InterfaceBindingEnergyDensityFilter.hh

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//
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/// @file   protocols/simple_filters/InterfaceBindingEnergyDensityFilter.hh
/// @brief  Filter class for looking at the dGbind/dSASA ratio
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_protocols_simple_filters_InterfaceBindingEnergyDensityFilter_hh
#define INCLUDED_protocols_simple_filters_InterfaceBindingEnergyDensityFilter_hh

// Unit headers
#include <protocols/simple_filters/InterfaceBindingEnergyDensityFilter.fwd.hh>

// Package headers
#include <protocols/filters/Filter.hh>
#include <protocols/simple_filters/InterfaceSasaFilter.fwd.hh>
#include <protocols/simple_filters/DdgFilter.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>

// Project headers
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreType.hh>

// Utility headers
#include <utility/tag/Tag.fwd.hh>

namespace protocols {
namespace simple_filters {

class InterfaceBindingEnergyDensityFilter : public filters::Filter
{
public:
  InterfaceBindingEnergyDensityFilter();
  InterfaceBindingEnergyDensityFilter(
    InterfaceSasaFilterOP sasa_filter,
    DdgFilterOP ddG_filter,
    core::Real threshold
  );

  virtual ~InterfaceBindingEnergyDensityFilter();

  void set_interface_sasa_filter( InterfaceSasaFilterOP sasa_filter );
  void set_ddG_filter( DdgFilterOP ddG_filter );
  void set_upper_threshold( core::Real threshold );

  bool apply( core::pose::Pose const & pose ) const;
  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;
  filters::FilterOP clone() const;
  filters::FilterOP fresh_instance() 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 &
  );

private:
  InterfaceSasaFilterOP sasa_filter_;
  DdgFilterOP ddG_filter_;

  core::Real upper_threshold_;
};
  
}
}

#endif