AtomicDistanceFilter.hh

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// vi: set ts=2 sw=2 noet:
//
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/// @file protocols/simple_filters/AtomicDistanceFilter.hh
/// @brief Filter for looking at specific atom distances
/// @author Rocco Moretti (rmoretti@uw.edu)

#ifndef INCLUDED_protocols_simple_filters_AtomicDistanceFilter_hh
#define INCLUDED_protocols_simple_filters_AtomicDistanceFilter_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>
// AUTO-REMOVED #include <protocols/moves/ResId.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_filters {

/// @brief detects atomic contacts between two atoms of two residues
class AtomicDistanceFilter : public protocols::filters::Filter
{
private:
  typedef protocols::filters::Filter parent;
public:
  /// @brief default ctor
  AtomicDistanceFilter();
  AtomicDistanceFilter( core::Size const res1, core::Size const res2, std::string atom_desig1="CB", std::string atom_desig2="CB", bool as_type1=false, bool as_type2=false, core::Real const distance=4.0);
  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 AtomicDistanceFilter( *this );
  }
  virtual filters::FilterOP fresh_instance() const{
    return new AtomicDistanceFilter();
  }

  virtual ~AtomicDistanceFilter(){};
  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_;
  std::string atomdesg1_, atomdesg2_;
  bool astype1_, astype2_; // if desg should be interpreted as an atomtype
  core::Real distance_;
};

} // filters
} // protocols

#endif