WaterAdductHBondEnergy.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   core/scoring/methods/WaterAdductHBondEnergy.hh
/// @brief  Energy potential for water mediated hydrogen bonds
///         involving adduct-placed water molecules
/// @author Jim Havranek


#ifndef INCLUDED_core_scoring_methods_WaterAdductHBondEnergy_hh
#define INCLUDED_core_scoring_methods_WaterAdductHBondEnergy_hh

// Unit headers
#include <core/scoring/methods/WaterAdductHBondEnergy.fwd.hh>
// AUTO-REMOVED #include <core/scoring/hbonds/HBondSet.hh>

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/scoring/WaterAdductHBondPotential.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>


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

#include <core/scoring/hbonds/HBondSet.fwd.hh>
#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace methods {

///
class WaterAdductHBondEnergy : public ContextIndependentTwoBodyEnergy  {
public:
  typedef ContextIndependentTwoBodyEnergy  parent;

public:

  /// ctor
  WaterAdductHBondEnergy();

  /// clone
  virtual
  EnergyMethodOP
  clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // methods for ContextIndependentTwoBodyEnergies
  /////////////////////////////////////////////////////////////////////////////

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

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

  virtual
  void
  setup_for_packing( pose::Pose & pose, utility::vector1< bool > const &, utility::vector1< bool > const & ) const;

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

  virtual
  void
  residue_pair_energy(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    pose::Pose const & pose,
    ScoreFunction const &,
    EnergyMap & emap
  ) const;


  virtual
  void
  eval_intrares_energy(
    conformation::Residue const &,
    pose::Pose const &,
    ScoreFunction const &,
    EnergyMap &
  ) const {}


  virtual
  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
  get_atom_h2o_hbond_derivative(
    id::AtomID const & atom,
    hbonds::HBondSet const & hbond_set,
    EnergyMap const & weights,
    Vector & f1,
    Vector & f2
  ) const;

  virtual
  bool
  defines_intrares_energy( EnergyMap const & /*weights*/ ) const { return false; }

  virtual
  Distance
  atomic_interaction_cutoff() const;

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

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

private:

  core::scoring::WaterAdductHBondPotential const & potential_;
virtual
core::Size version() const;

};

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


#endif // INCLUDED_core_scoring_methods_WaterAdductHBondEnergy_HH