation* validation; 00067 00068 std::vector<int> getClassLabels(); 00070 00071 00072 protected: 00073 00078 void readLabels(); 00079 00081 std::vector<int> no_substances_; 00083 00087 void readClassInformationFromFile(std::ifstream& input, int no_classes); 00088 void saveClassInformationToFile(std::ofstream& out); 00090 00091 00092 00101 void (ClassificationModel::* discretizeFeatures)(uint bins, BALL::Matrix<double>& discretization_information); 00102 00105 void (ClassificationModel::* discretizeTestDataFeatures)(Vector<double>& compound, uint bins, const BALL::Matrix<double>& discretization_information); 00106 00107 00109 void equalSpaceDiscretization(uint bins, BALL::Matrix<double>& discretization_information); 00110 00111 void equalSpaceDiscretizationTestData(Vector<double>& compound, uint bins, const BALL::Matrix<double>& discretization_information); 00112 00113 00114 00115 00117 00118 00123 std::vector<int> labels_; 00125 00126 friend class ClassificationValidation; 00127 00128 00129 00130 }; 00131 } 00132 } 00133 00134 #endif // CLASSIFICATION