Fa_MbenvEnergy.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   core/scoring/methods/Fa_MbenvEnergy.hh
/// @author Patrick Barth


#ifndef INCLUDED_core_scoring_methods_Fa_MbenvEnergy_hh
#define INCLUDED_core_scoring_methods_Fa_MbenvEnergy_hh

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

// Package headers
#include <core/scoring/methods/ContextDependentOneBodyEnergy.hh>
#include <core/scoring/Membrane_FAPotential.fwd.hh>
#include <core/scoring/MembranePotential.fwd.hh>
//#include <core/scoring/MembranePotential.fwd.hh>
#include <core/scoring/memb_etable/MembEtable.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/conformation/Atom.fwd.hh>

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

#include <ObjexxFCL/FArray1.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace methods {


class Fa_MbenvEnergy : public ContextDependentOneBodyEnergy {
public:
  typedef ContextDependentOneBodyEnergy  parent;
public:

  Fa_MbenvEnergy( etable::MembEtable const & memb_etable_in );

  virtual
  EnergyMethodOP clone() const;

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

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

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

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

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


  MembraneTopology const & MembraneTopology_from_pose( pose::Pose const & ) const;
  Membrane_FAEmbed const & Membrane_FAEmbed_from_pose( pose::Pose const & ) const;
  MembraneEmbed const & MembraneEmbed_from_pose( pose::Pose const & ) const;


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

private:


  Real
  eval_fa_mbenv(
    conformation::Atom const & atom1,
    Real const & f1
  ) const;

private:

  etable::MembEtable const & memb_etable_;

  //taken from the MembEtable
  ObjexxFCL::FArray1< Real > const & lk_dgrefce_;
  ObjexxFCL::FArray1< Real > const & memb_lk_dgrefce_;

  Membrane_FAPotential const & potential_;
  mutable Real fa_mbenv_weight_; // hold this while calculating derivatives.
virtual
core::Size version() const;

};

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


#endif // INCLUDED_core_scoring_methods_Fa_MbenvEnergy_HH