ResidueTypeLinkingConstraint.hh

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// vi: set ts=2 noet:
//
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/// @file   core/scoring/constraints/ResidueConstraint.hh
///
/// @brief implements favor_native_residue constraints, assigning an energy bonus
/// to a residue if it matches the identity within the constraint object
/// @author Sarel Fleishman


#ifndef INCLUDED_core_scoring_constraints_ResidueTypeLinkingConstraint_hh
#define INCLUDED_core_scoring_constraints_ResidueTypeLinkingConstraint_hh

#include <core/scoring/constraints/ResidueTypeLinkingConstraint.fwd.hh>
#include <core/scoring/constraints/Constraint.hh>

#include <core/conformation/Conformation.fwd.hh>
#include <core/id/AtomID.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace constraints {

///@brief This class favors a particular residue identity at a particular position by reducing its res_type energy.
class ResidueTypeLinkingConstraint : public Constraint
{
public:
  typedef core::Real Real;
public:
  ResidueTypeLinkingConstraint();

  ResidueTypeLinkingConstraint(
    pose::Pose const & pose,
    Size seqpos1,
    Size seqpos2,
    Real bonus
  );


  ResidueTypeLinkingConstraint(
    pose::Pose const & pose,
    Size seqpos1,
    Size seqpos2,
    std::string AA1name,
    std::string AA2name,
    Real bonus
  );
/*
  ResidueTypeLinkingConstraint(
    Size seqpos1,
    Size seqpos2,
    std::string aa_in,
    std::string name3_in,
    core::Real bonus_in,
    utility::vector1< AtomID > const & atoms_in
  );
*/
  virtual ~ResidueTypeLinkingConstraint();

  virtual
  Size
  natoms() const { return 0; }

  virtual
  AtomID const &
  atom( Size const ) const {
    utility_exit_with_message("ResidueTypeLinkingConstraint is not atom-based!.");
    return core::id::BOGUS_ATOM_ID;  // required for compilation on Windows
  }

  virtual
  utility::vector1< core::Size >
  residues() const;

  void
  show( std::ostream & out ) const;
/*
  virtual
  ConstraintOP
  remap_resid( core::id::SequenceMapping const &seqmap ) const;
*/

  /// @brief possibility to compare constraint according to data
  /// and not just pointers
  bool operator == ( Constraint const & other ) const;
/*
  virtual ConstraintOP remapped_clone(
    pose::Pose const & src,
    pose::Pose const & dest,
    id::SequenceMappingCOP map = NULL
  ) const;
*/
  virtual
  void
  score( XYZ_Func const & xyz_func, EnergyMap const & weights, EnergyMap & emap ) const;

  virtual
  void
  fill_f1_f2(
    AtomID const & atom,
    XYZ_Func const & xyz,
    Vector & F1,
    Vector & F2,
    EnergyMap const & weights
  ) const;

  virtual ConstraintOP
  clone() const;
private:
  Size seqpos1_;
  Size seqpos2_;
  std::string AA1name;
  std::string AA2name;
  std::string rsd1_type_name3_;
  std::string rsd2_type_name3_;
  core::Real bonus_;
}; // RotamerConstraint


} // namespace constraints
} // namespace scoring
} // namespace core

#endif // INCLUDED_core_scoring_constraints_ResidueTypeLinkingConstraint_HH