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BALL
1.4.79
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BALL
1.4.79
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#include <BALL/QSAR/nonlinearModel.h>
Constructors and Destructors | |
| NonLinearModel (const QSARData &q) | |
| ~NonLinearModel () | |
| virtual void | calculateOffsets () |
Additional Inherited Members | |
 Public Member Functions inherited from BALL::QSAR::RegressionModel | |
| RegressionModel (const QSARData &q) | |
| ~RegressionModel () | |
| virtual EIGEN_MAKE_ALIGNED_OPERATOR_NEW void | operator= (const RegressionModel &m) |
| const Eigen::MatrixXd * | getTrainingResult () const |
| virtual void | saveToFile (string filename) |
| virtual void | readFromFile (string filename) |
| void | show () |
| Public Member Functions inherited from BALL::QSAR::Model | |
| Model (const QSARData &q) | |
| virtual | ~Model () |
| virtual void | operator= (const Model &m) |
| void | copyData (const Model &m) |
| void | copyDescriptorIDs (const Model &m) |
| void | readTrainingData () |
| virtual Eigen::VectorXd | predict (const vector< double > &substance, bool transform)=0 |
| void | deleteDescriptorIDs () |
| virtual void | train ()=0 |
| virtual bool | optimizeParameters (int, int) |
| bool | optimizeParameters (int k) |
| virtual double | calculateStdErr () |
| virtual void | setParameters (vector< double > &) |
| virtual vector< double > | getParameters () const |
| std::multiset< unsigned int > * | getDescriptorIDs () |
| void | setDataSource (const QSARData *q) |
| const Eigen::MatrixXd * | getDescriptorMatrix () |
| const vector< string > * | getSubstanceNames () |
| const vector< string > * | getDescriptorNames () |
| const Eigen::MatrixXd | getDescriptorTransformations () |
| const Eigen::MatrixXd | getYTransformations () |
| const Eigen::MatrixXd * | getY () |
| void | setDescriptorIDs (const std::multiset< unsigned int > &sl) |
| const string * | getType () |
| void | getUnnormalizedFeatureValue (int compound, int feature, double &return_value) |
| void | getUnnormalizedResponseValue (int compound, int response, double &return_value) |
| Public Attributes inherited from BALL::QSAR::RegressionModel | |
| RegressionValidation * | validation |
| Public Attributes inherited from BALL::QSAR::Model | |
| const QSARData * | data |
| Validation * | model_val |
| Protected Member Functions inherited from BALL::QSAR::RegressionModel | |
| void | readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients) |
| void | saveDescriptorInformationToFile (std::ofstream &out) |
| Protected Member Functions inherited from BALL::QSAR::Model | |
| void | readMatrix (Eigen::MatrixXd &mat, std::ifstream &in, unsigned int lines, unsigned int col) |
| void | readVector (Eigen::RowVectorXd &vec, std::ifstream &in, unsigned int no_cells, bool column_vector) |
| void | readModelParametersFromFile (std::ifstream &in) |
| void | saveModelParametersToFile (std::ofstream &out) |
| virtual void | readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation) |
| void | readResponseTransformationFromFile (std::ifstream &in, int no_y) |
| void | saveResponseTransformationToFile (std::ofstream &out) |
| Eigen::VectorXd | getSubstanceVector (const vector< double > &substance, bool transform) |
| Eigen::VectorXd | getSubstanceVector (const Eigen::VectorXd &substance, bool transform) |
| void | backTransformPrediction (Eigen::VectorXd &pred) |
| void | addLambda (Eigen::MatrixXd &matrix, double &lambda) |
| void | readDescriptorInformation () |
| Protected Attributes inherited from BALL::QSAR::RegressionModel | |
| Eigen::MatrixXd | training_result_ |
| Eigen::RowVectorXd | offsets_ |
| Protected Attributes inherited from BALL::QSAR::Model | |
| int | default_no_opt_steps_ |
| Eigen::MatrixXd | descriptor_matrix_ |
| vector< string > | substance_names_ |
| vector< string > | descriptor_names_ |
| Eigen::MatrixXd | descriptor_transformations_ |
| Eigen::MatrixXd | y_transformations_ |
| Eigen::MatrixXd | Y_ |
| String | type_ |
| std::multiset< unsigned int > | descriptor_IDs_ |
Definition at line 19 of file nonlinearModel.h.
| BALL::QSAR::NonLinearModel::NonLinearModel | ( | const QSARData & | q | ) |
| BALL::QSAR::NonLinearModel::~NonLinearModel | ( | ) |
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inlineprotectedvirtual |
do nothing for non-kernel models. KernelModel on the other hand overloads this function...
Implements BALL::QSAR::RegressionModel.
Reimplemented in BALL::QSAR::KernelModel.
Definition at line 31 of file nonlinearModel.h.
1.8.7