FixbbCoupledRotamerSimAnnealer.hh

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//
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/// @file   core/pack/annealer/FixbbCoupledRotamerSimAnnealer.hh
/// @brief  Packer's standard annealer class declaration
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_annealer_FixbbCoupledRotamerSimAnnealer_hh
#define INCLUDED_core_pack_annealer_FixbbCoupledRotamerSimAnnealer_hh

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

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


namespace core {
namespace pack {
namespace annealer {

class FixbbCoupledRotamerSimAnnealer;

class FixbbCoupledRotamerSimAnnealer : public RotamerAssigningAnnealer
{
public:
  typedef interaction_graph::InteractionGraphBaseOP InteractionGraphBaseOP;
  typedef rotamer_set::RotamerSetsCOP RotamerSetsCOP;
  typedef rotamer_set::RotamerSetCOP RotamerSetCOP;
  typedef rotamer_set::RotamerCouplingsOP   RotamerCouplingsOP;
  typedef rotamer_set::RotamerCouplingsCOP  RotamerCouplingsCOP;

public:
  FixbbCoupledRotamerSimAnnealer(
    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,
    RotamerCouplingsCOP rotamer_couplings
  );

  FixbbCoupledRotamerSimAnnealer(
    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,
    RotamerCouplingsCOP rotamer_couplings
  );


  virtual ~FixbbCoupledRotamerSimAnnealer();

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

 private:
  void
  setup_rotamer_couplings( RotamerCouplingsCOP rotamer_couplings );

  InteractionGraphBaseOP ig_;
  FixbbCoupledRotamerSimAnnealer(const FixbbCoupledRotamerSimAnnealer& rhs);
  RotamerCouplingsOP rotamer_couplings_;
};

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

#endif