FixbbLinkingRotamerSimAnnealer.hh

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// vi: set ts=2 noet:
//
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/// @file   core/pack/annealer/FixbbLinkingRotamerSimAnnealer.hh
/// @brief  Packer's standard annealer class declaration
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_annealer_FixbbLinkingRotamerSimAnnealer_hh
#define INCLUDED_core_pack_annealer_FixbbLinkingRotamerSimAnnealer_hh

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

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

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

#include <core/pack/rotamer_set/RotamerSets.fwd.hh>
#include <core/pack/rotamer_set/RotamerSet.fwd.hh>
#include <core/pack/rotamer_set/RotamerLinks.fwd.hh>

namespace core {
namespace pack {
namespace annealer {

class FixbbLinkingRotamerSimAnnealer;

class FixbbLinkingRotamerSimAnnealer : public RotamerAssigningAnnealer
{
public:
  typedef interaction_graph::InteractionGraphBaseOP InteractionGraphBaseOP;
  typedef rotamer_set::RotamerSetsCOP RotamerSetsCOP;
  typedef rotamer_set::RotamerSetCOP RotamerSetCOP;
  typedef rotamer_set::RotamerLinksOP   RotamerLinksOP;
  typedef rotamer_set::RotamerLinksCOP  RotamerLinksCOP;

public:
  FixbbLinkingRotamerSimAnnealer(
    utility::vector0<int> & rot_to_pack,
    ObjexxFCL::FArray1D_int & bestrotamer_at_seqpos,
    core::PackerEnergy & bestenergy,
    bool start_with_current, // start simulation with current rotamers
    InteractionGraphBaseOP ig,
    FixbbRotamerSetsCOP rotamer_sets,
    ObjexxFCL::FArray1_int & current_rot_index,
    bool calc_rot_freq,
    ObjexxFCL::FArray1D< core::PackerEnergy > & rot_freq,
    RotamerLinksCOP rotamer_links
  );

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


  virtual ~FixbbLinkingRotamerSimAnnealer();

  /// @brief sim_annealing for fixed backbone design mode
  void run();

 private:
  void
  setup_rotamer_links( RotamerLinksCOP rotamer_links );

  InteractionGraphBaseOP ig_;
  FixbbLinkingRotamerSimAnnealer(const FixbbLinkingRotamerSimAnnealer& rhs);
  RotamerLinksOP rotamer_links_;
};

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

#endif