RotamerDescriptor.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/trie/RotamerDescriptor.hh
/// @brief
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_scoring_trie_RotamerDescriptor_hh
#define INCLUDED_core_scoring_trie_RotamerDescriptor_hh

#include <core/types.hh>

// AUTO-REMOVED #include <iostream>

#include <utility/vector1.fwd.hh>

namespace core {
namespace scoring {
namespace trie {

template < class AT, class CPDAT >
class RotamerDescriptorAtom
{
public:
  RotamerDescriptorAtom() {}
  RotamerDescriptorAtom( AT atom, CPDAT cp_data ) : atom_( atom ), cp_data_( cp_data ) {}

  AT const & atom() const { return atom_; }
  CPDAT const & cp_data() const { return cp_data_; }

  void atom( AT setting ) { atom_ = setting; }
  void cp_data( CPDAT setting ) { cp_data_ = setting; }

  bool operator < ( RotamerDescriptorAtom< AT, CPDAT > const & other ) const
  {
    if ( atom_ < other.atom_ ) return true;
    else if ( atom_ == other.atom_ && cp_data_ < other.cp_data_ ) return true;
    return false;
  }

  bool operator == ( RotamerDescriptorAtom< AT, CPDAT > const & other ) const
  {
    return (atom_ == other.atom_) && (cp_data_ == other.cp_data_ );
  }

private:
  AT atom_;
  CPDAT cp_data_;
};


template < class AT, class CPDAT >
class RotamerDescriptor
{
public:
  RotamerDescriptor() : rotamer_id_( 0 ), natoms_( 0 ) {}

  // Setters
  void natoms( Size setting ) { natoms_ = setting; atoms_.resize( setting ); }
  void atom( Size index, RotamerDescriptorAtom< AT, CPDAT > const & newatom ) { atoms_[ index ] = newatom; }
  void rotamer_id( Size setting ) { rotamer_id_ = setting; }

  // Getters
  Size natoms() const { return natoms_; }
  Size rotamer_id() const { return rotamer_id_; }
  RotamerDescriptorAtom< AT, CPDAT > const & atom( Size index ) { return atoms_[ index ]; }

  // Comparison operator for sorting.
  bool operator < ( RotamerDescriptor< AT, CPDAT > const & other ) const
  {
    if ( natoms_ < other.natoms_ ) { return true; }
    else if ( natoms_ > other.natoms_ ) { return false; }
    else {
      for ( Size ii = 1; ii <= natoms_; ++ii ) {
        if ( atoms_[ ii ] < other.atoms_[ ii ] ) {
          //std::cout << "atom " << ii << "lt" << std::endl;
          //atoms_[ ii ].atom().print();
          //other.atoms_[ ii ].atom().print();
          return true;
        } else if ( other.atoms_[ ii ] < atoms_[ ii ] ) {
          //std::cout << "atom " << ii << "gt" << std::endl;
          //atoms_[ ii ].atom().print();
          //other.atoms_[ ii ].atom().print();
          return false;
        }
      }
    }
    return false;
  }


  Size
  count_atoms_in_common( RotamerDescriptor< AT, CPDAT > const & other ) const
  {
    Size const n_to_compare = natoms_ < other.natoms_ ? natoms_ : other.natoms_;
    for ( Size ii = 1; ii <= n_to_compare; ++ii ) {
      if ( ! (atoms_[ ii ] == other.atoms_[ ii ]) ) {
        return ii - 1;
      }
    }
    return n_to_compare;
  }

private:
  Size rotamer_id_;
  typename utility::vector1< RotamerDescriptorAtom< AT, CPDAT > > atoms_;
  Size natoms_;

};


} // namespace trie
} // namespace scoring
} // namespace core

#endif