BALL: logitModel.h Source File

00001 /* logitModel.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 LOGITMODEL
00027 #define LOGITMODEL
00028 
00029 #ifndef CLASSIFICATION
00030 #include <BALL/QSAR/classificationModel.h>
00031 #endif
00032 
00033 
00034 
00035 namespace BALL{
00036   namespace QSAR {
00037 
00039     class BALL_EXPORT LogitModel : public ClassificationModel
00040     { 
00041       public:
00045         LogitModel(const QSARData& q);
00046 
00047         ~LogitModel();
00049         
00050         
00054         void train();
00055         
00056         Vector<double> predict(const vector<double>& substance, bool transform);
00057         
00058         void saveToFile(string filename);
00059         
00060         void readFromFile(string filename);
00062         
00063         
00064       protected:  
00068         Matrix<double> training_result_;
00070         
00071     };
00072   }
00073 }
00074 
00075 #endif // LOGITMODEL