RotamerSubsets.hh

Go to the documentation of this file.

// -*- 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/pack/RotamerSet/RotamerSets.hh
/// @brief  RotamerSets class declaration
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)


#ifndef INCLUDED_core_pack_rotamer_set_RotamerSubsets_hh
#define INCLUDED_core_pack_rotamer_set_RotamerSubsets_hh

// Unit Headers
#include <core/pack/rotamer_set/RotamerSubsets.fwd.hh>

// Package Headers

#include <core/pack/rotamer_set/RotamerSet.fwd.hh>
#include <core/pack/rotamer_set/FixbbRotamerSets.hh>
#include <core/pack/task/PackerTask.fwd.hh>
// AUTO-REMOVED #include <core/pack/interaction_graph/InteractionGraphBase.fwd.hh>
// AUTO-REMOVED #include <core/pack/interaction_graph/PrecomputedPairEnergiesInteractionGraph.fwd.hh>
// AUTO-REMOVED #include <core/pack/interaction_graph/OnTheFlyInteractionGraph.fwd.hh>

#ifdef WIN32 //VC++ needs full class declaration
#include <core/pack/rotamer_set/RotamerSet.hh> // WIN32 INCLUDE
#endif

// Project Headers
#include <core/conformation/Residue.fwd.hh>
// AUTO-REMOVED #include <core/chemical/ResidueTypeSet.fwd.hh>
// AUTO-REMOVED #include <core/graph/Graph.fwd.hh>
// AUTO-REMOVED #include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunction.fwd.hh>

// Utility Headers
#include <utility/vector0.hh>
#include <core/types.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace rotamer_set {

//typedef utility::vector1< RotamerSetOP > RotamerSetVector;

class RotamerSubsets : public FixbbRotamerSets
{
public:
  typedef task::PackerTaskCOP PackerTaskCOP;

public:
  RotamerSubsets( FixbbRotamerSets & source, utility::vector0< int > const & rotamer_subset  );
  ~RotamerSubsets();

  virtual uint nrotamers() const;
  virtual uint nrotamers_for_moltenres( uint ) const;

  virtual uint total_residue() const;

  virtual uint nmoltenres() const;

  virtual
  uint
  moltenres_2_resid( uint ) const;

  virtual
  uint
  resid_2_moltenres( uint ) const;

  virtual
  uint
  moltenres_for_rotamer( uint ) const;

  virtual
  uint
  res_for_rotamer( uint ) const;

  virtual
  core::conformation::ResidueCOP
  rotamer( uint ) const;

  virtual
  core::conformation::ResidueCOP
  rotamer_for_moltenres( uint moltenres_id, uint rotamerid ) const;

  virtual
  uint
  nrotamer_offset_for_moltenres( uint ) const;

  virtual
  RotamerSetCOP
  rotamer_set_for_residue( uint resid ) const;

  virtual
  RotamerSetOP
  rotamer_set_for_residue( uint resid );

  virtual
  RotamerSetCOP
  rotamer_set_for_moltenresidue( uint moltenresid ) const;

  virtual
  RotamerSetOP
  rotamer_set_for_moltenresidue( uint moltenresid );

  RotamerSetVector::const_iterator begin()
  { return set_of_rotamer_sets_.begin(); }

  RotamerSetVector::const_iterator end()
  { return set_of_rotamer_sets_.end(); }

  /// convert rotid in full rotamer enumeration into rotamer id on its source residue
  virtual
  uint
  rotid_on_moltenresidue( uint rotid ) const;

  /// convert moltenres rotid to id in full rotamer enumeration
  virtual
  uint
  moltenres_rotid_2_rotid( uint moltenres, uint moltenresrotid ) const;

private:
  void update_offset_data();


protected:

  virtual
  utility::vector1< uint > const &
  resid_2_moltenres_vector() const {
    return resid_2_moltenres_;
  }

  virtual
  utility::vector1< uint > const &
  moltenres_2_resid_vector() const {
    return moltenres_2_resid_;
  }

private:
  uint nmoltenres_;
  uint total_residue_;

  uint nrotamers_;

  RotamerSetVector set_of_rotamer_sets_;
  utility::vector1< uint > resid_2_moltenres_;
  utility::vector1< uint > moltenres_2_resid_;
  utility::vector1< uint > nrotamer_offsets_;

   // originating moltenres for a particular rotamer in the enumeration of all rotamers
  utility::vector1< uint > moltenres_for_rotamer_;
  utility::vector1< uint > nrotamers_for_moltenres_;

};

} // namespace rotamer_set
} // namespace pack
} // namespace core


#endif // INCLUDED_core_pack_RotamerSet_RotamerSets_HH