SymAtomTreeMultifunc.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   core/optimization/AtomTreeMultifunc.hh
/// @brief  Atom tree multifunction class for symmetrical minimization
/// @author Ingemar Andre

#ifndef INCLUDED_core_optimization_symmetry_SymAtomTreeMultifunc_hh
#define INCLUDED_core_optimization_symmetry_SymAtomTreeMultifunc_hh

// Package headers
#include <core/optimization/types.hh>
#include <core/optimization/Multifunc.hh>
// AUTO-REMOVED #include <core/optimization/MinimizerMap.hh>
// AUTO-REMOVED #include <core/optimization/symmetry/sym_atom_tree_minimize.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <core/kinematics/Jump.hh>
#include <core/optimization/symmetry/SymMinimizerMap.fwd.hh>
#include <utility/vector1.hh>


namespace core {
namespace optimization {
namespace symmetry {

/// @brief Atom tree multifunction class
class SymAtomTreeMultifunc : public Multifunc {

public: // Creation

  // c-tor
  SymAtomTreeMultifunc(
    pose::Pose & pose_in,
    SymMinimizerMap & symm_min_map,
    scoring::ScoreFunction const & scorefxn_in,
    bool const deriv_check_in = false,
    bool const deriv_check_verbose_in = false
  ):
    pose_( pose_in ),
    symm_min_map_( symm_min_map ),
    score_function_( scorefxn_in ),
    deriv_check_( deriv_check_in ),
    deriv_check_verbose_( deriv_check_verbose_in )
  {}



  /// @brief Destructor
  inline
  virtual
  ~SymAtomTreeMultifunc()
  {}


public: // Methods


  // func
  virtual
  Real
  operator ()( Multivec const & vars ) const;

  // dfunc
  virtual
  void
  dfunc( Multivec const & vars, Multivec & dE_dvars ) const;

  /// @brief Error state reached; dump out current pdb.
  virtual
  void
  dump( Multivec const & vars, Multivec const & vars2 ) const;

private: // data

  /// non-const since pose_ is modified by calls to operator()
  pose::Pose & pose_;

  /// non-const since min_map_ is modified by calls to dfunc()
  SymMinimizerMap & symm_min_map_;

  scoring::ScoreFunction const & score_function_;

  bool deriv_check_;
  bool deriv_check_verbose_;

}; // AtomTreeMultifunc

} // symmetry
} // namespace optimization
} // namespace core

#endif // INCLUDED_core_optimization_symmetry_SymAtomTreeMultifunc_HH