RestrictToInterfaceVectorOperation.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   protocols/toolbox/task_operations/RestrictToInterfaceVectorOperation.hh
/// @brief  TaskOperation class that finds an interface based on InterfaceVectorDefinition
/// and leaves it mobile in the PackerTask.  Serves mostly to wrap InterfaceVectorDefinition
/// into a TaskOperation. see src/core/pack/task/operation/util/interface_vector_calculate.hh
/// @author Ben Stranges (stranges@unc.edu)

#ifndef INCLUDED_protocols_toolbox_task_operations_RestrictToInterfaceVectorOperation_hh
#define INCLUDED_protocols_toolbox_task_operations_RestrictToInterfaceVectorOperation_hh

// Unit Headers
#include <protocols/toolbox/task_operations/RestrictToInterfaceVectorOperation.fwd.hh>
#include <protocols/toolbox/task_operations/InterfaceTaskOperation.hh>

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

#include <utility/vector1.hh>


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

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

namespace protocols {
namespace toolbox {
namespace task_operations {

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

  //empty contstructor for parser, uses jumps
  RestrictToInterfaceVectorOperation();

  RestrictToInterfaceVectorOperation( core::Size const lower_chain_id, core::Size const upper_chain_id );

  //full constructor
  RestrictToInterfaceVectorOperation( core::Size const lower_chain, core::Size const upper_chain,
                                      core::Real CB_dist_cutoff,
                                      core::Real nearby_atom_cutoff,
                                      core::Real vector_angle_cutoff,
                                      core::Real vector_dist_cutoff);

  //basic jump constructor
  RestrictToInterfaceVectorOperation( utility::vector1_int const movable_jumps );

  //full constructor for jumps
  RestrictToInterfaceVectorOperation( utility::vector1_int const movable_jumps ,
                                      core::Real CB_dist_cutoff,
                                      core::Real nearby_atom_cutoff,
                                      core::Real vector_angle_cutoff,
                                      core::Real vector_dist_cutoff);


  // //if you want to use chain characters this is probably the best way, define the calculator separately
  // RestrictToInterfaceVectorOperation( std::string const & calculator );

  virtual ~RestrictToInterfaceVectorOperation();

  virtual TaskOperationOP clone() const;

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

  //@brief, setters for the calculator.
  void upper_chain( core::Size upper_chain);
  void lower_chain( core::Size lower_chain);

  void upper_chain( utility::vector1<core::Size> upper_chain);
  void lower_chain( utility::vector1<core::Size> lower_chain);

  /// Commenting out to fix PyRosetta build  void jump_num( int jump_num);
  void CB_dist_cutoff( core::Real CB_dist_cutoff);
  void nearby_atom_cutoff(core::Real nearby_atom_cutoff);
  void vector_angle_cutoff(core::Real vector_angle_cutoff);
  void vector_dist_cutoff(core::Real vector_dist_cutoff);
  ///@brief parse_tag function for rosetta scripts
  void parse_tag( TagPtr tag );

    /*
    // Used to make the eventual inheritance frodm protocols::toolbox::task_operations::InterfaceTaskOperation easier.
    void
    setup_interface_chains_from_jumps( core::pose::Pose const & pose );
    */

private:

  ///@brief private data used to pass to the definition function
  //chain ids of the interface lower=chain1 upper=chain2 for most purposes.
  utility::vector1<core::Size> lower_chains_;
  utility::vector1<core::Size> upper_chains_;
  bool jump_active_; //is the jump deffinition being used

  //cutoffs for various restrictions
  core::Real CB_dist_cutoff_; //distance for big CB cutoffs
  core::Real nearby_atom_cutoff_; // used for finding atoms that are close
  core::Real vector_angle_cutoff_; // used for cutoff for res1 CB to res2 CB angle cutoff
  core::Real vector_dist_cutoff_; // used for distance between CBs for vector
  //char upper_chain_char_, lower_chain_char;
  //int jump_vector_; //what jump is the interface across
};

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

#endif // INCLUDED_protocols_toolbox_TaskOperations_RestrictToInterfaceVectorOperation_HH