MPI_LoopHashRefine_Emperor.cc

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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.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file protocols/loophash/MPI_LoopHashRefine_Emperor.cc
/// @brief
/// @author Mike Tyka

#define TRDEBUG TR.Debug

// MPI headers
#ifdef USEMPI
#include <mpi.h> //keep this first
#endif

#include <protocols/loophash/MPI_LoopHashRefine.hh>
#include <protocols/loophash/MPI_LoopHashRefine_Emperor.hh>
// AUTO-REMOVED #include <protocols/loophash/WorkUnit_LoopHash.hh>
#include <protocols/wum/WorkUnitBase.hh>
// AUTO-REMOVED #include <core/io/pdb/pose_io.hh>
// AUTO-REMOVED #include <core/pose/util.hh>
// AUTO-REMOVED #include <core/chemical/ChemicalManager.hh>
// AUTO-REMOVED #include <core/chemical/ResidueTypeSet.hh>

// AUTO-REMOVED #include <core/import_pose/pose_stream/MetaPoseInputStream.hh>
// AUTO-REMOVED #include <core/import_pose/pose_stream/util.hh>
// AUTO-REMOVED #include <core/io/silent/SilentFileData.hh>
// AUTO-REMOVED #include <core/io/silent/SilentStructFactory.hh>
#include <core/io/silent/SilentStruct.hh>
#include <core/io/silent/ProteinSilentStruct.hh>
#include <core/io/silent/BinaryProteinSilentStruct.hh>
// AUTO-REMOVED #include <basic/options/keys/in.OptionKeys.gen.hh>
// AUTO-REMOVED #include <basic/options/keys/out.OptionKeys.gen.hh>
// AUTO-REMOVED #include <basic/options/keys/relax.OptionKeys.gen.hh>
#include <basic/options/keys/lh.OptionKeys.gen.hh>
#include <basic/options/option.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunctionFactory.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunction.hh>
#include <basic/Tracer.hh>
#include <protocols/wum/SilentStructStore.hh>
#include <ObjexxFCL/format.hh>
/// ObjexxFCL headers
#include <ObjexxFCL/string.functions.hh>

#include <numeric/random/random.hh>

#ifndef _WIN32 // REQUIRED FOR WINDOWS
// AUTO-REMOVED #include <unistd.h>

#include <utility/vector1.hh>

#endif

using namespace ObjexxFCL;
using namespace ObjexxFCL::fmt;

namespace protocols {
namespace loophash {

using namespace protocols::wum;

static basic::Tracer TR("MPI.LHR.Emperor");

static numeric::random::RandomGenerator RG(1248321);  // <- Magic number, do not change it (and dont try and use it anywhere else)


void
MPI_LoopHashRefine_Emperor::set_defaults(){
  using namespace basic::options;
  using namespace basic::options::OptionKeys;

  set_max_lib_size( option[ OptionKeys::lh::max_emperor_lib_size]() );
  max_emperor_lib_round_ = option[ OptionKeys::lh::max_emperor_lib_round ]();
}


void
MPI_LoopHashRefine_Emperor::init(){
  // Are we resuming an old job ?
  if( mpi_resume() != "" ){
    TR << "Resuming job from IDENT:  " <<  mpi_resume() << std::endl;
    load_state( mpi_resume() );
  };

  // Emperors have different library rules!
  set_mpi_feedback( "add_n_replace" );

  TR << "STARTLIB: " << std::endl;
  print_library();
}

void
MPI_LoopHashRefine_Emperor::go()
{
  // initialize master (this is a virtual functino call and this function is overloaded by the children of this class)
  TR << "Init Master: " << mpi_rank() << std::endl;
  init();

  TR << "Emperor Node: Waiting for data ..." << std::endl;
  while(true){
    // process any incoming messages such as incoming
    TRDEBUG << "Emperor: processing msgs.." << std::endl;
    process_incoming_msgs();

    TRDEBUG << "Emperor: process incoming" << std::endl;
    process_inbound_wus();  // lets borrow a master's routine

    TRDEBUG << "Emperor: process outbound" << std::endl;
    process_outbound_wus();// lets borrow a master's routine

    // ok, we've done all our work, now wait until we hear from our slaves/masters
    process_incoming_msgs( true );

    print_stats_auto();
  }
}


void
MPI_LoopHashRefine_Emperor::process_inbound_wus(){
  if( inbound().size() > 0 ){
    TR << "Processing inbound WUs on emperor .." << std::endl;
  }

  while( inbound().size() > 0 )
  {
    WorkUnitBaseOP  next_wu =  inbound().pop_next();
    runtime_assert( next_wu );
    WorkUnit_SilentStructStoreOP structure_wu = dynamic_cast<  WorkUnit_SilentStructStore * > ( next_wu() );

    if ( structure_wu.get() == NULL ){
      TR << "Cannot save structural data for WU: " << std::endl;
      next_wu->print( TR );
      continue;
    }

    SilentStructStore &decoys = structure_wu->decoys();
    decoys.all_sort_silent_scores();
    if ( structure_wu->get_wu_type() == "resultpack" ){
      TR << "Emperor: receivd structures: " << decoys.size() << std::endl;
      // dump structures
      add_structures_to_library( decoys );
    } else
    if ( structure_wu->get_wu_type() == "getnewstruct" ){
      TR << "Emperor: received expired structures: " << decoys.size() << std::endl;
      // dump structures
      if( decoys.size() > 0 ){
        add_structures_to_library( decoys );
        // Always send back a structure so the master can continue its life.
        TR << "Sending a new random structure to master:" << structure_wu->last_received_from() << std::endl;
        // send back a random ssid. crude way to prevent interference from old returning structures on the master. really crude. sorry, this could be better i know.
        send_random_library_struct( structure_wu->last_received_from(), (core::Size) numeric::random::random_range(0,9999) );
        TR << "Done." << std::endl;
      }
    } else {
      TR.Error << "ERROR: Unknown workunit received. " << std::endl;
    }

  }

  save_state_auto();
  print_stats();
}



void
MPI_LoopHashRefine_Emperor::process_outbound_wus(){
}


// iterate through the structure store and add strucutres to the central library according to the algorithm specified or the default algorithm
bool
MPI_LoopHashRefine_Emperor::add_structures_to_library( SilentStructStore &new_structs, std::string add_algorithm ){
  using namespace basic::options;
  using namespace basic::options::OptionKeys;
  bool result = false;

  for( SilentStructStore::const_iterator it = new_structs.begin();
     it != new_structs.end(); ++it )
  {
    runtime_assert( *it );
    core::io::silent::SilentStruct *pss = &(*(*it));

    // Filter for max_emperor_lib_round_

    if( max_emperor_lib_round_ > 0 ){
      core::Size structure_round = (core::Size) pss->get_energy("round");
      if( structure_round > max_emperor_lib_round_ ) continue;
    }

    // add the structure if it passes energy and rms filters evaluated further down there
    runtime_assert( pss );
    pss->add_energy( "emperor_count",  pss->get_energy( "emperor_count" ) );
    bool local_result = add_structure_to_library( *pss, add_algorithm );
    result |= local_result;
  }

  // always dump *everything* returned to emperor!
  dump_structures( new_structs, false );

  limit_library();
  print_library();
  return result;
}


} // namespace loophash
} // namespace protocols