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


#ifndef INCLUDED_core_scoring_geometric_solvation_non_scorefxn_exact_model_hh
#define INCLUDED_core_scoring_geometric_solvation_non_scorefxn_exact_model_hh

#include <core/types.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/hbonds/types.hh>
#include <core/scoring/etable/Etable.fwd.hh>
#include <core/scoring/geometric_solvation/ExactOccludedHbondSolEnergy.hh>

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

// C++ headers
#include <map>

namespace core {
namespace scoring {
namespace geometric_solvation {

void add_to_individual_sol_energies( pose::Pose & input_pose,
  core::Size const polar_resnum,
  core::Size const polar_atomno,
  core::scoring::etable::EtableOP etable_ptr,
  GridInfo const & grid_info,
  core::Real const & grid_constant,
  std::vector < std::vector < std::vector <core::Real> > > const & water_weights,
  std::vector < std::vector < std::vector <bool> > > & occluded_sites,
  bool const hydrogens_can_occlude,
  bool const pairwise_additive,
  bool const pairwise_additive_output,
  utility::vector1 <core::Real> & residue_energies
);


core::Real compute_exact_geosol( pose::Pose & input_pose,
  bool const hydrogens_can_occlude,
  bool const pairwise_additive,
  bool const pairwise_additive_output,
  utility::vector1<core::Real> & residue_energies
);


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

#endif