ExactOccludedHbondSolEnergy.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:
//
// 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/geometric_solvation/ExactOccludedHbondSolEnergy.hh
/// @brief  Solvation model based on penalizing potential for Hbonding to solvent
/// @author John Karanicolas


#ifndef INCLUDED_core_scoring_geometric_solvation_ExactOccludedHbondSolEnergy_hh
#define INCLUDED_core_scoring_geometric_solvation_ExactOccludedHbondSolEnergy_hh

#include <core/types.hh>

// Project headers
#include <core/scoring/methods/ContextDependentOneBodyEnergy.hh>
// AUTO-REMOVED #include <core/scoring/methods/EnergyMethodOptions.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/hbonds/types.hh>
#include <core/scoring/hbonds/HBEvalTuple.fwd.hh>
#include <core/scoring/hbonds/HBondDatabase.fwd.hh>
#include <core/scoring/hbonds/HBondOptions.fwd.hh>
// AUTO-REMOVED #include <core/chemical/AtomTypeSet.hh>

// Utility headers
// AUTO-REMOVED #include <utility/vector1.hh>

// C++ headers
#include <map>

#include <core/chemical/AtomTypeSet.fwd.hh>
#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace geometric_solvation {


// singleton class
class GridInfo {

public:
  static GridInfo * get_instance();

  // accessors
  core::Size xnum_points() const { return xnum_points_; };
  core::Size ynum_points() const { return ynum_points_; };
  core::Size znum_points() const { return znum_points_; };
  core::Real xstep() const { return xstep_; };
  core::Real ystep() const { return ystep_; };
  core::Real zstep() const { return zstep_; };
  core::Real xorigin() const { return xorigin_; };
  core::Real yorigin() const { return yorigin_; };
  core::Real zorigin() const { return zorigin_; };

private:
  //private constructor
  GridInfo();
  static GridInfo * instance_;

  // private member data
  core::Size xnum_points_, ynum_points_, znum_points_;
  core::Real xstep_, ystep_, zstep_;
  core::Real xorigin_, yorigin_, zorigin_;

};



// singleton class
class WaterWeightGridSet {

public:
  static WaterWeightGridSet * get_instance();

  std::vector < std::vector < std::vector <core::Real> > > const &
  get_water_weight_grid( hbonds::HBEvalType const & hbond_eval_type ) const;

  core::Real
  get_sum_water_weight_grid( hbonds::HBEvalType const & hbond_eval_type ) const;

private:
  //private constructor
  WaterWeightGridSet();
  static WaterWeightGridSet * instance_;

  core::Real fill_water_grid( std::vector < std::vector < std::vector <core::Real> > > & water_weights,
    hbonds::HBEvalTuple const & hbond_eval_type, GridInfo const & grid_info, bool const water_is_donor);

  // private member data
  std::map< hbonds::HBEvalType, std::vector < std::vector < std::vector <core::Real> > > > all_water_weights_;
  std::map< hbonds::HBEvalType, core::Real> sum_all_water_weights_;

  hbonds::HBondOptionsOP   hbondoptions_;
  hbonds::HBondDatabaseCOP hb_database_;
};

typedef std::map< hbonds::HBEvalType, std::vector < std::vector < std::vector <core::Real> > > >::const_iterator all_water_weights_iterator;
typedef std::map< hbonds::HBEvalType, core::Real>::const_iterator sum_water_weights_iterator;


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

public:

  ExactOccludedHbondSolEnergy(
    bool const exact_occ_skip_Hbonders = false,
    bool const exact_occ_include_Hbond_contribution = false,
    bool const exact_occ_pairwise = false,
    bool const exact_occ_pairwise_by_res = false,
    bool const exact_occ_split_between_res = false,
    bool const exact_occ_self_res_occ = true,
    core::Real const occ_radius_scaling = 1.,
    bool const verbose = false
  );

  ExactOccludedHbondSolEnergy( ExactOccludedHbondSolEnergy const & src );

  ~ExactOccludedHbondSolEnergy();

  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 {};

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

  virtual Distance atomic_interaction_cutoff() const;

  core::Real
  compute_grid_constant(
    hbonds::HBEvalTuple const & hbond_eval_type
  ) const;

  core::Real compute_polar_group_sol_energy(
    pose::Pose const & pose,
    conformation::Residue const & polar_rsd,
    Size const polar_atom,
    bool const restrict_to_single_occluding_residue = false,
    Size const single_occluding_resinx = 0,
    bool const restrict_to_single_occluding_atom = false,
    Size const single_occluding_atominx = 0
  ) const;

  core::Real compute_polar_group_sol_energy(
    pose::Pose const & pose,
    conformation::Residue const & polar_rsd,
    core::Size const polar_atomno,
    GridInfo const & grid_info,
    core::Real const & grid_constant,
    std::vector < std::vector < std::vector <core::Real> > > const & water_weights,
    bool const restrict_to_single_occluding_residue = false,
    core::Size const single_occluding_resinx = 0,
    bool const restrict_to_single_occluding_atom = false,
    core::Size const single_occluding_atominx = 0
  ) const;


private:

  bool const exact_occ_skip_Hbonders_;
  bool const exact_occ_include_Hbond_contribution_;
  bool const exact_occ_pairwise_;
  bool const exact_occ_pairwise_by_res_;
  bool const exact_occ_split_between_res_;
  bool const exact_occ_self_res_occ_;
  core::Real const occ_radius_scaling_;
  hbonds::HBondOptionsOP   hbondoptions_;
  hbonds::HBondDatabaseCOP hb_database_;
  bool const verbose_;
  chemical::AtomTypeSetCAP atom_type_set_ptr_;


  // note: this would really be a local variable, it's just that we don't want to pay
  // the price to reallocate memory every time. Making it member data keeps it persistent,
  // but then we can't alter it in const member functions. For this reason, it's mutable...
  mutable std::vector < std::vector < std::vector <bool> > > occluded_sites_;
virtual
core::Size version() const;

};

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

#endif