Fa_MbsolvEnergy.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_MbsolvEnergy.hh
/// @brief  LK-type Membrane Solvation
/// @author Patrick Barth

#ifndef INCLUDED_core_scoring_methods_Fa_MbsolvEnergy_hh
#define INCLUDED_core_scoring_methods_Fa_MbsolvEnergy_hh

// Unit Headers
#include <core/scoring/methods/Fa_MbsolvEnergy.fwd.hh>
#include <core/scoring/MembraneTopology.fwd.hh>
// Package headers
#include <core/conformation/Atom.fwd.hh>
#include <core/scoring/methods/ContextDependentTwoBodyEnergy.hh>
#include <core/scoring/etable/Etable.fwd.hh>
#include <core/scoring/memb_etable/MembEtable.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/Membrane_FAPotential.fwd.hh>

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

// Utility headers
#include <utility/vector1.hh>

#include <ObjexxFCL/FArray3D.fwd.hh>

namespace core {
namespace scoring {
namespace methods {

///
class Fa_MbsolvEnergy : public ContextDependentTwoBodyEnergy {
public:
  typedef ContextDependentTwoBodyEnergy  parent;
public:

  Fa_MbsolvEnergy( etable::Etable const & etable_in, etable::MembEtable const & memb_etable_in );


  /// clone
  virtual
  EnergyMethodOP
  clone() const;

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

  /// called during gradient-based minimization inside dfunc
  /**
     F1 and F2 are not zeroed -- contributions from this atom are
     just summed in
  **/
  virtual
  void
  eval_atom_derivative(
    id::AtomID const & id,
    pose::Pose const & pose,
    kinematics::DomainMap const & domain_map,
    ScoreFunction const & sfxn,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;


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

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

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

  virtual
  Distance
  atomic_interaction_cutoff() const;


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

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

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

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


private:


  void
  get_residue_pair_energy(
     conformation::Residue const & rsd1,
     conformation::Residue const & rsd2,
     pose::Pose const & pose,
     Real & fa_mbsolv_score ) const;

  Real
  eval_lk(
    conformation::Atom const & atom1,
    conformation::Atom const & atom2,
    Real const & d2,
    Real & deriv,
    Real const & f1,
    Real const & f2,
    bool & debug ) const;

  Real
  eval_dE_dR_over_r(
    conformation::Atom const & atom1,
    conformation::Atom const & atom2,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2,
    Real const & f1,
    Real const & f2
  ) const;

//  void
//  distribute_pseudo_base_atom_derivatives( pose::Pose const & pose ) const;

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

private:
  etable::Etable const & etable_; // shouldn't this be a pointer? Reference count information is (dangerously) lost when
  //a reference is taken, instead of a smart pointer.  There's the potential for a dangling reference with this.
  etable::MembEtable const & memb_etable_;

  /// these guys are taken from the etable
  ObjexxFCL::FArray3D< Real > const & solv1_;
  ObjexxFCL::FArray3D< Real > const & solv2_;
  ObjexxFCL::FArray3D< Real > const & dsolv1_;
  ObjexxFCL::FArray3D< Real > const & dsolv2_;
  ObjexxFCL::FArray3D< Real > const & dsolv_;

  //pba taken from the membrane etable
  ObjexxFCL::FArray3D< Real > const & memb_solv1_;
  ObjexxFCL::FArray3D< Real > const & memb_solv2_;
  ObjexxFCL::FArray3D< Real > const & memb_dsolv1_;
  ObjexxFCL::FArray3D< Real > const & memb_dsolv2_;
  //ObjexxFCL::FArray3D< Real > const & memb_dsolv_;

  Real const safe_max_dis2_;
  Real const get_bins_per_A2_;

  bool const verbose_;

  Membrane_FAPotential const & potential_;

  /// Used soley when calculating derivatives
  /// Could/should be moved into the Pose's cachable data.
  mutable Real fa_mbsolv_weight_; // hold this while calculating derivatives.
virtual
core::Size version() const;
};

}
}
}

#endif // INCLUDED_core_scoring_methods_Fa_MbsolvEnergy_HH