BALL
1.4.1
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00001 /* pcrModel.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 PCRMODEL 00027 #define PCRMODEL 00028 00029 #ifndef LMODEL 00030 #include <BALL/QSAR/linearModel.h> 00031 #endif 00032 00033 #ifndef QSAR_EXCEPTION 00034 #include <BALL/QSAR/exception.h> 00035 #endif 00036 00037 #include <BALL/QSAR/rrModel.h> 00038 00039 #include <BALL/QSAR/latentVariableModel.h> 00040 00041 00042 namespace BALL 00043 { 00044 namespace QSAR 00045 { 00046 class BALL_EXPORT PCRModel : public LinearModel, public LatentVariableModel 00047 { 00048 public: 00049 00056 PCRModel(const QSARData& q, double frac_var=0.99); 00057 00058 ~PCRModel(); 00060 00065 void train(); 00066 00067 00069 void setFracVar(double frac_var); 00070 00071 void setParameters(vector<double>& v); 00072 00073 vector<double> getParameters() const; 00074 00077 static void calculateEigenvectors(const Matrix<double>& data, double frac_var, Matrix<double>& output); 00079 00080 00081 00082 protected: 00083 00088 double frac_var_; 00090 00091 }; 00092 } 00093 } 00094 00095 #endif // PCRMODEL