BALL: linearModel.h Source File

00001 /* linearModel.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 LMODEL
00027 #define LMODEL
00028 
00029 #ifndef REGRESSION
00030 #include <BALL/QSAR/regressionModel.h>
00031 #endif
00032 
00033 namespace BALL
00034 {
00035   namespace QSAR
00036   {
00037     class BALL_EXPORT LinearModel : public RegressionModel
00038     {
00039     
00040       public: 
00046         LinearModel(const QSARData& q);
00047     
00048         ~LinearModel();
00049         
00050         virtual void operator=(const LinearModel& m);
00051         
00053         
00054         
00058         virtual Vector<double> predict(const vector<double>& substance, bool transform=1);
00059   
00060       protected:
00061         void calculateOffsets();
00063     };
00064   }
00065 }
00066 
00067 #endif // LMODEL