RG_Energy_RNA.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:
//
// (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/RG_Energy_RNA.hh
/// @brief  Radius of gyration score for RNA, to match Rosetta++
/// @author Rhiju Das


#ifndef INCLUDED_core_scoring_rna_RG_Energy_RNA_hh
#define INCLUDED_core_scoring_rna_RG_Energy_RNA_hh


// Package headers
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/scoring/ScoreType.hh>

#include <core/scoring/ScoreFunction.fwd.hh>


// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <numeric/xyzVector.hh>

#include <utility/vector1.hh>


// Utility headers


namespace core {
namespace scoring {
namespace rna {


class RG_Energy_RNA : public methods::WholeStructureEnergy  {
public:
  typedef methods::WholeStructureEnergy  parent;

public:

  /// @brief Defines a center of mass based RG calculation that is O(n) rather
  /// than O(n^2). Not tested yet.
  RG_Energy_RNA();

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

  /////////////////////////////////////////////////////////////////////////////
  // scoring
  /////////////////////////////////////////////////////////////////////////////

  void
  setup_for_scoring( pose::Pose & pose, ScoreFunction const & ) const;

  void
  setup_for_derivatives( pose::Pose & pose, ScoreFunction const & ) const;

  void
  finalize_total_energy(
    pose::Pose & pose,
    ScoreFunction const &,
    EnergyMap & totals
  ) const;

/////////////////////////////////
  void
  eval_atom_derivative(
    id::AtomID const & atom_id,
    pose::Pose const & pose,
    kinematics::DomainMap const & domain_map,
    ScoreFunction const &,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2 ) const;

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

private:

  mutable core::Vector center_of_mass_;
  mutable core::Real rg_;
virtual
core::Size version() const;

};


}
}
}

#endif // INCLUDED_core_scoring_methods_RG_Energy_RNA_HH