BALL
1.4.1
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00001 /* plsModel.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 PLSMODEL 00027 #define PLSMODEL 00028 00029 #ifndef LMODEL 00030 #include <BALL/QSAR/linearModel.h> 00031 #endif 00032 00033 #ifndef STATISTICS 00034 #include <BALL/QSAR/statistics.h> 00035 #endif 00036 00037 #ifndef QSAR_EXCEPTION 00038 #include <BALL/QSAR/exception.h> 00039 #endif 00040 00041 #include <BALL/QSAR/latentVariableModel.h> 00042 00043 00044 namespace BALL 00045 { 00046 namespace QSAR 00047 { 00048 class BALL_EXPORT PLSModel : public LinearModel, public LatentVariableModel 00049 { 00050 public: 00056 PLSModel(const QSARData& q); 00057 00058 ~PLSModel(); 00060 00061 00067 virtual void train(); 00068 00070 virtual bool optimizeParameters(int k, int no_steps); 00071 00073 void setNoComponents(int no); 00074 00076 int getNoComponents(); 00077 00079 const Matrix<double>* getU(); 00080 00081 void setParameters(vector<double>& v); 00082 00083 vector<double> getParameters() const; 00085 00086 00087 protected: 00091 00092 Matrix<double> U_; 00093 00094 int no_components_; 00096 }; 00097 } 00098 } 00099 00100 00101 #endif // PLSMODEL