BALL::QSAR::OPLSModel Class Reference
#include <BALL/QSAR/oplsModel.h>
Inheritance diagram for BALL::QSAR::OPLSModel:
Public Member Functions | |
Constructors and Destructors | |
| OPLSModel (const QSARData &q) | |
| ~OPLSModel () | |
Accessors | |
| void | train () |
| const Matrix< double > * | getWOrtho () |
| const Matrix< double > * | getTOrtho () |
| int | getNoOrthoComponents () |
| void | setNoOrthoComponents (int d) |
| bool | optimizeParameters (int k, int no_steps) |
| void | setParameters (vector< double > &v) |
| vector< double > | getParameters () const |
Private Attributes | |
Attributes | |
| Matrix< double > | T_ortho_ |
| Matrix< double > | W_ortho_ |
| int | no_ortho_components_ |
Detailed Description
Definition at line 39 of file oplsModel.h.
Constructor & Destructor Documentation
| BALL::QSAR::OPLSModel::OPLSModel | ( | const QSARData & | q | ) |
| BALL::QSAR::OPLSModel::~OPLSModel | ( | ) |
Member Function Documentation
| int BALL::QSAR::OPLSModel::getNoOrthoComponents | ( | ) |
| vector<double> BALL::QSAR::OPLSModel::getParameters | ( | ) | const [virtual] |
Reimplemented from BALL::QSAR::PLSModel.
| const Matrix<double>* BALL::QSAR::OPLSModel::getTOrtho | ( | ) |
| const Matrix<double>* BALL::QSAR::OPLSModel::getWOrtho | ( | ) |
| bool BALL::QSAR::OPLSModel::optimizeParameters | ( | int | k, | |
| int | no_steps | |||
| ) | [virtual] |
Tries to find the optimal number of PLS components (latente variables) for the current data of this model
Reimplemented from BALL::QSAR::PLSModel.
| void BALL::QSAR::OPLSModel::setNoOrthoComponents | ( | int | d | ) |
| void BALL::QSAR::OPLSModel::setParameters | ( | vector< double > & | ) | [virtual] |
sets the model parameters according to the given values.
Reimplemented from BALL::QSAR::PLSModel.
| void BALL::QSAR::OPLSModel::train | ( | ) | [virtual] |
Starts orthogonal partial least squares regression.
In order to find the optimal number of latente variables for the current data of this model, run findNoLatenteVariables() first.
Reimplemented from BALL::QSAR::PLSModel.
Member Data Documentation
int BALL::QSAR::OPLSModel::no_ortho_components_ [private] |
Definition at line 82 of file oplsModel.h.
Matrix<double> BALL::QSAR::OPLSModel::T_ortho_ [private] |
Definition at line 79 of file oplsModel.h.
Matrix<double> BALL::QSAR::OPLSModel::W_ortho_ [private] |
Definition at line 80 of file oplsModel.h.
