BALL  1.4.79
plsModel.h
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1 /* plsModel.h
2  *
3  * Copyright (C) 2009 Marcel Schumann
4  *
5  * This file is part of QuEasy -- A Toolbox for Automated QSAR Model
6  * Construction and Validation.
7  * QuEasy is free software; you can redistribute it and/or modify
8  * it under the terms of the GNU General Public License as published by
9  * the Free Software Foundation; either version 3 of the License, or (at
10  * your option) any later version.
11  *
12  * QuEasy is distributed in the hope that it will be useful, but
13  * WITHOUT ANY WARRANTY; without even the implied warranty of
14  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
15  * General Public License for more details.
16  *
17  * You should have received a copy of the GNU General Public License
18  * along with this program; if not, see <http://www.gnu.org/licenses/>.
19  */
20 
21  // -*- Mode: C++; tab-width: 2; -*-
22 // vi: set ts=2:
23 //
24 //
25 
26 #ifndef PLSMODEL
27 #define PLSMODEL
28 
29 #ifndef LMODEL
30 #include <BALL/QSAR/linearModel.h>
31 #endif
32 
33 #ifndef STATISTICS
34 #include <BALL/QSAR/statistics.h>
35 #endif
36 
37 #ifndef QSAR_EXCEPTION
38 #include <BALL/QSAR/exception.h>
39 #endif
40 
42 
43 
44 namespace BALL
45 {
46  namespace QSAR
47  {
49  {
50  public:
56  PLSModel(const QSARData& q);
57 
58  ~PLSModel();
59 
60  EIGEN_MAKE_ALIGNED_OPERATOR_NEW
62 
63 
69  virtual void train();
70 
72  virtual bool optimizeParameters(int k, int no_steps);
73 
75  void setNoComponents(int no);
76 
78  int getNoComponents();
79 
81  const Eigen::MatrixXd* getU();
82 
83  void setParameters(vector<double>& v);
84 
85  vector<double> getParameters() const;
87 
88 
89  protected:
93 
94  Eigen::MatrixXd U_;
95 
98  };
99  }
100 }
101 
102 
103 #endif // PLSMODEL
Eigen::MatrixXd U_
Definition: plsModel.h:94
BALL_EXTERN_VARIABLE const double k
Definition: constants.h:93
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
#define BALL_EXPORT
Definition: COMMON/global.h:50