BALL
1.4.1
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00001 /* ldaModel.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 LDAMODEL 00027 #define LDAMODEL 00028 00029 #ifndef CLASSIFICATION 00030 #include <BALL/QSAR/classificationModel.h> 00031 #endif 00032 00033 #ifndef STATISTICS 00034 #include <BALL/QSAR/statistics.h> 00035 #endif 00036 00037 namespace BALL{ 00038 namespace QSAR { 00039 00041 class BALL_EXPORT LDAModel : public ClassificationModel 00042 { 00043 public: 00047 LDAModel(const QSARData& q); 00048 00049 ~LDAModel(); 00051 00052 00056 void train(); 00057 00058 Vector<double> predict(const vector<double>& substance, bool transform=1); 00059 00060 void setParameters(vector<double>& v); 00061 00062 vector<double> getParameters() const; 00063 00064 void saveToFile(string filename); 00065 00066 void readFromFile(string filename); 00068 00069 00070 private: 00075 Matrix<double> sigma_; 00076 00077 00078 double lambda_; 00079 00081 vector<Matrix<double> > mean_vectors_; 00083 }; 00084 } 00085 } 00086 00087 #endif //LDAMODEL