RotamerAssigningAnnealer.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.
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/// @file   core/pack/annealer/RotamerAssigningAnnealer.hh
/// @brief  Residue assigning annealer class declaration
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_annealer_RotamerAssigningAnnealer_hh
#define INCLUDED_core_pack_annealer_RotamerAssigningAnnealer_hh

// Unit Headers
#include <core/pack/annealer/RotamerAssigningAnnealer.fwd.hh>

// Package Headers
#include <core/pack/annealer/SimAnnealerBase.hh>
#include <core/pack/rotamer_set/RotamerSetsBase.fwd.hh>
#include <core/pack/rotamer_set/FixbbRotamerSets.fwd.hh>

// AUTO-REMOVED #include <ObjexxFCL/FArray1D.hh>

#include <utility/vector0.hh>

#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace annealer {

class RotamerAssigningAnnealer;

class RotamerAssigningAnnealer : public SimAnnealerBase
{
public:
  typedef rotamer_set::FixbbRotamerSetsCOP FixbbRotamerSetsCOP;

public:
  RotamerAssigningAnnealer(
    int num_of_rot_to_pack,
    ObjexxFCL::FArray1D_int & bestrotamer_at_seqpos,
    core::PackerEnergy & bestenergy,
    bool start_with_current, // start simulation with current rotamers
    FixbbRotamerSetsCOP p_rotamer_set,
    ObjexxFCL::FArray1_int & current_rot_index,
    bool calc_rot_freq,
    ObjexxFCL::FArray1D< core::PackerEnergy > & rot_freq
  );

  RotamerAssigningAnnealer(
    utility::vector0< int > & rot_to_pack,
    int num_of_rot_to_pack,
    ObjexxFCL::FArray1D_int & bestrotamer_at_seqpos,
    core::PackerEnergy & bestenergy,
    bool start_with_current, // start simulation with current rotamers
    FixbbRotamerSetsCOP p_rotamer_set,
    ObjexxFCL::FArray1_int & current_rot_index,
    bool calc_rot_freq,
    ObjexxFCL::FArray1D< core::PackerEnergy > & rot_freq
  );

  virtual ~RotamerAssigningAnnealer();

  int pick_a_rotamer( int cycle );
  int pick_a_rotamer_for_node( int node ) const;

  void set_assign_state_to_all_nodes_immediately( bool setting );

protected:
  FixbbRotamerSetsCOP rotamer_sets() const;
  utility::vector0< int > const & rot_to_pack() const;

private:

  void setup_rots_for_node(
    FixbbRotamerSetsCOP rotamer_sets
  );

private:
  FixbbRotamerSetsCOP rotamer_sets_;
  utility::vector0< int > rot_to_pack_;
  utility::vector1< utility::vector1< int > > rots_for_nodes_;
  int current_to_pick_;
  int  n_assigned_at_start_;
  bool assign_state_to_all_nodes_immediately_;

};

} // ene namespace annealer
} // end namespace pack
} // end namespace core

#endif