MPI_LoopHashRefine_Master.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 protocols/loophash/MPI_LoopHashRefine_Master.hh
/// @brief
/// @author Mike Tyka

#ifndef INCLUDED_protocols_loophash_MPI_LoopHashRefine_Master_hh
#define INCLUDED_protocols_loophash_MPI_LoopHashRefine_Master_hh

#include <protocols/wum/SilentStructStore.hh>
#include <protocols/wum/MPI_WorkUnitManager.hh>
#include <protocols/loophash/MPI_LoopHashRefine.hh>
// AUTO-REMOVED #include <protocols/loophash/LoopHashSampler.fwd.hh>
// AUTO-REMOVED #include <protocols/loophash/LocalInserter.fwd.hh>

#include <core/types.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh>
#include <utility/vector1.hh>
#include <core/io/silent/SilentStruct.fwd.hh>
// AUTO-REMOVED #include <core/io/silent/ProteinSilentStruct.hh>
#include <string>
#include <vector>

namespace protocols {
namespace loophash {


class MPI_LoopHashRefine_Master: public MPI_LoopHashRefine {
public:
  MPI_LoopHashRefine_Master( core::Size my_emperor,
                             core::Size master_rank ):
    MPI_LoopHashRefine( 'M' ),
    my_emperor_( my_emperor ),
    master_rank_( master_rank )
    {
      set_defaults();
    }

  virtual ~MPI_LoopHashRefine_Master(){};

  void set_defaults();

public:
  virtual void go();

protected: // overloaded functions

  virtual void init();

  virtual void process_inbound_wus();

  virtual void process_outbound_wus();

protected: // Added functions

  void create_loophash_WUs( const core::io::silent::SilentStructOP &start_struct );

  void add_relax_batch( protocols::wum::SilentStructStore &start_decoys );

  void check_library_expiry_dates();

  void load_sample_weight();

  virtual bool add_structure_to_library( core::io::silent::SilentStruct &pss, std::string add_algorithm = "" );

  void report_structure_to_emperor(  core::io::silent::SilentStructOP &ss ) ;

  void report_structure_to_emperor(  core::io::silent::SilentStruct &pss ) ;

  core::Real ev_objective_function( core::io::silent::SilentStructOP &ss );

protected: // Accesors

  core::Size master_rank(){ return master_rank_; }

  core::Size my_emperor(){ return my_emperor_; }
private:

  // parameters
  core::Size max_loophash_per_structure_;
  core::Size batch_relax_chunks_;
  core::Size batch_relax_absolute_max_;
  core::Size outbound_wu_buffer_size_;
  core::Size loophash_split_size_;
  core::Size library_expiry_time_;
  core::Size expire_after_rounds_;
  bool       mpi_master_save_score_only_;
  // local store
  protocols::wum::SilentStructStore  to_be_relaxed_;

  // sampling weight (is not constant!)
  std::string sample_weight_str_;

  // static settings
  const core::Size my_emperor_;
  const core::Size master_rank_;

  std::string objective_function;
};



} // namespace loops
} // namespace protocols



#endif