FASTERAnnealer.hh

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// 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/pack/annealer/FASTERAnnealer.hh
/// @brief
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_annealer_FASTERAnnealer_hh
#define INCLUDED_core_pack_annealer_FASTERAnnealer_hh

// Unit headers
#include <core/pack/annealer/FASTERAnnealer.fwd.hh>

// Package headers
#include <core/types.hh>
#include <core/pack/annealer/RotamerAssigningAnnealer.hh>
#include <core/pack/interaction_graph/FASTERInteractionGraph.fwd.hh>
#include <core/pack/rotamer_set/FixbbRotamerSets.fwd.hh>

// Utility headers
#include <utility/vector0.hh>

// Objexx Headers
#include <ObjexxFCL/FArray1D.hh>
#include <ObjexxFCL/FArray2D.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace annealer {

class FASTERAnnealer : public RotamerAssigningAnnealer
{
public:
  typedef RotamerAssigningAnnealer parent;
  typedef rotamer_set::FixbbRotamerSetsCOP FixbbRotamerSetsCOP;

public:
  FASTERAnnealer(
    ObjexxFCL::FArray1D_int & bestrotamer_at_seqpos,
    core::PackerEnergy & bestenergy,
    bool start_with_current, // start simulation with current rotamers
    interaction_graph::FASTERInteractionGraphOP ig,
    FixbbRotamerSetsCOP rotamer_sets,
    ObjexxFCL::FArray1_int & current_rot_index,
    bool calc_rot_freq,
    ObjexxFCL::FArray1D< core::PackerEnergy > & rot_freq
  );

  virtual ~FASTERAnnealer();

  void run();

private:
  void iBR();
  void trySeveral_ciBRs();
  void ciBR();
  void sBR();
  void dBR();
  void finalize_output();

  void run_quench_cycles();

  void reset_recent_network_state_history();
  void note_current_network_state( ObjexxFCL::FArray1_int const & netstate );
  bool stuck_in_network_state_loop();
  int pick_rotamer_for_node( int node );
  int pick_a_rotamer_for_sBR();
  void shuffle_sBR_rotamers();

  int hash_recent_history( int history_index );

public:
  void set_ciBR_only( bool setting );
  void set_num_sa_trajectories( int setting );
  void set_sa_length_scale( Real setting );
  //void set_sBR_limit( int setting ); // -1 for "run until completion"
private:

  interaction_graph::FASTERInteractionGraphOP ig_;
  FixbbRotamerSetsCOP rotamer_sets_;
  int const num_nodes_;

  ObjexxFCL::FArray2D_int recent_network_state_history_;
  ObjexxFCL::FArray1D_int recent_history_hash_values_;
  ObjexxFCL::FArray1D_int recent_history_hash_count_;
  int recent_history_head_;
  int curr_in_recent_history_;
  bool netstate_duplicated_;

  static int const recent_history_size_ = 100;
  static int const hash_size_ = 2017; //prime

  int progress_through_sBR_;
  utility::vector0< int > sBR_rotamers_;

  bool ciBR_only_;
  int num_sa_trajectories_; // default of 5
  Real sa_inner_iterations_length_scale_; // default of 0.05
  int sBR_limit_;

  //ObjexxFCL::FArray1D_int moltenres_2_resid_;
  //ObjexxFCL::FArray1D_int moltenres_rotoffsets_;
  //ObjexxFCL::FArray2D_int rot_2_moltenres_;

};

}
}
}

#endif