BALL  1.4.1
kpcrModel.h
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00001 /* kpcrModel.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 KPCRMODEL
00027 #define KPCRMODEL
00028 
00029 #ifndef KMODEL
00030 #include <BALL/QSAR/kernelModel.h>
00031 #endif
00032 
00033 #ifndef PCRMODEL
00034 #include <BALL/QSAR/pcrModel.h>
00035 #endif
00036 
00037 #ifndef NLMODEL
00038 #include <BALL/QSAR/nonlinearModel.h>
00039 #endif
00040 
00041 namespace BALL
00042 {
00043   namespace QSAR
00044   {
00046     class BALL_EXPORT KPCRModel : public KernelModel, public LatentVariableModel
00047     {
00048       public:
00052         KPCRModel(const QSARData& q, int k_type, double p1, double p2=-1);
00053         
00054         KPCRModel(const QSARData& q, Vector<double>& w);
00055         
00056         KPCRModel(const QSARData& q, String s1, String s2);
00057         
00058         KPCRModel(const QSARData& q, const LinearModel& lm, int column);
00059 
00060         ~KPCRModel();
00062         
00063         
00068         void setFracVar(double frac_var);
00069         
00070         void train();
00071         
00072         void setParameters(vector<double>& v);
00073         
00074         vector<double> getParameters() const;
00076         
00077         
00078       private:
00079         
00080         double frac_var_;
00081     };
00082   }
00083 }
00084 
00085 #endif //KPCRMODEL
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