InverseRotamersRCG.hh

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// 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.
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/// @file   protocols/forge/constraints/InverseRotamersRCG.hh
///
/// @brief
/// @author Florian Richter, floric@u.washington.edu, april 2010




#ifndef INCLUDED_protocols_forge_constraints_InverseRotamersRCG_hh
#define INCLUDED_protocols_forge_constraints_InverseRotamersRCG_hh

//unit headers
#include <protocols/forge/constraints/InverseRotamersRCG.fwd.hh>

//package headers
#include <protocols/forge/remodel/RemodelConstraintGenerator.hh>
#include <protocols/forge/build/Interval.fwd.hh>

//project headers
#include <core/conformation/Residue.fwd.hh>
#include <core/scoring/constraints/Func.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/moves/DataMap.fwd.hh>

// C++headers
#include <list>

#include <utility/vector1.hh>


namespace protocols{
namespace forge{
namespace constraints{



/// @brief a RemodelConstraintGenerator that creates AmbiguousConstraints for all positions
/// in a remodeled region towards a list of inverse rotamers. For every remodel position/inverse rotamer
/// pair, there will be one MultiConstraint consisting of three CoordinateConstraints. the three
/// coordinate constraints will be between:
/// 1) remodel res N  - invrot N coords
/// 2) remodel res Ca - invrot Ca coords
/// 3) remodel res Cb - invrot Cb coords
/// All of these MultiConstraints are combined to form one AmbiguousConstraint.
/// In effect, this RCG should bias the remodel trajectory such that
/// one remodel residue backbone overlays with one inverse rotamer backbone
class InverseRotamersRCG : public remodel::RemodelConstraintGenerator
{

public:
  // constructors and virtual functions
  InverseRotamersRCG();

  /// @brief copy constructor
  InverseRotamersRCG( InverseRotamersRCG const & rval );

  /// @brief value constructor which initializes and then calls init()
  InverseRotamersRCG(
    core::Size const lstart,
    core::Size const lstop,
    std::list< core::conformation::ResidueCOP > const & inverse_rotamers
  );

  ~InverseRotamersRCG();

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

  virtual std::string
  get_name() const;

  virtual protocols::moves::MoverOP
  fresh_instance() const;

  virtual protocols::moves::MoverOP
  clone() const;

  virtual
  void
  generate_remodel_constraints(
    core::pose::Pose const & pose );

public:
  // public member functions
  void
  set_constraint_func(
    core::scoring::constraints::FuncOP constraint_func );

  void
  clear_inverse_rotamers();

  using remodel::RemodelConstraintGenerator::init;

  /// @brief initialize with given lstart, lstop, and inverse rotamer residue list
  void init( core::Size const lstart,
             core::Size const lstop,
             std::list< core::conformation::ResidueCOP > const & inverse_rotamers );

private:
  utility::vector1< forge::build::Interval > intervals_;

  std::list< core::conformation::ResidueCOP > inverse_rotamers_;

  core::scoring::constraints::FuncOP constraint_func_;
  core::Real func_sd_;
}; //class InverseRotamersRCG


} //namespace remodel
} //namespace forge
} //namespace protocols




#endif // INCLUDED_protocols_forge_remodel_InverseRotamersRCG_HH