ScoreCutoffFilter.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file src/protocols/simple_filters/ScoreCutoffFilter.hh
/// @brief header file for ScoreCutoffFitler class.
/// @detailed
/// @author Florian Richter floric@u.washington.edu


#ifndef INCLUDED_protocols_simple_filters_ScoreCutoffFilter_hh
#define INCLUDED_protocols_simple_filters_ScoreCutoffFilter_hh

// Unit Headers
#include <protocols/simple_filters/ScoreCutoffFilter.fwd.hh>
#include <protocols/filters/Filter.hh>

// Project Headers
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <basic/options/option.hh>
// AUTO-REMOVED #include <basic/options/keys/OptionKeys.hh>
#include <core/scoring/ScoreType.hh>


#include <utility/vector1.hh>


// ObjexxFCL Headers

// Utility headers

//// C++ headers

namespace protocols {
namespace simple_filters {


class ScoreCutoffFilter : public protocols::filters::Filter {

public:
  typedef protocols::filters::Filter parent;

public:
  /// c-tor and
  ScoreCutoffFilter();

  ScoreCutoffFilter( core::Real cutoff_in );

  filters::FilterOP clone() const {
    return new ScoreCutoffFilter( *this ); }

  filters::FilterOP fresh_instance() const {
    return new ScoreCutoffFilter(); }

  virtual void report( std::ostream & ostr, core::pose::Pose const & pose ) const;

  void parse_my_tag( utility::tag::TagPtr const tag, protocols::moves::DataMap &, filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &  );


  /// @brief Returns true if the given pose passes the filter, false otherwise.
  /// In this case, the test is the result of the following comparison:
  /// sc <= cutoff
  /// Where cutoff is the cutoff set for this filter, and sc is the value of the
  /// ScoreType from the Pose Energies object.
  virtual
  bool apply( core::pose::Pose const & pose ) const;

  void set_cutoff( core::Real cutoff_in ){
    cutoff_ = cutoff_in;
  }

  void set_cutoff( core::pose::Pose const & pose ) {
    cutoff_ = get_score( pose ); }

  core::Real cutoff() const {
    return cutoff_;
  }

  void add_score_type( core::scoring::ScoreType scotype );

  void set_score_type( core::scoring::ScoreType scotype );

  void set_positions( utility::vector1< core::Size > const & positions ){
    positions_ = positions;
  }

  void set_unweighted( bool init ){ unweighted_ = init; }

  core::Real get_score( core::pose::Pose const & pose ) const;


  virtual std::string name() const {
    return "ScoreCutoffFilter";
  }

  void
  output_residue_pair_energies( std::ostream & ostr, core::pose::Pose const & pose ) const;

private:

  core::Real cutoff_;
  bool report_residue_pair_energies_;

  utility::vector1< core::scoring::ScoreType > score_types_;

  utility::vector1< core::Size > positions_;

  bool total_score_;
  bool unweighted_; // option to NOT use scorefunction weights when accumulating score

};

} // filters
} // protocols

#endif