CountPairGeneric.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/etable/count_pair/CountPairGeneric.hh
/// @brief
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)


#ifndef INCLUDED_core_scoring_etable_count_pair_CountPairGeneric_hh
#define INCLUDED_core_scoring_etable_count_pair_CountPairGeneric_hh

// Unit Headers
#include <core/scoring/etable/count_pair/CountPairGeneric.fwd.hh>

// Package Headers
#include <core/scoring/etable/count_pair/CountPairFunction.hh>
// AUTO-REMOVED #include <core/scoring/etable/atom_pair_energy_inline.hh>

#include <core/types.hh>
// AUTO-REMOVED #include <core/conformation/Atom.hh>

#include <core/chemical/ResidueType.fwd.hh>
#include <utility/vector1_bool.hh>


namespace core {
namespace scoring {
namespace etable {
namespace count_pair {

class CountPairGeneric : public CountPairFunction
{
public:
  public:
  typedef CountPairFunction parent;

public:
  CountPairGeneric(
    conformation::Residue const & res1,
    conformation::Residue const & res2
  );

  /// @brief Create a count pair object that pretends there exist
  /// a chemical bond between some number of atoms in residue 1 and
  /// some number of atoms in residue2; the bond_pairs vector is
  /// a set of ordered-pairs of atom-indices, where the first
  /// is an atom from restype1 and the second is an atom of restype2.
  CountPairGeneric(
    chemical::ResidueType const & restype1,
    chemical::ResidueType const & restype2,
    utility::vector1< std::pair< Size, Size > > bond_pairs
  );

  void set_crossover( Size );

  virtual ~CountPairGeneric();

  ///@brief function required by templated functions in atom_pair_energy_inline
  inline
  bool
  operator () (
    int const at1,
    int const at2,
    Real & weight,
    Size & minpathdist
  ) const
  {
    minpathdist =  path_distance( at1, at2 );

    //std::cout << "CPGeneric: r1= " << r1_.seqpos() << " r2=" << r2_.seqpos();
    //std::cout << " at1: " << r1_.atom_name( at1 ) << " at2: " << r2_.atom_name( at2 );
    //std::cout << " minpathdist= " << minpathdist << " count? ";
    //std::cout << ( minpathdist < crossover_ ? "not counted" : minpathdist == crossover_ ? "half" : "yes")  << std::endl;

    if ( (int) minpathdist < crossover_ ) { return false; }
    if ( (int) minpathdist > crossover_ ) { return true; }
    weight = cp_half;
    return true;
  }

  int
  path_distance( int const at1, int const at2 ) const
  {
    int minpathdist = 10;

    // Check genuine connections
    for ( Size ii = 1; ii <= n_connect_; ++ii ) {
      int ii_pathdist = res1_conn_point_path_dists_[ ii ]->operator[](at1) + res2_conn_point_path_dists_[ ii ]->operator[](at2) + 1;
      if ( ii_pathdist < minpathdist ) minpathdist = ii_pathdist;
    }

    // Check pseudobond connections
    for ( Size ii = 1; ii <= n_pconnect_; ++ii ) {
      int ii_pathdist = res1_pbconn_point_path_dists_[ ii ]->operator[]( at1 )
        + res2_pbconn_point_path_dists_[ ii ]->operator[]( at2 )
        + pb_lengths_[ ii ];
      if ( ii_pathdist < minpathdist ) minpathdist = ii_pathdist;
    }
    return minpathdist;
  }

  virtual
  bool
  count(
    int const at1,
    int const at2,
    Real &,
    Size & path_dist
  ) const;

  /// Type Resolution Functions ///

  virtual
  void
  residue_atom_pair_energy(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_whole(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_backbone_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_sidechain(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::TableLookupEvaluator const &,
    EnergyMap &
  ) const;

  virtual
  void
  residue_atom_pair_energy(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_whole(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_backbone_backbone(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


  virtual
  void
  residue_atom_pair_energy_sidechain_sidechain(
    conformation::Residue const &,
    conformation::Residue const &,
    etable::AnalyticEtableEvaluator const &,
    EnergyMap &
  ) const;


private:
  //conformation::Residue const & r1_;
  //conformation::Residue const & r2_;

  Size n_connect_;
  utility::vector1< utility::vector1< int > const * > res1_conn_point_path_dists_;
  utility::vector1< utility::vector1< int > const * > res2_conn_point_path_dists_;

  Size n_pconnect_;
  utility::vector1< utility::vector1< int > const * > res1_pbconn_point_path_dists_;
  utility::vector1< utility::vector1< int > const * > res2_pbconn_point_path_dists_;
  utility::vector1< int > pb_lengths_;

  int crossover_;
};

} // namespace count_pair
} // namespace etable
} // namespace scoring
} // namespace core

#endif