CartesianMultifunc.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/optimization/CartesianMultifunc.hh
/// @brief
/// @author Frank DiMaio


#ifndef INCLUDED_core_optimization_CartesianMultifunc_hh
#define INCLUDED_core_optimization_CartesianMultifunc_hh

// Package headers
#include <core/optimization/types.hh>
#include <core/optimization/Multifunc.hh>
// AUTO-REMOVED #include <core/optimization/CartesianMinimizerMap.hh>
#include <core/optimization/NumericalDerivCheckResult.fwd.hh>

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

#include <core/optimization/CartesianMinimizerMap.fwd.hh>
#include <utility/vector1.hh>


namespace core {
namespace optimization {

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

public: // Creation

  // c-tor
  CartesianMultifunc(
    pose::Pose & pose_in,
    CartesianMinimizerMap & min_map_in,
    scoring::ScoreFunction const & scorefxn_in,
    bool const deriv_check_in = false,
    bool const deriv_check_verbose_in = false
  );

  /// @brief Destructor
  virtual ~CartesianMultifunc();

public: // Methods

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

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

  void set_deriv_check_result( NumericalDerivCheckResultOP deriv_check_result );

  /// @brief Error state reached -- derivative does not match gradient
  virtual
  void
  dump( Multivec const & vars, Multivec const & vars2 ) const;

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

  CartesianMinimizerMap const & min_map() const;

  scoring::ScoreFunction const & score_function() 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()
  CartesianMinimizerMap & min_map_;

  scoring::ScoreFunction const & score_function_;

  bool deriv_check_;
  bool deriv_check_verbose_;
  NumericalDerivCheckResultOP deriv_check_result_;

}; // CartesianMultifunc


} // namespace optimization
} // namespace core


#endif // INCLUDED_core_optimization_CartesianMultifunc_HH