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rescorer.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $id$
#ifndef BALL_SCORING_COMMON_RESCORER_H
#define BALL_SCORING_COMMON_RESCORER_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#include <BALL/FORMAT/commandlineParser.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SCORING/FUNCTIONS/rescoring.h>
#include <BALL/DOCKING/COMMON/structurePreparer.h>
#include <BALL/FORMAT/genericMolFile.h>
#include <BALL/DATATYPE/string.h>
namespace BALL
{
class BALL_EXPORT Rescorer
{
public:
// assignment operator
Rescorer& operator = (const Rescorer& rescorer);
// runs a rescoring
static int runRescoring(CommandlineParser& par, bool simple_rescoring, bool train);
private:
static void processMultiMoleculeFile(ScoringFunction* scoring_function, StructurePreparer* sp, String par_file, Rescoring* rescoring, bool train, double min_dock_score, String dock_score_label, GenericMolFile* input, GenericMolFile* output, double output_score_threshold, bool ignore_top);
};
}
#endif // BALL_SCORING_COMMON_RESCORER_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::CommandlineParser
Definition commandlineParser.h:39
BALL::GenericMolFile
Definition genericMolFile.h:58
BALL::Rescorer
Definition rescorer.h:26
BALL::Rescorer::runRescoring
static int runRescoring(CommandlineParser &par, bool simple_rescoring, bool train)
BALL::Rescoring
Definition rescoring.h:18
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::String
Definition string.h:57
BALL::StructurePreparer
Definition structurePreparer.h:22
commandlineParser.h
common.h
genericMolFile.h
BALL
Definition constants.h:13
rescoring.h
scoringFunction.h
string.h
structurePreparer.h