FlexbbSimAnnealer.hh

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/// @file   protocols/flexpack/annealer/FlexbbSimAnnealer
/// @brief
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_protocols_flexpack_annealer_FlexbbSimAnnealer_hh
#define INCLUDED_protocols_flexpack_annealer_FlexbbSimAnnealer_hh

/// Unit headers
#include <protocols/flexpack/annealer/FlexbbSimAnnealer.fwd.hh>

/// Package headers
#include <protocols/flexpack/interaction_graph/FlexbbInteractionGraph.fwd.hh>
#include <protocols/flexpack/rotamer_set/FlexbbRotamerSets.fwd.hh>

/// Project headers
#include <core/pack/annealer/SimAnnealerBase.hh>

#include <utility/vector1.fwd.hh>



namespace protocols {
namespace flexpack {
namespace annealer {

class FlexbbSimAnnealer : public core::pack::annealer::SimAnnealerBase
{
public:
  typedef core::pack::annealer::SimAnnealerBase parent;
  typedef core::Size Size;
  typedef core::PackerEnergy PackerEnergy;

public:
  FlexbbSimAnnealer(
    ObjexxFCL::FArray1D_int & bestrotamer_at_seqpos,
    PackerEnergy & bestenergy,
    bool start_with_current, // start simulation with current rotamers
    interaction_graph::FlexbbInteractionGraphOP ig,
    rotamer_set::FlexbbRotamerSetsCOP rotsets,
    ObjexxFCL::FArray1D_int & current_rot_index,
    bool calc_rot_freq,
    ObjexxFCL::FArray1D< PackerEnergy > & rot_freq
  );

  virtual ~FlexbbSimAnnealer();

  void run();

protected:

  Size
  pick_a_rotamer(
    Size outercycle,
    Size innercycle,
    Size cycle_number,
    utility::vector1< Size > & accessible_state_list
  ) const;

  bool
  pass_metropolis_multiple_nodes_changing(
    PackerEnergy previous_fragmentE,
    PackerEnergy deltaE,
    Size num_changing_nodes
  ) const;

private:

  interaction_graph::FlexbbInteractionGraphOP ig_;
  rotamer_set::FlexbbRotamerSetsCOP rotsets_;

  FlexbbSimAnnealer(const FlexbbSimAnnealer & rhs);

};


}
}
}

#endif