RestrictToNeighborhoodOperation.hh

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/// @file   protocols/toolbox/task_operations/RestrictToNeighborhoodOperation.hh
/// @brief  TaskOperation class that finds a neighborhood and makes it mobile in the PackerTask
/// @author Steven Lewis smlewi@unc.edu

#ifndef INCLUDED_protocols_toolbox_task_operations_RestrictToNeighborhoodOperation_hh
#define INCLUDED_protocols_toolbox_task_operations_RestrictToNeighborhoodOperation_hh

// Unit Headers
#include <protocols/toolbox/task_operations/RestrictToNeighborhoodOperation.fwd.hh>
#include <protocols/toolbox/task_operations/RestrictOperationsBase.hh>

// Project Headers
#include <core/pose/Pose.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>

#include <protocols/toolbox/pose_metric_calculators/NeighborhoodByDistanceCalculator.fwd.hh>

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

// C++ Headers
#include <string>
#include <set>

#include <utility/vector1.hh>


namespace protocols {
namespace toolbox {
namespace task_operations {

///@details this class is a TaskOperation to prevent repacking of residues not near a neighborhood.  Internally it just user NeighborhoodByDistanceCalculator to do all the work.  You are allowed a "calculator name" interface to tell it which you-constructed calculator to use, or you can give it a set of residues and a desired distance cutoff to have it define the calculator itself.  (There is no need to use both interfaces).
class RestrictToNeighborhoodOperation : public RestrictOperationsBase
{
public:
  typedef RestrictOperationsBase parent;
  typedef std::set< core::Size > SizeSet;

  RestrictToNeighborhoodOperation();

  RestrictToNeighborhoodOperation( RestrictToNeighborhoodOperation const & rhs );

  RestrictToNeighborhoodOperation( std::set< core::Size > const & central_residues, core::Real const dist_cutoff );

  ///@brief uses option system default for dist_cutoff
  RestrictToNeighborhoodOperation( std::set< core::Size > const & central_residues );

  RestrictToNeighborhoodOperation( std::string const & calculator );

  virtual ~RestrictToNeighborhoodOperation();

  ///@brief assignment operator
  RestrictToNeighborhoodOperation & operator=( RestrictToNeighborhoodOperation const & rhs );

  virtual core::pack::task::operation::TaskOperationOP clone() const;

  virtual
  void
  apply( core::pose::Pose const &, core::pack::task::PackerTask & ) const;

  //getters
  ///@brief this nontrivially checks the underlying calculator
  SizeSet const & get_central_residues() const;
  ///@brief this nontrivially checks the underlying calculator
  core::Real get_distance_cutoff() const;
  ///@brief trivially returns underlying calculator string name
  std::string const & get_calculator_name() const { return calculator_name_; };
  ///@brief look up actual calculator object
  protocols::toolbox::pose_metric_calculators::NeighborhoodByDistanceCalculatorCOP get_calculator() const;

  //setters
  ///@brief reskin of normal make_calculator
  void set_neighborhood_parameters( SizeSet const & central_residues, core::Real dist_cutoff );

  ///@brief reskin of normal make_calculator
  void set_neighborhood_parameters( SizeSet const & central_residues );

  void set_calculator_by_name(std::string const & calculator_name) { calculator_name_ = calculator_name; };

private:
  ///@brief constructor helper function - makes the PoseMetricCalculator
  void make_calculator( std::set< core::Size > const & central_residues, core::Real dist_cutoff );

  ///@brief constructor helper function - makes the PoseMetricCalculator
  void make_calculator( std::set< core::Size > const & central_residues );

  ///@brief constructor helper function - names the PoseMetricCalculator
  void make_name( std::set< core::Size > const & central_residues );

  std::string calculator_name_;
};

} //namespace protocols
} //namespace toolbox
} //namespace task_operations

#endif // INCLUDED_protocols_toolbox_TaskOperations_RestrictToNeighborhoodOperation_HH