BALL  1.4.1
gpModel.h
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00001 /* gpModel.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 GPMODEL
00027 #define GPMODEL
00028 
00029 #ifndef KMODEL
00030 #include <BALL/QSAR/kernelModel.h>
00031 #endif
00032 
00033 #ifndef NLMODEL
00034 #include <BALL/QSAR/nonlinearModel.h>
00035 #endif
00036 
00037 namespace BALL
00038 {
00039   namespace QSAR
00040   { 
00041     class BALL_EXPORT GPModel : public KernelModel
00042     {
00043       public:
00047         GPModel(const QSARData& q, int k_type, double p1, double p2=-1);
00048         
00049         GPModel(const QSARData& q, Vector<double>& w);
00050         
00052         GPModel(const QSARData& q, String s1, String s2);
00053         
00054         GPModel(const QSARData& q, const LinearModel& lm, int column);
00055 
00056         ~GPModel();
00058         
00062         void train();
00063         
00064         Vector<double> predict(const vector<double>& substance, bool transform=1);
00065         
00067         double calculateStdErr();
00068         
00069         void setParameters(vector<double>& v);
00070         
00071         vector<double> getParameters() const;
00073         
00074       private:
00078         Matrix<double> L_;
00079         
00081         Vector<double> input_;
00082         
00083         Vector<double> K_t_;
00084         
00085         double lambda_;
00087     };
00088   }
00089 }
00090 
00091 #endif // GPMODEL
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