MPI_Relax.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/loops/LoopHashMap.cc
/// @brief
/// @author Mike Tyka


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

#include <protocols/wum/MPI_Relax.hh>

#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueTypeSet.hh>

#include <core/import_pose/pose_stream/MetaPoseInputStream.hh>
#include <core/import_pose/pose_stream/util.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/SilentStructFactory.hh>
#include <core/io/silent/SilentStruct.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/relax.OptionKeys.gen.hh>
#include <basic/options/option.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/ScoreFunction.hh>
#include <basic/Tracer.hh>
#include <protocols/relax/FastRelax.hh>
#include <protocols/relax/util.hh>
#include <protocols/wum/SilentStructStore.hh>



namespace protocols {
namespace wum {


static basic::Tracer TR("MPI_Relax");

void
MPI_Relax::init_master(){
  // Open input stream
  TR << "Opening input streams! " << std::endl;
  input_ = core::import_pose::pose_stream::streams_from_cmd_line();

}


bool
MPI_Relax::fill_outbound_queue()
{
  using namespace basic::options;
  using namespace basic::options::OptionKeys;

  TR << "Reading in structures..." << std::endl;

  core::chemical::ResidueTypeSetCAP rsd_set;
  if ( option[ in::file::fullatom ]() ) {
    rsd_set = core::chemical::ChemicalManager::get_instance()->residue_type_set( "fa_standard" );
  } else {
    rsd_set = core::chemical::ChemicalManager::get_instance()->residue_type_set( "centroid" );
  }

  core::Size count = 0;
  while( input_.has_another_pose() && ( outbound().size() < max_out_queue_size_ ) ) {
    TR << "Reading in pose: " << count << std::endl;
    core::pose::Pose pose;
    input_.fill_pose( pose, *rsd_set );

    TR << "Adding pose: " << count << std::endl;

    WorkUnitBaseCOP base_cop = work_unit_list().get_work_unit("relax");
    WorkUnit_MoverWrapperOP new_wu = dynamic_cast<  WorkUnit_MoverWrapper* >( &(*(base_cop->clone())));
    if( !new_wu ){
      TR << "ERROR ERROR ERROR" << std::endl;
      continue;
    }
    new_wu->decoys().add( pose );
    outbound().add( new_wu );
    count ++;
  }
  TR << "Added " << count << " workunits to outbound queue" << std::endl;

  if( count == 0) return false;

  return true;
}


void MPI_Relax::register_work_units(){
  TR << "Register movers..." << std::endl;
  protocols::moves::MoverOP relax_pose = protocols::relax::generate_relax_from_cmd();
  WorkUnit_MoverWrapperOP wu_relax = new WorkUnit_MoverWrapper( relax_pose );
  work_unit_list().register_work_unit( "relax", wu_relax );
}


void
MPI_Relax::init_slave(){
  TR << "MPI_Relax slave. " << std::endl;
}

void
MPI_Relax::process_outbound_wus_master(){
  // just make sure the queue stays full
  fill_outbound_queue();
}


void
MPI_Relax::process_inbound_wus_master(){
  using namespace basic::options;
  using namespace basic::options::OptionKeys;

  while( inbound().size() > 0 )
  {
    WorkUnitBaseOP  next_wu =  inbound().pop_next();

    WorkUnit_SilentStructStore* structure_wu = dynamic_cast<  WorkUnit_SilentStructStore * > ( (WorkUnitBase*) (&(*next_wu)) );

    if ( structure_wu == NULL ){
      TR << "Cannot save structural data for WU: " << std::endl;
      next_wu->print( std::cout );
    } else {
      TR << "Saving decoy store.. " << std::endl;
      SilentStructStore &decoys = structure_wu->decoys();
      if( decoys.size() == 0 ){
        TR << "ERROR: WU did not contain any structures. " << std::endl;
      }else{
        core::io::silent::SilentFileData sfd;
        std::string filename = option[ OptionKeys::out::file::silent ]();

        for( SilentStructStore::const_iterator it = decoys.begin();
             it != decoys.end();
             ++it )
        {
          sfd.write_silent_struct( (*(*it)), filename );
        }
      }

    }


  }



}




}
}