BALL
1.4.1
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00001 /* kernelModel.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 KMODEL 00027 #define KMODEL 00028 00029 #ifndef NLMODEL 00030 #include <BALL/QSAR/nonlinearModel.h> 00031 #endif 00032 00033 #ifndef LMODEL 00034 #include <BALL/QSAR/linearModel.h> 00035 #endif 00036 00037 #ifndef KERNEL 00038 #include <BALL/QSAR/kernel.h> 00039 #endif 00040 00041 00042 00043 namespace BALL 00044 { 00045 namespace QSAR 00046 { 00047 class BALL_EXPORT KernelModel : public NonLinearModel 00048 { 00049 public: 00053 KernelModel(const QSARData& q, int k_type, double p1, double p2); 00054 00055 KernelModel(const QSARData& q, String f, String g); 00056 00057 KernelModel(const QSARData& q, Vector<double>& w); 00058 00059 KernelModel(const QSARData& q, const LinearModel& lm, int column); 00060 00061 ~KernelModel(); 00062 00063 virtual void saveToFile(string filename); 00064 00065 virtual void readFromFile(string filename); 00066 00067 virtual Vector<double> predict(const vector<double>& substance, bool transform); 00068 00069 void operator=(const Model& m); 00071 00075 Kernel* kernel; 00077 00078 00079 protected: 00080 00085 Matrix<double> K_; 00086 00088 //Matrix B; 00090 00091 00095 void calculateOffsets(); 00096 00097 void readKernelParametersFromFile(std::ifstream& in); 00098 void saveKernelParametersToFile(std::ofstream& out); 00099 void saveTrainingResult(std::ofstream& out); 00100 void readTrainingResult(std::ifstream& input, int no_substances, int no_y); 00101 00102 friend class RegressionValidation; 00103 //}@ 00104 00105 00106 }; 00107 } 00108 } 00109 00110 00111 #endif // NLMODEL