BALL: knnModel.h Source File

00001 /* knnModel.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 KNNMODEL
00027 #define KNNMODEL
00028 
00029 #ifndef ALLMODEL
00030 #include <BALL/QSAR/allModel.h>
00031 #endif
00032 
00033 namespace BALL
00034 {
00035   namespace QSAR 
00036   {
00037 
00039     class BALL_EXPORT KNNModel : public ALLModel
00040     { 
00041       public:
00045         KNNModel(const QSARData& q, int k=3);
00047         
00048         void calculateWeights(Matrix<double>& dist, Vector<double>& w);
00049         
00050         void setParameters(vector<double>& v);
00051         
00052         vector<double> getParameters() const;
00053         
00054         bool optimizeParameters(int k, int no_steps);
00055         
00056       private:
00057         int k_ ;
00058     };
00059   }
00060 }
00061 
00062 #endif // KNNMODEL