SheetConstraintsRCG.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file protocols/forge/constraints/SheetConstraintsRCG.hh
///
/// @brief
/// @author Nobuyasu Koga( nobuyasu@uw.edu ) , October 2009
/// @modified Tom Linsky (tlinsky@uw.edu), Nov 2012


#ifndef INCLUDED_protocols_fldsgn_SheetConstraintsRCG_hh
#define INCLUDED_protocols_fldsgn_SheetConstraintsRCG_hh

// Unit Header
#include <protocols/fldsgn/SheetConstraintsRCG.fwd.hh>

// Package Header
#include <protocols/forge/remodel/RemodelConstraintGenerator.hh>

// Proeject Header
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/jd2/parser/BluePrint.fwd.hh>

// AUTO-REMOVED #include <string>

#include <utility/vector1.hh>


namespace protocols{
namespace fldsgn{

class SheetConstraintsRCG : public protocols::forge::remodel::RemodelConstraintGenerator {
public:

  typedef core::Size Size;
  typedef core::Real Real;
  typedef core::pose::Pose Pose;
  typedef protocols::jd2::parser::BluePrintOP BluePrintOP;


public:
  SheetConstraintsRCG();

  SheetConstraintsRCG( SheetConstraintsRCG const & rval );

  SheetConstraintsRCG( BluePrintOP const & blue );

  SheetConstraintsRCG( BluePrintOP const & blue, Real const coef );

  SheetConstraintsRCG( BluePrintOP const & blue, Real const coef, Real const dist );

  virtual ~SheetConstraintsRCG();

  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( Pose const & pose );

  /// @brief sets teh blueprint file used for determining proper sheet pairing
  /// This function will create the blueprint object for you from the file and use it
  void set_blueprint( std::string const & blueprint_file );

  /// @brief sets the blueprint object used for determining proper sheet pairing
  void set_blueprint( BluePrintOP const & blue );

  /// @brief set the weight of the sheet constraints
  void set_weight( Real const coef );

  /// @brief set the maximum Ca-Ca distance between paired residues
  void set_distance( Real const dist );

  /// @brief set the flat-bottom tolerance for the backbone angle between strands for each pair
  /// This is N1-C1-C2 and N2-C2-C1 for parallel sheets, and N1-C1-N2/N2-C2-N1 for antiparallel.
  void set_angle_tolerance( Real const angle_tolerance );

  /// @brief set the flat-bottom tolerance for the Cb1-Ca1-Ca2-Cb2 dihedral angle (0 = optimal)
  void set_cacb_dihedral_tolerance( Real const dihedral_tolerance );

  /// @brief set the flat-bottom tolerance for the backbone dihedrals (0=optimal)
  /// Dihedral 1 = O1-N1-C1-C2, Dihedral 2 = O2-N2-C2-C1
  void set_bb_dihedral_tolerance( Real const dihedral_tolerance );

  /// @brief sets whether we should constrain distance only, and not generate dihedral and angle constraints
  void set_constrain_dist_only( bool const constrain_dist_only );
private:

  Real weight_;
  Real dist_;
  Real angle_tolerance_;
  Real cacb_dihedral_tolerance_;
  Real bb_dihedral_tolerance_;
  bool constrain_dist_only_;
  BluePrintOP blueprint_;
}; //class SheetConstraintsRCG


} //namespace fldsgn
} //namespace protocols




#endif // INCLUDED_protocols_fldsgn_SheetConstraintsRCG_HH