HolesEnergyRes.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/packing/HolesEnergyRes.hh
/// @brief  Packing Score
/// @author Will Sheffler


#ifndef INCLUDED_core_scoring_packing_HolesEnergyRes_hh
#define INCLUDED_core_scoring_packing_HolesEnergyRes_hh

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

#include <core/scoring/packing/HolesParamsRes.hh>

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

#include <core/scoring/ScoreType.hh>

#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>

//Objexx headers
// AUTO-REMOVED #include <ObjexxFCL/format.hh>
#include <ObjexxFCL/char.functions.hh>
#include <ObjexxFCL/string.functions.hh>



// Utility headers


namespace core {
namespace scoring {
namespace packing {

///
class HolesEnergyRes : public methods::WholeStructureEnergy {
public:
  typedef methods::WholeStructureEnergy parent;

public:

  HolesEnergyRes();

  //clone
  virtual
  methods::EnergyMethodOP
  clone() const {
    return new HolesEnergyRes();
  }


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

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

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

  void
  eval_atom_derivative(
    id::AtomID const &,
    pose::Pose const &,
    kinematics::DomainMap const &,
    ScoreFunction const &,
    EnergyMap const &,
    Vector &,// F1,
    Vector & // F2
  ) const;

  void
  indicate_required_context_graphs(
    utility::vector1< bool > & /*context_graphs_required*/
  ) const {}

 private:

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

} //packing
} //scoring
} //core

#endif // INCLUDED_core_scoring_packing_HolesEnergyRes_HH