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scoringOptimizer.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
#define BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
namespace BALL
{
class BALL_EXPORT ScoringOptimizer
{
public:
ScoringOptimizer(Options& options, bool train);
void addComplex(String name, String receptor_file, String ligand_file, double binding_free_energy);
void evaluate(double* correlation = 0, double* R2 = 0, double* RMSE = 0, Size* no_valid_complexes = 0);
void printMatrix(std::ostream& out = std::cout);
struct Result
{
std::list<double> predictions;
std::list<double> expected_affinities;
std::list<String> target_names;
std::vector<std::vector<double> > score_contributions;
std::vector<String> score_contribution_names;
};
const Result* getResult();
private:
struct Complex
{
String name;
String receptor_file;
String ligand_file;
double binding_free_energy;
};
list<Complex> complexes_;
Options options_;
String scoring_function_name_;
Result result_;
bool train_;
ScoringFunction* createScoringFunction(System& receptor, System& ligand);
};
}
#endif // BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Options
Definition options.h:48
BALL::Result
Definition result.h:22
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::ScoringOptimizer::printMatrix
void printMatrix(std::ostream &out=std::cout)
BALL::ScoringOptimizer::getResult
const Result * getResult()
BALL::ScoringOptimizer::ScoringOptimizer
ScoringOptimizer(Options &options, bool train)
BALL::ScoringOptimizer::addComplex
void addComplex(String name, String receptor_file, String ligand_file, double binding_free_energy)
BALL::ScoringOptimizer::evaluate
void evaluate(double *correlation=0, double *R2=0, double *RMSE=0, Size *no_valid_complexes=0)
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
scoringFunction.h
BALL::ScoringOptimizer::Result
Definition scoringOptimizer.h:27
BALL::ScoringOptimizer::Result::predictions
std::list< double > predictions
Definition scoringOptimizer.h:28
BALL::ScoringOptimizer::Result::score_contribution_names
std::vector< String > score_contribution_names
Definition scoringOptimizer.h:32
BALL::ScoringOptimizer::Result::score_contributions
std::vector< std::vector< double > > score_contributions
Definition scoringOptimizer.h:31
BALL::ScoringOptimizer::Result::target_names
std::list< String > target_names
Definition scoringOptimizer.h:30
BALL::ScoringOptimizer::Result::expected_affinities
std::list< double > expected_affinities
Definition scoringOptimizer.h:29