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


#ifndef INCLUDED_core_scoring_geometric_solvation_OccludedHbondSolEnergy_hh
#define INCLUDED_core_scoring_geometric_solvation_OccludedHbondSolEnergy_hh

#include <core/types.hh>

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

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.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 {

extern Vector dummy_deriv_vector_;

class OccludedHbondSolEnergy : public methods::ContextIndependentTwoBodyEnergy  {
public:
  typedef methods::ContextIndependentTwoBodyEnergy  parent;
public:

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

  OccludedHbondSolEnergy( OccludedHbondSolEnergy const & src );

  virtual
  methods::EnergyMethodOP
  clone() const;

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

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

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

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

  /// @brief Inform inquiring algorithms that this energy method will opt-in to the
  /// residue-pair decomposable derivative evaluation scheme.
  virtual
  bool
  minimize_in_whole_structure_context( pose::Pose const & ) const { return false; }

  virtual
  bool
  defines_score_for_residue_pair(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    bool res_moving_wrt_eachother
  ) const;

  virtual
  void
  eval_residue_pair_derivatives(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    ResSingleMinimizationData const &,
    ResSingleMinimizationData const &,
    ResPairMinimizationData const & min_data,
    pose::Pose const & pose, // provides context
    EnergyMap const & weights,
    utility::vector1< DerivVectorPair > & r1_atom_derivs,
    utility::vector1< DerivVectorPair > & r2_atom_derivs
  ) const;

  virtual
  void
  eval_intrares_derivatives(
    conformation::Residue const & rsd,
    ResSingleMinimizationData const & min_data,
    pose::Pose const & pose,
    EnergyMap const & weights,
    utility::vector1< DerivVectorPair > & atom_derivs
  ) const;

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

  // Note: This could change - see notes in the .cc re double-counting. If it does,
  // eval_atom_derivative has to change too.
  virtual
  bool
  defines_intrares_energy( EnergyMap const & ) const { return true; };

  virtual
  Distance
  atomic_interaction_cutoff() const;

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

private:

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

  void
  eval_residue_pair_derivatives_one_way(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    EnergyMap const & weights,
    utility::vector1< DerivVectorPair > & r1_atom_derivs,
    utility::vector1< DerivVectorPair > & r2_atom_derivs
  ) 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,
    bool const update_deriv = false,
    Real const occ_sol_fitted_weight = 0.0,
    //bool const update_deriv_base = false,
    //bool const update_deriv_occ = false,
    Vector & f1_base = dummy_deriv_vector_,
    Vector & f2_base = dummy_deriv_vector_,
    Vector & f1_polar = dummy_deriv_vector_,
    Vector & f2_polar = dummy_deriv_vector_,
    Vector & f1_occ = dummy_deriv_vector_,
    Vector & f2_occ = dummy_deriv_vector_
  ) 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