NeighborhoodByDistanceCalculator.hh

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//
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/// @file /src/protocols/toolbox/PoseMetricCalculators/NeighborhoodByDistanceCalculator.hh
/// @brief NeighborhoodByDistanceCalculator can determine all the neighbors of group of residues within a certain distance.
/// @author Steven Lewis

#ifndef INCLUDED_protocols_toolbox_pose_metric_calculators_NeighborhoodByDistanceCalculator_hh
#define INCLUDED_protocols_toolbox_pose_metric_calculators_NeighborhoodByDistanceCalculator_hh

//Unit headers
#include <core/pose/metrics/PoseMetricCalculatorBase.hh>
#include <protocols/toolbox/pose_metric_calculators/NeighborhoodByDistanceCalculator.fwd.hh>

//
#include <core/pose/Pose.fwd.hh>
#include <basic/MetricValue.fwd.hh>

//Utility headers
#include <core/types.hh>

// AUTO-REMOVED #include <basic/options/keys/pose_metrics.OptionKeys.gen.hh>

//C++ headers
#include <set>

#include <utility/vector1.hh>
#include <map>


namespace protocols{
namespace toolbox {
namespace pose_metric_calculators {

///@details this calculator determines the number and resids of residues within X angstroms of a group of given residues.  Its intended purpose is the backend for a TaskOperation that allows one to construct a PackerTask based on neighborhoods around a set of particular residues.  It can return its set of central residues, the total count of their neighbors as determined by the sub-calculators (inclusive of the central residues), and the identities of those neighbors.
class NeighborhoodByDistanceCalculator : public core::pose::metrics::StructureDependentCalculator {

public:
  typedef core::pose::metrics::StructureDependentCalculator parent;

  ///@brief ctor for positions, dist_cutoff will be initialized using default value from option system
  NeighborhoodByDistanceCalculator(std::set< core::Size > central_residues);

  ///@brief ctor for positions, with custom dist_cutoff supplied by user
  NeighborhoodByDistanceCalculator(std::set< core::Size > central_residues, core::Real dist_cutoff);

  ///@brief copy ctor
  NeighborhoodByDistanceCalculator( NeighborhoodByDistanceCalculator const & calculator );

  virtual core::pose::metrics::PoseMetricCalculatorOP clone() const;

  //accessors for constant/input data
  ///@brief return central residues set
  std::set< core::Size > const & central_residues() const { return central_residues_; }

  ///@brief return distance cutoff
  core::Real dist_cutoff() const { return dist_cutoff_; }

protected:
  virtual void lookup( std::string const & key, basic::MetricValueBase * valptr ) const;
  virtual std::string print( std::string const & key ) const;
  virtual void recompute( core::pose::Pose const & pose );

private:

  ///@brief whose neighbors are we finding?
  std::set< core::Size > central_residues_;
  ///@brief stores the input - how far away is a neighbor?
  core::Real const dist_cutoff_;
  ///@brief the number of neighbors, INCLUSIVE of central residues
  core::Size num_neighbors_;
  ///@brief the number of neighbors for each of the central residues
  std::map<core::Size, core::Size> num_neighbors_map_;
  ///@brief the set of neighbors, INCLUSIVE of central_residues
  std::set< core::Size > neighbors_;

};


} // namespace pose_metric_calculators
} // namespace toolbox
} // namespace protocols

#endif //INCLUDED_protocols_toolbox_PoseMetricCalculators_NeighborhoodByDistanceCalculator_HH