DunbrackConstraint.hh

Go to the documentation of this file.

// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// 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.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/pack/dunbrack/DunbrackConstraint.hh
/// @author James Thompson

#ifndef INCLUDED_core_pack_dunbrack_DunbrackConstraint_hh
#define INCLUDED_core_pack_dunbrack_DunbrackConstraint_hh

#include <core/pack/dunbrack/DunbrackConstraint.fwd.hh>
#include <core/scoring/constraints/Constraint.hh>

// AUTO-REMOVED #include <utility/vector1.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Conformation.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace dunbrack {

class DunbrackConstraint : public scoring::constraints::Constraint {
public:
  DunbrackConstraint();

  virtual ~DunbrackConstraint();

  virtual std::string type() const;

  virtual
  scoring::constraints::ConstraintOP
  clone() const;

  virtual
  Size
  natoms() const;

  virtual
  AtomID const &
  atom( Size const index ) const;

  virtual void score(
    scoring::constraints::XYZ_Func const & xyz_func,
    scoring::EnergyMap const & weights,
    scoring::EnergyMap & emap
  ) const;

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

  /// @brief This gets used to compare one constraint to
  /// another, so it should uniquely reflect all the
  /// parameters.
  virtual void show( std::ostream & out ) const;

  virtual void read_def(
    std::istream & in,
    pose::Pose const & pose,
    scoring::constraints::FuncFactory const & func_factory
  );

private:
  core::Real bonus_;
  core::Size seqpos_;
  core::Size rot_vec_pos_; // position in RotVector
  core::Size rot_bin_;     // desired bin at this position
  utility::vector1< AtomID > atom_ids_;
}; // DunbrackConstraint

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

#endif // INCLUDED_core_pack_dunbrack_DunbrackConstraint_HH