SetupNCSMover.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   SetupNCSMover.hh
/// @brief  Sets up NCS restraints
/// @author Frank DiMaio


#ifndef INCLUDED_protocols_simple_moves_symmetry_SetupNCSMover_hh
#define INCLUDED_protocols_simple_moves_symmetry_SetupNCSMover_hh

#include <protocols/simple_moves/symmetry/SetupNCSMover.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <core/pose/Pose.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_moves {
namespace symmetry {

///////////////////////////////////////////////////////////////////////////////

class SetupNCSMover : public protocols::moves::Mover {
public:
  // default constructor
  SetupNCSMover();

  // initialize using a single NCS pair
  SetupNCSMover( std::string src, std::string tgt );

  // one->many
  SetupNCSMover( std::string src, utility::vector1<std::string> tgt );

  // many->many
  SetupNCSMover( utility::vector1<std::string> src, utility::vector1<std::string> tgt );

  ~SetupNCSMover();

  // add an ncs group
  void add_group( std::string src, std::string tgt );
  void add_groupE( std::string src, std::string tgt );
  void add_groupD( std::string src, std::string tgt );


  void set_defaults();

  // clear all groups
  // Undefined, commenting out to fix PyRosetta build   void clear();

  moves::MoverOP clone() const { return( protocols::moves::MoverOP( new SetupNCSMover( *this ) ) ); }

  virtual void apply( core::pose::Pose & pose );

  virtual void parse_my_tag(
      utility::tag::TagPtr const tag,
      moves::DataMap &data,
      filters::Filters_map const &filters,
      moves::Movers_map const &movers,
      core::pose::Pose const & pose );

  virtual std::string get_name() const;

  // getters/setters
  void set_bb( bool bb_in ) { bb_ = bb_in; }
  bool bb( ) { return bb_; }
  void set_chi( bool chi_in ) { chi_ = chi_in; }
  bool chi( ) { return chi_; }
  void set_symmetric_sequence( bool symmetric_sequence_in ) { symmetric_sequence_ = symmetric_sequence_in; } //to symmetrize sequence
  bool symmetric_sequence( ) { return symmetric_sequence_; }
  bool distance_pair( ) { return distance_pair_; }

  void set_limit( core::Real limit_in) { limit_ = limit_in; }
  core::Real limit( ) { return limit_; }
  void set_weight( core::Real wt_in) { wt_ = wt_in; }
  core::Real weight( ) { return wt_; }

  void set_sd( core::Real sd_in) { sd_ = sd_in; } 
  core::Real sd( ) { return sd_; } 

private:
  utility::vector1< std::string > src_;
  utility::vector1< std::string > tgt_;
  utility::vector1< std::string > srcE_;
  utility::vector1< std::string > tgtE_;
  utility::vector1< std::string > srcD_;
  utility::vector1< std::string > tgtD_;

  bool bb_, chi_, symmetric_sequence_, distance_pair_; 

  core::Real limit_, wt_, wtD_, sd_; 
};

} // symmetry
} // moves
} // rosetta
#endif