RotamerSetBase.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   core/conformation/RotamerSetBase.hh
/// @brief  Abstract base class for a class that holds disembodied Residues (ie not contained within a Pose) as Rotamers
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)


#ifndef INCLUDED_core_conformation_RotamerSetBase_hh
#define INCLUDED_core_conformation_RotamerSetBase_hh

// Unit Headers
#include <core/conformation/RotamerSetBase.fwd.hh>

// Package Headers
#include <core/types.hh>
#include <core/conformation/AbstractRotamerTrie.fwd.hh>
#include <core/conformation/Residue.fwd.hh>

#ifdef WIN32
#include <core/conformation/AbstractRotamerTrie.hh> // WIN32 INCLUDE
#include <core/conformation/Residue.hh> // WIN32 INCLUDE
#endif

#include <basic/datacache/BasicDataCache.fwd.hh>

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

namespace core {
namespace conformation {

class RotamerSetBase : public utility::pointer::ReferenceCount
{
private: // typedefs
  typedef utility::pointer::ReferenceCount parent;

public: // typedefs
  typedef basic::datacache::BasicDataCache   BasicDataCache;
  typedef basic::datacache::BasicDataCacheOP BasicDataCacheOP;

public:
  RotamerSetBase();
  virtual ~RotamerSetBase();

  virtual
  Size
  get_n_residue_types() const = 0;

  virtual
  Size
  get_residue_type_begin( Size which_restype ) const = 0;

  virtual
  Size
  get_n_rotamers_for_residue_type( Size which_restype ) const = 0;


  /// @brief Rotamers i to i+j of all the same residue type are grouped together.
  /// This function returns the index of the residue type in a contiguous block
  /// of rotamers.  E.g. rotamers 100 to 120 might all be lysine rotamers, and might
  /// be the 8th residue type, with the first 7 residue types spanning rotamers 1 to 99.
  /// If new lysine rotamers are appended to the end of the rotamer set, they are
  /// considered to be in a separate residue type block.  Lysine rotamers 200 to 210 might
  /// be block 15 while lysine rotamers 100 to 120 are still block 7.
  virtual
  Size
  get_residue_type_index_for_rotamer( Size which_rotamer ) const = 0;

  virtual
  Size
  num_rotamers() const = 0;

  virtual
  Size resid() const = 0;

  virtual
  conformation::ResidueCOP
  rotamer( Size rot_id ) const = 0;

  /// @brief mutatable access to a single rotamer in the set.
  virtual
  conformation::ResidueOP
  nonconst_rotamer( Size rot_id ) = 0;

  virtual
  void
  store_trie( Size method_enum_id, AbstractRotamerTrieOP trie ) = 0;

  virtual
  AbstractRotamerTrieCOP
  get_trie( Size method_enum_id ) const = 0;

  /// @brief BasicDataCache indexed by enum in core/pack/rotamer_set/RotamerSetCacheableDataType.hh
  BasicDataCache &
  data();

  /// @brief BasicDataCache indexed by enum in core/pack/rotamer_set/RotamerSetCacheableDataType.hh
  BasicDataCache const &
  data() const;


private:
  // deny use of the copy constructor (no pass-by-value)
  RotamerSetBase( RotamerSetBase const & );

  /// @brief BasicDataCache indexed by enum in core/pack/rotamer_set/RotamerSetCacheableDataType.hh
  /// @warning DataCache must always be initialized with the number of cacheable
  ///  data types -- see the last enum entry.
  BasicDataCacheOP data_cache_;

};


} // namespace conformation
} // namespace core

#endif