MultiCoolAnnealer.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.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   core/pack/annealer/MultiCoolAnnealer.hh
/// @brief  Multiple low-temperature cooling cycles annealer class declaration
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_annealer_MultiCoolAnnealer_hh
#define INCLUDED_core_pack_annealer_MultiCoolAnnealer_hh

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

/// Package headers
#include <core/pack/annealer/RotamerAssigningAnnealer.hh>

#include <core/pack/interaction_graph/InteractionGraphBase.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>

/// ObjexxFCL headers
#include <ObjexxFCL/FArray1D.hh>
#include <ObjexxFCL/FArray2D.hh>

#include <utility/vector0.hh>
#include <utility/vector1.hh>



namespace core {
namespace pack {
namespace annealer {


class MultiCoolAnnealer : public RotamerAssigningAnnealer
{
public:
  MultiCoolAnnealer(
    task::PackerTaskCOP task,
    utility::vector0<int> & rot_to_pack,
    ObjexxFCL::FArray1D_int & bestrotamer_at_seqpos,
    core::PackerEnergy & bestenergy,
    bool start_with_current, // start simulation with current rotamers
    interaction_graph::InteractionGraphBaseOP ig,
    FixbbRotamerSetsCOP rotamer_sets,
    ObjexxFCL::FArray1_int & current_rot_index,
    bool calc_rot_freq,
    ObjexxFCL::FArray1D< core::PackerEnergy > & rot_freq
  );

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

  virtual ~MultiCoolAnnealer();
  void run();


 private:

  void cool();
  void run_quench(
    ObjexxFCL::FArray1D_int & state_on_node,
    ObjexxFCL::FArray1D_int & best_state_on_node,
    core::PackerEnergy & best_energy,
    int num_cycles );

  void run_constant_temp_rotamer_substitutions(
    ObjexxFCL::FArray1D_int & state_on_node,
    ObjexxFCL::FArray1D_int & best_state_on_node,
    core::PackerEnergy & best_energy,
    int num_cycles
  );

  void store_top_energy(
    ObjexxFCL::FArray1D_int const & state_on_node,
    core::PackerEnergy energy );

  /// @brief unimplemented, private copy ctor -- uncopyable
  MultiCoolAnnealer( MultiCoolAnnealer const & rhs);
  /// @brief unimplemented, private assignment operator -- uncopyable
  MultiCoolAnnealer const & operator = ( MultiCoolAnnealer const & rhs );

private:

  static core::PackerEnergy const uninitialized_energy;

  interaction_graph::InteractionGraphBaseOP ig_;
  //std::vector<int> rot_to_pack_;

  //static int top_to_keep_static;

  ObjexxFCL::FArray1D_int nsteps_for_rot_;
  int nsteps_;
  Size top_to_keep;
  ObjexxFCL::FArray2D_int top_netstates_;
  ObjexxFCL::FArray1D< core::PackerEnergy > energy_top_;
  core::PackerEnergy worst_top_energy_;
  int which_netstate_worst_top_;
  int num_top_kept_;

};

}// namespace annealer
}// namespace pack
}// namespace core

#endif