SecondaryStructureEnergy.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/SecondaryStructureEnergy.hh
/// @brief  Statistically derived rotamer pair potential class declaration
/// @author Phil Bradley


#ifndef INCLUDED_core_scoring_methods_SecondaryStructureEnergy_hh
#define INCLUDED_core_scoring_methods_SecondaryStructureEnergy_hh

// Unit Headers
#include <core/scoring/methods/SecondaryStructureEnergy.fwd.hh>

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

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

#include <utility/vector1.hh>


// Utility headers


namespace core {
namespace scoring {
namespace methods {

///
class SecondaryStructureEnergy : public WholeStructureEnergy  {
public:
  typedef WholeStructureEnergy  parent;

public:

  ///
  SecondaryStructureEnergy();

  ///
  SecondaryStructureEnergy( SecondaryStructureEnergy const & src );


  /// clone
  virtual
  EnergyMethodOP
  clone() const;

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

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


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


  /// @brief The SecondaryStructureEnergy class requires that the EnergyGraph
  /// span 12 Angstroms between centroids.  The centroids residues build-in a
  /// 3 Angstrom radius each.
  virtual
  Distance
  atomic_interaction_cutoff() const;


  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & context_graphs_required ) const;


  /////////////////////////////////////////////////////////////////////////////
  // data
  /////////////////////////////////////////////////////////////////////////////

private:

  /// const-ref to scoring database
  SecondaryStructurePotential const & potential_;
virtual
core::Size version() const;
};


}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH