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include
BALL
QSAR
plsModel.h
Go to the documentation of this file.
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/* plsModel.h
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*
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* Copyright (C) 2009 Marcel Schumann
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*
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* This file is part of QuEasy -- A Toolbox for Automated QSAR Model
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* Construction and Validation.
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* QuEasy is free software; you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation; either version 3 of the License, or (at
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* your option) any later version.
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*
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* QuEasy is distributed in the hope that it will be useful, but
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* WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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* General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program; if not, see <http://www.gnu.org/licenses/>.
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*/
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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//
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#ifndef PLSMODEL
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#define PLSMODEL
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#ifndef LMODEL
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#include <
BALL/QSAR/linearModel.h
>
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#endif
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#ifndef STATISTICS
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#include <
BALL/QSAR/statistics.h
>
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#endif
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#ifndef QSAR_EXCEPTION
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#include <
BALL/QSAR/exception.h
>
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#endif
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#include <
BALL/QSAR/latentVariableModel.h
>
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namespace
BALL
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{
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namespace
QSAR
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{
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class
BALL_EXPORT
PLSModel
:
public
LinearModel
,
public
LatentVariableModel
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{
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public
:
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PLSModel
(
const
QSARData
& q);
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~
PLSModel
();
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EIGEN_MAKE_ALIGNED_OPERATOR_NEW
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virtual
void
train();
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virtual
bool
optimizeParameters(
int
k
,
int
no_steps);
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void
setNoComponents(
int
no);
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int
getNoComponents();
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const
Eigen::MatrixXd* getU();
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void
setParameters(vector<double>& v);
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vector<double> getParameters()
const
;
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protected
:
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Eigen::MatrixXd
U_
;
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int
no_components_
;
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};
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}
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}
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#endif // PLSMODEL
linearModel.h
latentVariableModel.h
BALL::QSAR::PLSModel::U_
Eigen::MatrixXd U_
Definition:
plsModel.h:94
BALL::QSAR::PLSModel
Definition:
plsModel.h:48
statistics.h
exception.h
BALL::Constants::k
BALL_EXTERN_VARIABLE const double k
Definition:
constants.h:93
BALL::QSAR::PLSModel::no_components_
int no_components_
Definition:
plsModel.h:96
BALL::QSAR::LinearModel
Definition:
linearModel.h:37
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::QSAR::LatentVariableModel
Definition:
latentVariableModel.h:39
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::QSAR::QSARData
Definition:
QSARData.h:75
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