WaterAdductHBondPotential.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:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/scoring/WaterAdductHBondPotential.hh
/// @brief
/// @author Jim Havranek


#ifndef INCLUDED_core_scoring_WaterAdductHBondPotential_hh
#define INCLUDED_core_scoring_WaterAdductHBondPotential_hh

#include <core/scoring/WaterAdductHBondPotential.fwd.hh>

// Package headers
#include <core/types.hh>
#include <core/scoring/hbonds/HBondDatabase.fwd.hh>
#include <core/scoring/hbonds/HBondOptions.fwd.hh>
#include <core/scoring/hbonds/HBondSet.fwd.hh>

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

// Utility headers
#include <utility/pointer/owning_ptr.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.hh>


//////////////////////////////////////////////////////////////////////////////////
//////////////////////////////////////////////////////////////////////////////////
//////////////////////////////////////////////////////////////////////////////////

namespace core {
namespace scoring {

////////////////////////////////////////////////////////////////////////////////////////////////////
////////////////////////////////////////////////////////////////////////////////////////////////////
////////////////////////////////////////////////////////////////////////////////////////////////////

class WaterAdductHBondPotential  : public utility::pointer::ReferenceCount{
public:
  typedef conformation::Residue Residue;

public:
  /// ctor
  WaterAdductHBondPotential();
  ~WaterAdductHBondPotential();
  ///
  Real
  water_adduct_hbond_score(
    Residue const & rsd1,
    Residue const & rsd2
  ) const;

  ///
  Real
  h2o_hbond_score_1way(
    Residue const & h2o_rsd,
    Residue const & other_rsd
  ) const;

  /// @details Fills the hbond set with hydrogen bonds to water; clears the original hbonds in the set
  /// and also resets the hbond_options in the input hbond set.
  void
  fill_h2o_hbond_set(
    pose::Pose const & pose,
    hbonds::HBondSet & hbond_set
  ) const;

  void
  get_residue_residue_h2o_hbonds_1way(
    // input
    Residue const & don_rsd,
    Residue const & acc_rsd,
    int const & don_nb,
    int const & acc_nb,
    // output
    hbonds::HBondSet & hbond_set
  ) const;

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



} // scoring
} // core

#endif