AtomicContactFilter.hh

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// vi: set ts=2 sw=2 noet:
//
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/// @file devel/protein_interface_design/filters/DisulfideFilter.hh
/// @brief Filters for interfaces which could form a disulfide bond between
/// docking partners.
/// @author Sarel Fleishman (sarelf@uw.edu)

#ifndef INCLUDED_protocols_simple_filters_AtomicContactFilter_hh
#define INCLUDED_protocols_simple_filters_AtomicContactFilter_hh


// Project Headers
#include <protocols/filters/Filter.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/moves/ResId.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_filters {

/// @brief detects atomic (<4Ang) contacts between any two atoms of two residues
class AtomicContactFilter : public protocols::filters::Filter, public protocols::moves::ResId
{
private:
  typedef protocols::filters::Filter parent;
public:
  /// @brief default ctor
  AtomicContactFilter();
  AtomicContactFilter( core::Size const res1, core::Size const res2, core::Real const distance=4.0, bool const sidechain=1, bool const backbone=0, bool const protons=0 );
  virtual bool apply( core::pose::Pose const & pose ) const;
  core::Real compute( core::pose::Pose const & pose ) const;
  virtual void report( std::ostream & out, core::pose::Pose const & pose ) const;
  virtual core::Real report_sm( core::pose::Pose const & pose ) const;
  virtual filters::FilterOP clone() const {
    return new AtomicContactFilter( *this );
  }
  virtual filters::FilterOP fresh_instance() const{
    return new AtomicContactFilter();
  }

  virtual ~AtomicContactFilter(){};
  void parse_my_tag( utility::tag::TagPtr const tag,
    protocols::moves::DataMap &,
    protocols::filters::Filters_map const &,
    protocols::moves::Movers_map const &,
    core::pose::Pose const & );
private:
  core::Size residue1_;/*, residue2_ residue2 is managed by the ResId baseclass*/
  utility::vector1< core::Size > range1_;
  core::Real distance_;
  bool sidechain_, backbone_, protons_;
};

} // filters
} // protocols

#endif