CoordinateCst.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file protocols/seeded_abinitio/CoordinateCst.hh
/// @brief 
/// @author Eva-Maria Strauch (evas01@u.washington.edu)

#ifndef INCLUDED_protocols_seeded_abinitio_CoordinateCst_hh
#define INCLUDED_protocols_seeded_abinitio_CoordinateCst_hh

#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <utility/vector1.hh>

namespace protocols {
namespace seeded_abinitio {

class CoordinateCst : public protocols::moves::Mover
{
public:
  typedef core::pose::Pose Pose;
        
public:
  CoordinateCst();
              
  void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;
  virtual protocols::moves::MoverOP clone() const;
  virtual protocols::moves::MoverOP fresh_instance() const;

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

  virtual ~CoordinateCst();

private:
  /// stedev for the constraint function
  core::Real stddev_;
  /// residue number to which the coordinate constraints are anchored to
  /// stored as string, parsed at runtime
  std::string anchor_res_;        
  /// whether to use the jump to determine the anchor residue
  bool use_jumps_;
  /// vector with list of residues numbers that will getcoordinate constraints.
  /// they are parsed during runtime to be compatible with pose length changes
  std::string unparsed_residue_;
  ///container for spans of residues that will get coordinate constraints
  utility::vector1 < std::pair < std::string, std::string > >  span_vector_;
  ///which jump atom pair to choose when the anchor residue should be part of the jump atoms
  core::Size jump_;

  /// which atom on the anchor residue to place the constraint onto
  std::string anchor_atom_id_;

  ///which atom id on the moving residue to place the constraint onto
  std::string atom_id_;

};
} //seeded_abinitio
} // protocols

#endif