BALL
1.4.1
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00001 /* allModel.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 ALLMODEL 00027 #define ALLMODEL 00028 00029 #ifndef NLMODEL 00030 #include <BALL/QSAR/nonlinearModel.h> 00031 #endif 00032 00033 00034 namespace BALL 00035 { 00036 namespace QSAR 00037 { 00038 00040 class BALL_EXPORT ALLModel : public NonLinearModel 00041 { 00042 public: 00046 ALLModel(const QSARData& q, double kw=4); 00047 00048 ~ALLModel(); 00050 00054 void setKw(double kw); 00055 00056 virtual Vector<double> predict(const vector<double>& substance, bool transform=1); 00057 00059 void train(){}; 00060 00062 virtual bool optimizeParameters(int d, int no_steps); 00063 00065 double getKw(); 00066 00067 virtual void setParameters(vector<double>& v); 00068 00069 virtual vector<double> getParameters() const; 00070 00071 void saveToFile(string filename); 00072 00073 void readFromFile(string filename); 00075 00076 00077 protected: 00078 00082 virtual void calculateWeights(BALL::Matrix<double>& dist, BALL::Vector<double>& w); 00083 00085 void calculateXX(BALL::Vector<double>& w, BALL::Matrix<double>& res); 00086 00088 void calculateXY(BALL::Vector<double>& w, BALL::Matrix<double>& res); 00089 00091 void calculateEuclDistanceMatrix(BALL::Matrix<double>& m1, BALL::Matrix<double>& m2, BALL::Matrix<double>& output); 00093 00094 00099 double kw_; 00100 double lambda_; 00102 }; 00103 } 00104 } 00105 00106 #endif // ALLMODEL