HBondOptions.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/scoring/hbonds/HBondOptions.hh
/// @brief  HBondOptions class, holds the options for the hbond energy function
/// @author Matthew O'Meara

/// @detail
/// To add an additional option for hydrogen bonds do the following:
/// 1) add it to the default constructor
/// 2) add it to the copy constructor
/// 3) add a getter and a setter
/// 4) add it to operator==
/// 5) add it to the private data
/// 6) add it to HBondOptions::show


#ifndef INCLUDED_core_scoring_hbonds_HBondOptions_HH
#define INCLUDED_core_scoring_hbonds_HBondOptions_HH

// Unit headers
#include <core/scoring/hbonds/HBondOptions.fwd.hh>

// Package headers
#include <core/types.hh>

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

// C++ headers
#include <string>

namespace core {
namespace scoring {
namespace hbonds {

class HBondOptions : public utility::pointer::ReferenceCount {
public:

  HBondOptions();

  HBondOptions( std::string params_db_tag );

  virtual ~HBondOptions();

  /// copy constructor
  HBondOptions( HBondOptions const & src );

  /// copy operator
  HBondOptions const &
  operator=( HBondOptions const & src );

  /// @brief Double counted hbonds include:
  /// @brief  - Hydrogen bonds to self
  /// @brief  - Backbone - sidechain hydrogen bonds where the backbone partner is forming a backbone - backbone hydrogen bond.
  /// @brief Turning off this exclusion rule is useful for collecting statistics on hydrogen bond site satisfaction
  bool
  exclude_self_hbonds() const;

  ///
  void
  exclude_self_hbonds( bool const setting );

  ///
  bool
  exclude_DNA_DNA() const;

  ///
  void
  exclude_DNA_DNA( bool const setting );

  ///
  bool
  include_intra_res_RNA() const;

  ///
  void
  include_intra_res_RNA( bool const setting );

  ///
  bool
  use_hb_env_dep_DNA() const;

  ///
  void
  use_hb_env_dep_DNA( bool const setting );

  ///
  bool
  use_hb_env_dep() const;

  ///
  void
  use_hb_env_dep( bool const setting );

  ///
  bool
  smooth_hb_env_dep() const;

  ///
  void
  smooth_hb_env_dep( bool const setting );

  ///
  bool
  bb_donor_acceptor_check() const;

  ///
  void
  bb_donor_acceptor_check( bool const setting );

  ///
  bool
  decompose_bb_hb_into_pair_energies() const;

  ///
  void
  decompose_bb_hb_into_pair_energies( bool const setting );

  ///
  //std::string const &
  //HBEval_fname() const;

  ///
  void
  params_database_tag( std::string const & setting );

  ///
  std::string const &
  params_database_tag() const;

  ///pba
  bool
  Mbhbond() const;

  ///pba
  void
  Mbhbond( bool const setting );

  ///
  bool
  use_incorrect_deriv() const;

  ///
  void
  use_incorrect_deriv( bool const setting );

  bool use_sp2_chi_penalty() const;
  void use_sp2_chi_penalty( bool setting );

  /// @brief Parameter for the sp2 potential that dictates how much worse a head-on hydrogen bond is
  /// relative to one at a BAH angle of 120 degrees.  Controlled by the command-line flag 
  /// -corrections:score:hb_sp2_BAH180_rise.  Default of 0.75.
  Real sp2_BAH180_rise() const;
  void sp2_BAH180_rise( Real setting );

  /// When calculating the BAH angle for sp3 hybridized acceptors: true: the angle should be measured
  /// from the heavy-atom base (CB for S/T); false: from the base-2 atom (HG for S/T).
  bool measure_sp3acc_BAH_from_hvy() const;
  void measure_sp3acc_BAH_from_hvy( bool setting );

  friend
  bool
  operator==( HBondOptions const & a, HBondOptions const & b );

  friend
  bool
  operator!=( HBondOptions const & a, HBondOptions const & b );

  friend
  std::ostream &
  operator<< ( std::ostream & out, const HBondOptions & options );

  ///
  void
  show( std::ostream & out ) const;

private:

  bool exclude_DNA_DNA_;
  bool include_intra_res_RNA_;
  bool exclude_self_hbonds_;
  bool use_hb_env_dep_;
  bool use_hb_env_dep_DNA_;
  bool smooth_hb_env_dep_;
  bool bb_donor_acceptor_check_; // T/F? Should we apply the rule that sc/bb hbonds are rejected if bb/bb exist?
  bool decompose_bb_hb_into_pair_energies_;
  std::string params_database_tag_;
  bool use_incorrect_deriv_;
  bool use_sp2_chi_penalty_;
  Real sp2_BAH180_rise_;
  bool measure_sp3acc_BAH_from_hvy_;
  bool Mbhbond_; //pba
};


} // hbonds
} // scoring
} // core

#endif // INCLUDE_core_scoring_hbonds_HBondOptions_HH