StructureDependentPeakCalibrator.hh

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// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file PeakCalibratorList.hh
/// @author Oliver Lange

#ifndef INCLUDED_protocols_noesy_assign_StructureDependentPeakCalibrator_hh
#define INCLUDED_protocols_noesy_assign_StructureDependentPeakCalibrator_hh


// Unit Header
#include <protocols/noesy_assign/PeakCalibrator.hh>


// Package Headers
#include <protocols/noesy_assign/CrossPeak.hh>
#include <protocols/noesy_assign/CrossPeakList.fwd.hh>

// Project Headers
#include <core/types.hh>
#include <core/id/NamedAtomID.fwd.hh>
#include <core/scoring/constraints/Constraint.hh>
#include <core/pose/Pose.hh>

// Utility headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.hh>

//// C++ headers
//#include <map>
//#include <bitset>

namespace protocols {
namespace noesy_assign {

class StructureDependentPeakCalibrator : public PeakCalibrator {
public:
  typedef utility::vector1< core::pose::PoseOP > PoseVector;

  StructureDependentPeakCalibrator( PoseVector const& structures, core::Real dcalibrate )
    :    PeakCalibrator( -1 /*reverse sign*/ ),
   structures_( structures ),
   dcalibrate_( dcalibrate )
  {}

  virtual PeakCalibratorOP fresh_instance() {
    return new StructureDependentPeakCalibrator( structures_, dcalibrate_ );
  }


  //  virtual void reset_statistics();
  //  virtual bool interpolate_on_statistics();
  virtual void collect_upperbound_statistics( core::Size /*peak*/, TypeCumulator const& /*types*/ );
  virtual void init_calibrator(); //to create constraints for example
  void generate_constraints();

  // this is a service that has nothing to do with calibration,
  // however, after calibration we have all the  constraints already generated, that are necessary to do this task
  void eliminate_violated_constraints();

private:
  //  core::Real accumulated_viol_percentage_[ MAX_TYPE ];
  //  core::Size accumulated_count_[ MAX_TYPE ];
  PoseVector structures_;
  utility::vector1< core::scoring::constraints::ConstraintOP > constraints_;
  core::Real dcalibrate_;
};





}
}

#endif