EnergyPerResidueFilter.hh

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// vi: set ts=2 noet:
//
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/// @file protocols/simple_filters/EnergyPerResidueFilter.hh
/// @brief definition of filter class EnergyPerResidueFilter.
/// @author Sarel Fleishman (sarelf@u.washington.edu), Jacob Corn (jecorn@u.washington.edu)

#ifndef INCLUDED_protocols_simple_filters_EnergyPerResidueFilter_hh
#define INCLUDED_protocols_simple_filters_EnergyPerResidueFilter_hh

#include <protocols/simple_filters/EnergyPerResidueFilter.fwd.hh>
#include <protocols/filters/Filter.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/ScoreFunction.hh>

namespace protocols {
namespace simple_filters {

class EnergyPerResidueFilter : public filters::Filter
{
public:
  EnergyPerResidueFilter() : filters::Filter( "EnergyPerResidue" ) {}

  EnergyPerResidueFilter( core::Size const resnum, core::scoring::ScoreFunctionCOP scorefxn,
     core::scoring::ScoreType const score_type, core::Real const threshold,
     bool const whole_interface = false, core::Size const rb_jump = 1,
     core::Real const interface_distance_cutoff =  8.0 , bool const bb_bb = false );

  EnergyPerResidueFilter( EnergyPerResidueFilter const &init );
  bool apply( core::pose::Pose const & pose ) const;
  filters::FilterOP clone() const {
    return new EnergyPerResidueFilter( *this );
  }
  filters::FilterOP fresh_instance() const{
    return new EnergyPerResidueFilter();
  }

  void report( std::ostream & out, core::pose::Pose const & pose ) const;
  core::Real report_sm( core::pose::Pose const & pose ) const;
  core::Real compute( core::pose::Pose const & pose ) const;
  virtual ~EnergyPerResidueFilter();
  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 & );
  core::Size resnum() const;
  core::scoring::ScoreFunctionOP scorefxn() const;
  core::scoring::ScoreType score_type() const;
  core::Real threshold() const;
  bool bb_bb() const;
  void resnum( core::Size const rn );
  void scorefxn( core::scoring::ScoreFunctionOP scorefxn );
  void score_type( core::scoring::ScoreType score_type );
  void threshold( core::Real const th );
  void bb_bb( bool const b_b );
private:
  core::Size resnum_;
  core::scoring::ScoreFunctionOP scorefxn_; //?
  core::scoring::ScoreType score_type_;
  core::Real threshold_;
  bool whole_interface_;
  core::Size rb_jump_;
  core::Real interface_distance_cutoff_;
  bool bb_bb_;

};

}
}

#endif