FragQualCalculator.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (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
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/// @file ./src/protocols/toolbox/PoseMetricCalculator/FragQualCalculator.hh
/// @brief header file for FragQualCalculator class.
/// Roughly, fragment quality is number of fragments which are close to a pose in rmsd
/// @detailed
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )


#ifndef INCLUDED_protocols_toolbox_pose_metric_calculators_FragQualCalculator_hh
#define INCLUDED_protocols_toolbox_pose_metric_calculators_FragQualCalculator_hh

#include <core/pose/metrics/PoseMetricCalculatorBase.hh>
#include <basic/MetricValue.fwd.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/fragment/FragSet.fwd.hh>

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

//// C++ headers
// Parser headers
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <utility/tag/Tag.fwd.hh>

namespace protocols {
namespace toolbox {
namespace pose_metric_calculators {

class FragQualCalculator : public core::pose::metrics::StructureDependentCalculator {
public:


  typedef core::pose::metrics::StructureDependentCalculator Super;
  typedef std::string String;
  typedef core::Size Size;
  typedef core::Real Real;
  typedef core::pose::Pose Pose;
  typedef core::pose::metrics::PoseMetricCalculatorOP PoseMetricCalculatorOP;
  typedef basic::MetricValueBase MetricValueBase;
  typedef core::fragment::FragSet FragSet;
  typedef core::fragment::FragSetOP FragSetOP;

  typedef utility::tag::TagPtr TagPtr;
  typedef protocols::filters::Filters_map Filters_map;
  typedef protocols::moves::DataMap DataMap;
  typedef protocols::moves::Movers_map Movers_map;


public:// constructor/destructor


  /// @brief default constructor
  FragQualCalculator();

  /// @brief default constructor
  FragQualCalculator( FragSetOP const & frag, Real const rmsd=1.0, Real const ratio=30.0 );

  /// @brief copy constructor
  FragQualCalculator( FragQualCalculator const & rval );

  /// @brief destructor
  virtual ~FragQualCalculator();


public:// virtual constructor


  /// @brief make clone
  PoseMetricCalculatorOP clone() const { return new FragQualCalculator( *this ); }


public:// mutator


  /// @brief set fragments
  void set_fragset( FragSetOP const & frags );

  /// @brief rmsd cutoff of good fragments
  void rmsd_cutoff( Real const & val );

  /// @brief
  void ratio_cutoff( Real const & val );

  /// @brief
  void set_region( Size const val1, Size const val2 );

  /// @brief
  void begin( Size const begin ) { begin_ = begin; }

  /// @brief
  void end( Size const end ) { end_ = end; }


public:


  void parse_my_tag( TagPtr const tag,
                     DataMap & data,
                     Filters_map const &,
                     Movers_map const &,
                     Pose const & pose );


protected:


  virtual void lookup( String const & key, MetricValueBase * valptr ) const;
  virtual std::string print( String const & key ) const;
  virtual void recompute( Pose const & this_pose );


private:

  /// @brief
  Real rmsd_cutoff_goodfrag_;

  /// @brief
  Real ratio_cutoff_goodfrag_;

  /// @brief
  Real total_goodfrags_;
  /// @brief
  Real coverage_;

  /// @brief
  utility::vector1< Size > goodfrags_;

  /// @brief
  FragSetOP frag_;

  /// @brief
  Size begin_;

  /// @brief
  Size end_;

  /// @brief
  bool verbose_;


}; //FragQualCalculator


} // ns PoseMetricCalculators
} // ns toolbox
} // ns protocols

#endif