CenHBEnergy.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/CenHBEnergy.hh
/// @brief  Smooth, differentiable version of centroid hbond term
/// @author Frank DiMaio


#ifndef INCLUDED_core_scoring_methods_CenHBEnergy_hh
#define INCLUDED_core_scoring_methods_CenHBEnergy_hh

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

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
// AUTO-REMOVED #include <core/scoring/methods/EnergyMethodOptions.fwd.hh>
// AUTO-REMOVED #include <core/scoring/AtomVDW.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>


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

#include <utility/vector1.hh>


// Utility headers


namespace core {
namespace scoring {
namespace methods {

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

  /// @brief  C-tor, requires options to tell us the atom_type_set_name for the AtomVDW data
  CenHBEnergy( );


  /// clone
  virtual
  EnergyMethodOP
  clone() const;

  /// @brief COPY C-TOR
  CenHBEnergy( CenHBEnergy const & src );


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

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

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

  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_residue_pair_derivatives(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResSingleMinimizationData const &,
    ResSingleMinimizationData const &,
    ResPairMinimizationData const & min_data,
    pose::Pose const & pose, // provides context
    EnergyMap const & weights,
    utility::vector1< DerivVectorPair > & r1_atom_derivs,
    utility::vector1< DerivVectorPair > & r2_atom_derivs
  ) const;


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

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

  virtual
  Distance
  atomic_interaction_cutoff() const;

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

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

private:
  CenHBPotential const & potential_;

  virtual core::Size version() const;
};


}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH