6 #ifndef BALL_SCORING_COMMON_SCORINGOPTIMIZER_H 7 #define BALL_SCORING_COMMON_SCORINGOPTIMIZER_H 20 void addComplex(
String name,
String receptor_file,
String ligand_file,
double binding_free_energy);
22 void evaluate(
double* correlation = 0,
double* R2 = 0,
double* RMSE = 0,
Size* no_valid_complexes = 0);
24 void printMatrix(std::ostream& out = std::cout);
43 double binding_free_energy;
46 list<Complex> complexes_;
49 String scoring_function_name_;
61 #endif // BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
std::list< double > expected_affinities
std::vector< std::vector< double > > score_contributions
std::list< String > target_names
std::list< double > predictions
std::vector< String > score_contribution_names
std::complex< BALL_COMPLEX_PRECISION > Complex