WaterAdductIntraEnergy.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.
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// (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
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/// @file   core/scoring/methods/WaterAdductIntraEnergy.hh
/// @brief  Energetic offset/cost for placing a water adduct on an amino or nucleic acid
/// @author Jim Havranek


#ifndef INCLUDED_core_scoring_methods_WaterAdductIntraEnergy_hh
#define INCLUDED_core_scoring_methods_WaterAdductIntraEnergy_hh

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

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

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

#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace methods {

///
class WaterAdductIntraEnergy : public ContextIndependentOneBodyEnergy  {
public:
  typedef ContextIndependentOneBodyEnergy  parent;

public:

  /// ctor
  WaterAdductIntraEnergy();

  /// clone
  virtual
  EnergyMethodOP
  clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // methods for ContextIndependentOneBodyEnergies
  /////////////////////////////////////////////////////////////////////////////

  ///
  virtual
  void
  residue_energy(
    conformation::Residue const & rsd,
    pose::Pose const & pose,
    EnergyMap & emap
  ) const;


  ///
  virtual
  Real
  eval_dof_derivative(
    id::DOF_ID const & dof_id,
    id::TorsionID const & tor_id,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap const & weights
  ) const;

  /// @brief WaterAdductIntraEnergy is context independent; indicates that no
  /// context graphs are required
  virtual
  void indicate_required_context_graphs( utility::vector1< bool > & ) const;
virtual
core::Size version() const;

  // data
private:

};

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


#endif // INCLUDED_core_scoring_methods_WaterAdductIntraEnergy_HH