RestrictIdentitiesAtAlignedPositions.hh

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//
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/// @file   protocols/toolbox/task_operations/RestrictIdentitiesAtAlignedPositionsOperation.hh
/// @brief  TaskOperation class that restricts the identities at positions aligned with those of another pdb with the positions observed in that pdb
/// @author Sarel Fleishman

#ifndef INCLUDED_protocols_toolbox_task_operations_RestrictIdentitiesAtAlignedPositions_hh
#define INCLUDED_protocols_toolbox_task_operations_RestrictIdentitiesAtAlignedPositions_hh

// Unit Headers
#include <protocols/toolbox/task_operations/RestrictIdentitiesAtAlignedPositions.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 <utility/tag/Tag.fwd.hh>
#include <core/pose/Pose.fwd.hh>

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

// C++ Headers
#include <utility/vector1.hh>


namespace protocols {
namespace toolbox {
namespace task_operations {

///@details this class is a TaskOperation to prevent repacking of residues not near an interface.
class RestrictIdentitiesAtAlignedPositionsOperation : public RestrictOperationsBase
{
public:
  typedef RestrictOperationsBase parent;

  RestrictIdentitiesAtAlignedPositionsOperation();

  virtual ~RestrictIdentitiesAtAlignedPositionsOperation();

  virtual TaskOperationOP clone() const;

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

  virtual void parse_tag( TagPtr );

  utility::vector1< core::Size > res_ids() const{ return res_ids_; }
  void res_ids( utility::vector1< core::Size > const s ){ res_ids_ = s; }
  void source_pose( std::string const s );
  void chain( core::Size const c ){ chain_ = c; }
  core::Size chain() const{ return chain_; }
  void design_only_target_residues( bool const b ){ design_only_target_residues_ = b; }
  bool design_only_target_residues() const{ return design_only_target_residues_; }
  bool prevent_repacking() const{ return prevent_repacking_; }
  void prevent_repacking( bool const b ){ prevent_repacking_ = b; }
  void keep_aas( std::string const s ){ keep_aas_ = s; }
  std::string keep_aas() const{ return keep_aas_; }
  void restrict_identities( bool const b ){ restrict_identities_ = b; }
  bool restrict_identities() const { return restrict_identities_; }
private:
  core::pose::PoseOP source_pose_;
  utility::vector1< core::Size > res_ids_; // start and end will be parsed at apply time to determine the relevant residue numbers
  core::Size chain_; //dflt 1; chain on which to search for aligned residues
  bool design_only_target_residues_; //dflt false; if true, designs only the target residues to the identities seen in the source_pose and repacks a 6A shell around. If false, sets the target residues to design, and does not change the packer tasks for other residues
  bool prevent_repacking_; //dflt 0; if the identity of the aligned and target residue is the same, should we prevent repacking?
  std::string keep_aas_;//dflt "ACDEFGHIKLMNPQRSTVWY"
  bool restrict_identities_; //dflt false; set to true, then keep_aas_ above takes effect
};

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

#endif // INCLUDED_protocols_toolbox_TaskOperations_RestrictIdentitiesAtAlignedPositionsOperation_HH