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:

      // clone method
      BALL_CREATE(Rescorer)

      // default constructor
      Rescorer();

      // copy ctor
      Rescorer(const Rescorer& rescorer);

      // destructor
      virtual ~Rescorer();

      // 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