BALL: rrModel.h Source File

00001 /* rrModel.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 RIDGEMODEL
00027 #define RIDGEMODEL
00028 
00029 #ifndef MLRMODEL
00030 #include <BALL/QSAR/mlrModel.h>
00031 #endif
00032 
00033 #ifndef QSAR_EXCEPTION
00034 #include <BALL/QSAR/exception.h>
00035 #endif
00036 
00037 
00038 
00039 namespace BALL
00040 {
00041   namespace QSAR
00042   {
00043     class BALL_EXPORT RRModel : public MLRModel
00044     {
00045       public:
00051         RRModel(const QSARData& q, double lambda=0.003);
00052 
00053         ~RRModel();
00055         
00060         void train();
00061         
00062         void setParameters(vector<double>& v);
00063         
00064         vector<double> getParameters() const;
00066     
00067       private:
00071         double lambda_;
00072         
00074     };
00075   }
00076 }
00077 
00078 #endif // RIDGEMODEL
00079