WholeStructureEnergy.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file core/scoring/methods/WholeStructureEnergy.hh
/// @brief EnergyMethod that applies to a whole structure and not on a residue-by-residue basis
/// @author Andrew Leaver-Fay


#ifndef INCLUDED_core_scoring_methods_WholeStructureEnergy_hh
#define INCLUDED_core_scoring_methods_WholeStructureEnergy_hh

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

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

// Project headers
// AUTO-REMOVED #include <core/conformation/Residue.fwd.hh>
#include <core/types.hh>

#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace methods {

/// @brief Base class for EnergyMethods which are meaningful only on entire structures,
/// for example, the Radius of Gyration.  These EnergyMethods do all of their work in
/// the "finalize_total_energy" section of score function evaluation.
class WholeStructureEnergy : public EnergyMethod {
public:
  typedef EnergyMethod parent;

public:

  /// @brief Constructor with EnergyMethodCreator to list the ScoreTypes
  /// computed by this WholeStructureEnergy.
  WholeStructureEnergy( EnergyMethodCreatorOP );

  virtual ~WholeStructureEnergy() {}

  ///
  EnergyMethodType
  method_type() const;

  /// @brief how far apart must two heavy atoms be to have a zero interaction energy?
  ///
  /// @details If hydrogen atoms interact at the same range as heavy atoms, then
  /// this distance should build-in a 2 * max-bound-h-distance-cutoff buffer.
  /// There is an improper mixing here between run-time aquired chemical knowledge
  /// (max-bound-h-distance-cutoff) and compile time aquired scoring knowledge
  /// (max atom cutoff); this could be resolved by adding a boolean
  /// uses_hydrogen_interaction_distance() to the SRTBEnergy class along with
  /// a method of the ChemicalManager max_bound_h_distance_cutoff().
  ///
  /// This method allows the WholeStructureEnergy class to define which edges
  /// should be included in the EnergyGraph so that during the finalize() method
  /// the Energy class can iterate across the EnergyGraph.  This iteration occurrs
  /// in the SecondaryStructureEnergy class, where the edges must span 12 angstroms
  /// between the centroids.  Arguably, the SecondaryStructureEnergy class could use
  /// the TwelveANeighborGraph (a context graph) and not require that the EnergyGraph
  /// span such long distances.
  virtual
  Distance
  atomic_interaction_cutoff() const { return 0.0; }

};

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


#endif // INCLUDED_core_scoring_EtableEnergy_HH