BALL 1.5.0
scoringOptimizer.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
7#define BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
8
10
11
12namespace BALL
13{
16 {
17 public:
18 ScoringOptimizer(Options& options, bool train);
19
20 void addComplex(String name, String receptor_file, String ligand_file, double binding_free_energy);
21
22 void evaluate(double* correlation = 0, double* R2 = 0, double* RMSE = 0, Size* no_valid_complexes = 0);
23
24 void printMatrix(std::ostream& out = std::cout);
25
26 struct Result
27 {
28 std::list<double> predictions;
29 std::list<double> expected_affinities;
30 std::list<String> target_names;
31 std::vector<std::vector<double> > score_contributions;
32 std::vector<String> score_contribution_names;
33 };
34
35 const Result* getResult();
36
37 private:
38 struct Complex
39 {
40 String name;
41 String receptor_file;
42 String ligand_file;
43 double binding_free_energy;
44 };
45
46 list<Complex> complexes_;
47
48 Options options_;
49 String scoring_function_name_;
50
51 Result result_;
52
54 bool train_;
55
56 ScoringFunction* createScoringFunction(System& receptor, System& ligand);
57 };
58}
59
60
61#endif // BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
Definition: constants.h:13
std::complex< BALL_COMPLEX_PRECISION > Complex
Definition: complex.h:21
void printMatrix(std::ostream &out=std::cout)
const Result * getResult()
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)
std::list< double > predictions
std::vector< String > score_contribution_names
std::vector< std::vector< double > > score_contributions
std::list< String > target_names
std::list< double > expected_affinities
#define BALL_EXPORT
Definition: COMMON/global.h:50