BALL
1.5.0
include
BALL
SCORING
COMMON
scoringOptimizer.h
Go to the documentation of this file.
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
9
#include <
BALL/SCORING/COMMON/scoringFunction.h
>
10
11
12
namespace
BALL
13
{
15
class
BALL_EXPORT
ScoringOptimizer
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
BALL::Options
Definition:
options.h:46
BALL::ScoringOptimizer::Result::score_contributions
std::vector< std::vector< double > > score_contributions
Definition:
scoringOptimizer.h:31
BALL::System
Definition:
KERNEL/system.h:38
BALL::ScoringOptimizer::Result::score_contribution_names
std::vector< String > score_contribution_names
Definition:
scoringOptimizer.h:32
BALL::Result
Definition:
result.h:21
BALL::String
Definition:
string.h:56
BALL
Definition:
constants.h:12
BALL::ScoringOptimizer
Definition:
scoringOptimizer.h:15
BALL::ScoringOptimizer::Result::target_names
std::list< String > target_names
Definition:
scoringOptimizer.h:30
BALL_SIZE_TYPE
BALL::ScoringOptimizer::Result::predictions
std::list< double > predictions
Definition:
scoringOptimizer.h:28
scoringFunction.h
BALL::Complex
std::complex< BALL_COMPLEX_PRECISION > Complex
Definition:
complex.h:21
BALL::ScoringOptimizer::Result
Definition:
scoringOptimizer.h:26
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::ScoringOptimizer::Result::expected_affinities
std::list< double > expected_affinities
Definition:
scoringOptimizer.h:29
BALL::ScoringFunction
Definition:
scoringFunction.h:28
Generated by
1.8.17