ResidueIEFilter.hh

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//
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/// @file protocols/simple_filters/ResidueIEFilter.hh
/// @brief definition of filter class ResidueIEFilter.
/// @author Sagar Khare (khares@u.washington.edu)

#ifndef INCLUDED_protocols_simple_filters_ResidueIEFilter_hh
#define INCLUDED_protocols_simple_filters_ResidueIEFilter_hh

#include <protocols/simple_filters/ResidueIEFilter.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>
#include <utility/vector1.hh>

namespace protocols {
namespace simple_filters {

class ResidueIEFilter : public filters::Filter
{
public:
  ResidueIEFilter() : filters::Filter( "ResidueIE" ) {}

  ResidueIEFilter( utility::vector1<core::Size> const resnums, std::string const restype, core::scoring::ScoreFunctionCOP scorefxn,
     core::scoring::ScoreType const score_type, core::Real const threshold,
     bool const whole_pose = false, bool const whole_interface = false, core::Size const rb_jump = 1,
     core::Real const interface_distance_cutoff =  8.0 , core::Real max_penalty = 0.0, core::Real penalty_factor = 1.0 );

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

  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 ~ResidueIEFilter();
  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 & );
  utility::vector1<core::Size> resnums() const;
  core::scoring::ScoreFunctionOP scorefxn() const;
  core::scoring::ScoreType score_type() const;
  core::Real threshold() const;
  void resnums( utility::vector1<core::Size> const & rn );
  void scorefxn( core::scoring::ScoreFunctionOP scorefxn );
  void score_type( core::scoring::ScoreType score_type );
  void threshold( core::Real const th );
private:
  mutable utility::vector1<core::Size> resnums_; 
  std::string restype_;
  core::scoring::ScoreFunctionOP scorefxn_; 
  core::scoring::ScoreType score_type_;
  core::Real threshold_;
  bool whole_pose_;
  bool whole_interface_;
  core::Size rb_jump_;
  core::Real interface_distance_cutoff_;
  core::Real max_penalty_;
  core::Real penalty_factor_;
  bool use_resE_;

};

}
}

#endif