24 #ifndef BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
25 #define BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
38 void addComplex(
String name,
String receptor_file,
String ligand_file,
double binding_free_energy);
40 void evaluate(
double* correlation = 0,
double* R2 = 0,
double* RMSE = 0,
Size* no_valid_complexes = 0);
42 void printMatrix(std::ostream& out = std::cout);
61 double binding_free_energy;
64 list<Complex> complexes_;
67 String scoring_function_name_;
77 static double getMean(
const list<double>& v);
79 static double getCovariance(
const list<double>& v1,
const list<double>& v2,
double mean1,
double mean2);
81 static double getStddev(
const list<double>& m,
double mean);
87 #endif // BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
std::vector< String > score_contribution_names
std::list< double > expected_affinities
static double getCovariance(const list< double > &v1, const list< double > &v2, double mean1, double mean2)
std::complex< BALL_COMPLEX_PRECISION > Complex
std::list< String > target_names
static double getMean(const list< double > &v)
static double getStddev(const list< double > &m, double mean)
std::list< double > predictions
static double getSumOfSquares(const list< double > &m, double mean)
std::vector< std::vector< double > > score_contributions