OccludedHbondSolEnergy_onebody.hh

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// vi: set ts=2 noet:
//
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/// @file   core/scoring/geometric_solvation/OccludedHbondSolEnergy_onebody.hh
/// @brief  Solvation model based on penalizing potential for Hbonding to solvent
/// @author John Karanicolas


#ifndef INCLUDED_core_scoring_geometric_solvation_OccludedHbondSolEnergy_onebody_hh
#define INCLUDED_core_scoring_geometric_solvation_OccludedHbondSolEnergy_onebody_hh

#include <core/types.hh>

// Unit Headers
#include <core/scoring/geometric_solvation/OccludedHbondSolEnergy_onebody.fwd.hh>

// Package headers

#include <core/scoring/methods/ContextDependentOneBodyEnergy.hh>
#include <core/scoring/methods/EnergyMethodOptions.fwd.hh>
#include <core/scoring/geometric_solvation/DatabaseOccSolEne.fwd.hh>

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

#include <utility/vector1.hh>


//#include <core/scoring/EnergyMap.hh>

namespace core {
namespace scoring {
namespace geometric_solvation {


class OccludedHbondSolEnergy_onebody : public methods::ContextDependentOneBodyEnergy  {
public:
  typedef methods::ContextDependentOneBodyEnergy  parent;

public:

  OccludedHbondSolEnergy_onebody( methods::EnergyMethodOptions const & options, bool const verbose = false );

  OccludedHbondSolEnergy_onebody( OccludedHbondSolEnergy_onebody const & src );

  virtual
  methods::EnergyMethodOP
  clone() const;

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

  virtual void setup_for_packing(pose::Pose & pose, utility::vector1< bool > const &, utility::vector1< bool > const & ) const;

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

  virtual void setup_for_minimizing(pose::Pose & pose, ScoreFunction const & , kinematics::MinimizerMapBase const &) const;

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

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

  // note intrares_energy *is* included, but just as part of residue_energy and not as a separate function
  virtual bool defines_intrares_energy( EnergyMap const & ) const { return false; };

  virtual Distance atomic_interaction_cutoff() const;

private:

  Real
  res_res_occ_sol_one_way(
    conformation::Residue const & polar_rsd,
    conformation::Residue const & occ_rsd ) const;

  void
  get_atom_atom_occ_solvation(
    Size const don_h_atom,
    Size const don_base_atom,
    conformation::Residue const & don_rsd,
    Size const occ_atom,
    conformation::Residue const & occ_rsd,
    Real & energy
  ) const;

  Real
  get_cos_angle(
    Vector const & base_atom_xyz,
    Vector const & polar_atom_xyz,
    Vector const & occluding_atom_xyz ) const;

  bool
  atom_is_donor_h( conformation::Residue const & rsd, Size const atom ) const;

  bool
  atom_is_acceptor( conformation::Residue const & rsd, Size const atom ) const;

  bool
  atom_is_valid_base( conformation::Residue const & rsd, Size const atom ) const;


private:

  // const-ref to scoring database
  DatabaseOccSolEne const & occ_hbond_sol_database_;

  bool const verbose_;
virtual
core::Size version() const;

};

} // geometric_solvation
} // scoring
} // core

#endif