BALL
1.4.1
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00001 /* regressionModel.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 REGRESSION 00027 #define REGRESSION 00028 00029 #ifndef MODELH 00030 #include <BALL/QSAR/Model.h> 00031 #endif 00032 00033 #ifndef REGVALIDATION 00034 #include <BALL/QSAR/regressionValidation.h> 00035 #endif 00036 00037 #include <fstream> 00038 00039 namespace BALL 00040 { 00041 namespace QSAR 00042 { 00043 class BALL_EXPORT RegressionModel : public Model 00044 { 00045 public: 00051 RegressionModel(const QSARData& q); 00052 00053 ~RegressionModel(); 00054 00055 virtual void operator=(const RegressionModel& m); 00057 00058 00063 RegressionValidation* validation; 00064 00066 const BALL::Matrix<double>* getTrainingResult() const; 00067 00068 virtual void saveToFile(string filename); 00069 00070 virtual void readFromFile(string filename); 00071 00072 void show(); 00074 00075 00076 protected: 00088 BALL::Matrix<double> training_result_; 00089 00090 // RowVector holding the regression constants (one value for each feature) 00091 Vector<double> offsets_; 00093 00094 00098 virtual void calculateOffsets() = 0; 00099 00100 void readDescriptorInformationFromFile(std::ifstream& in, int no_descriptors, bool transformation, int no_coefficients); 00101 00102 void saveDescriptorInformationToFile(std::ofstream& out); 00104 00105 00106 friend class RegressionValidation; 00107 00108 }; 00109 } 00110 } 00111 00112 #endif // REGRESSION