ResidualDipolarCouplingEnergyRigidSegments.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/scoring/methods/ResidualDipolarCouplingEnergyRigidSegments.hh
/// @brief  RDC energy - comparing experimental RDC values to calculated values
/// @author Nikos Sgourakis


#ifndef INCLUDED_protocols_scoring_methods_ResidualDipolarCouplingEnergyRigidSegments_hh
#define INCLUDED_protocols_scoring_methods_ResidualDipolarCouplingEnergyRigidSegments_hh

// Package headers
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <protocols/scoring/ResidualDipolarCouplingRigidSegments.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <core/optimization/MinimizerMap.fwd.hh>

#include <core/scoring/ScoreType.hh>
#include <core/id/AtomID_Map.hh>

#include <utility/vector1.hh>



//Objexx headers


// Utility headers


namespace protocols {
namespace scoring {
namespace methods {
//using namespace core::scoring::methods;
///
class ResidualDipolarCouplingEnergyRigidSegments : public core::scoring::methods::WholeStructureEnergy  {
public:
  typedef core::scoring::methods::WholeStructureEnergy  parent;

public:

  ResidualDipolarCouplingEnergyRigidSegments();

  //clone
  virtual
  core::scoring::methods::EnergyMethodOP
    clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // scoring
  /////////////////////////////////////////////////////////////////////////////
  virtual
  void
  setup_for_scoring( core::pose::Pose &, core::scoring::ScoreFunction const & ) const;

  /// @brief Called at the beginning of atom tree minimization, this method
  /// allows the derived class the opportunity to initialize pertinent data
  /// that will be used during minimization.  During minimzation, the chemical
  /// structure of the pose is constant, so assumptions on the number of atoms
  /// per residue and their identities are safe so long as the pose's Energies
  /// object's "use_nblist()" method returns true.
  /*virtual
  void
    setup_for_minimizing(
    core::pose::Pose & ,
    core::scoring::ScoreFunction const & ,
    core::optimization::MinimizerMap const &
  ) const;
  */
  void
  finalize_total_energy(
    core::pose::Pose & pose,
    core::scoring::ScoreFunction const &,
    core::scoring::EnergyMap & totals
  ) const;

  void
  indicate_required_context_graphs(
    utility::vector1< bool > & /*context_graphs_required*/
  ) const {}

 private:

  protocols::scoring::ResidualDipolarCouplingRigidSegments& rdc_segments_from_pose(
  core::pose::Pose & pose
  ) const;

  core::Real eval_dipolar(
  core::pose::Pose & pose
  ) const;

  /*  virtual void eval_atom_derivative(
       core::id::AtomID const & id,
       core::pose::Pose const & pose,
       core::kinematics::DomainMap const & domain_map,
       core::scoring::ScoreFunction const & sfxn,
       core::scoring::EnergyMap const & weights,
       Vector & F1,
       Vector & F2
  ) const;
  */
private:

//used by Energy Method during scoring... should this become part of ResidualDipolarCoupling and thus cached in the pose
  mutable core::Real dip_score_; //computed in setup_for_scoring.. delivered in finalize
  mutable core::id::AtomID_Map< Size > atom2rdc_map_;
virtual
core::Size version() const;
};

} //methods
} //scoring
} //core

#endif // INCLUDED_core_scoring_ScoreFunction_HH