BALL::QSAR::RegressionModel Class Reference
#include <BALL/QSAR/regressionModel.h>
Public Member Functions | |
Constructors and Destructors | |
| RegressionModel (const QSARData &q) | |
| ~RegressionModel () | |
| virtual void | operator= (const RegressionModel &m) |
Protected Member Functions | |
Input and Output. The following methods can be used to implement the functions saveToFile() and readFromFile() in final classes derived from this base-class | |
| virtual void | calculateOffsets ()=0 |
| void | readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients) |
| void | saveDescriptorInformationToFile (std::ofstream &out) |
Protected Attributes | |
Attributes | |
| BALL::Matrix< double > | training_result_ |
| Vector< double > | offsets_ |
Friends | |
| class | RegressionValidation |
Accessors | |
|
| |
| RegressionValidation * | validation |
| const BALL::Matrix< double > * | getTrainingResult () const |
| virtual void | saveToFile (string filename) |
| virtual void | readFromFile (string filename) |
| void | show () |
Detailed Description
Definition at line 43 of file regressionModel.h.
Constructor & Destructor Documentation
| BALL::QSAR::RegressionModel::RegressionModel | ( | const QSARData & | q | ) |
constructur,
- Parameters:
-
q QSAR-wrapper object, from which the data for this model should be taken
| BALL::QSAR::RegressionModel::~RegressionModel | ( | ) |
Member Function Documentation
| virtual void BALL::QSAR::RegressionModel::calculateOffsets | ( | ) | [protected, pure virtual] |
Implemented in BALL::QSAR::KernelModel, BALL::QSAR::LinearModel, and BALL::QSAR::NonLinearModel.
| const BALL::Matrix<double>* BALL::QSAR::RegressionModel::getTrainingResult | ( | ) | const |
returns a const pointer to the matrix containing the coefficients obtained by Model.train()
| virtual void BALL::QSAR::RegressionModel::operator= | ( | const RegressionModel & | m | ) | [virtual] |
| void BALL::QSAR::RegressionModel::readDescriptorInformationFromFile | ( | std::ifstream & | in, | |
| int | no_descriptors, | |||
| bool | transformation, | |||
| int | no_coefficients | |||
| ) | [protected] |
| virtual void BALL::QSAR::RegressionModel::readFromFile | ( | string | filename | ) | [virtual] |
reconstruct a saved Model from a file
Implements BALL::QSAR::Model.
Reimplemented in BALL::QSAR::ALLModel, and BALL::QSAR::KernelModel.
| void BALL::QSAR::RegressionModel::saveDescriptorInformationToFile | ( | std::ofstream & | out | ) | [protected, virtual] |
overloaded by class RegressionModel, whose member function can also save coefficients and coefficient-errors
Reimplemented from BALL::QSAR::Model.
| virtual void BALL::QSAR::RegressionModel::saveToFile | ( | string | filename | ) | [virtual] |
save Model to a file
Implements BALL::QSAR::Model.
Reimplemented in BALL::QSAR::ALLModel, and BALL::QSAR::KernelModel.
| void BALL::QSAR::RegressionModel::show | ( | ) |
Friends And Related Function Documentation
friend class RegressionValidation [friend] |
Reimplemented from BALL::QSAR::Model.
Reimplemented in BALL::QSAR::KernelModel.
Definition at line 106 of file regressionModel.h.
Member Data Documentation
Vector<double> BALL::QSAR::RegressionModel::offsets_ [protected] |
Definition at line 91 of file regressionModel.h.
BALL::Matrix<double> BALL::QSAR::RegressionModel::training_result_ [protected] |
BALL::Matrix<double> containing the coefficients obtained by Model.train().
raining_result will have the following dimensions for the different types of models, with m=no of descriptors and c=no of modelled activities (=no of columns of Model.Y) :
LinearModel : mxc
KernelModel : nxc
ALLModel : mxc
FitModel : mxc
SVMModel : m x (c*no of classes)
SVRModel : m x (c*no of classes)
Definition at line 88 of file regressionModel.h.
a ModelValidation object, that is used to validate this model and that will contain the results of the validations
Definition at line 63 of file regressionModel.h.
