TopologyClaimer.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 TopologyBroker
/// @brief  top-class (Organizer) of the TopologyBroker mechanism
/// @detailed responsibilities:
/// @author Oliver Lange

// Unit Headers
#include <protocols/topology_broker/TopologyClaimer.hh>

// Package Headers
#include <protocols/topology_broker/Exceptions.hh>

// Project Headers
#include <protocols/topology_broker/weights/LargeFragWeight.hh>
#include <protocols/topology_broker/weights/SmoothFragWeight.hh>
#include <protocols/topology_broker/weights/SmallFragWeight.hh>
#include <protocols/topology_broker/weights/ConstAbinitioMoverWeight.hh>
#include <protocols/moves/MoverContainer.hh>

// Utility headers
#include <basic/Tracer.hh>

// C/C++ headers
#ifdef WIN32
#include <algorithm>
#include <iterator>
#endif

#include <vector>

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


static basic::Tracer tr("protocols.topo_broker",basic::t_info);

namespace protocols {
namespace topology_broker {

/// @details Auto-generated virtual destructor
TopologyClaimer::~TopologyClaimer() {}

using namespace core;

void TopologyClaimer::initialize_dofs( core::pose::Pose&, DofClaims const& init_dofs, DofClaims& failed_to_init ) {
  DofClaims my_claims;
  for ( DofClaims::const_iterator it = init_dofs.begin(), eit = init_dofs.end();
        it != eit; ++it ) {
    if ( (*it)->owner()==this ) {
      my_claims.push_back( *it );
    }
  }
  if ( my_claims.size() ) {
    tr.Warning << "[WARNING]" << type() << "did not initialize dofs as requested" << std::endl;
  }
  std::copy( my_claims.begin(), my_claims.end(), std::back_inserter( failed_to_init ) );
}

void TopologyClaimer::initialize_residues( core::pose::Pose&, SequenceClaimOP init_claim, DofClaims& failed_to_init ) {
  runtime_assert( init_claim->owner()==this );
  failed_to_init.push_back( init_claim );
  tr.Warning << "[WARNING]" << type() << "did not initialize residues as requested for claim..." << *init_claim << std::endl;
}

void TopologyClaimer::add_mover(
    moves::RandomMover& random_mover,
    core::pose::Pose const& pose,
    abinitio::StageID stageID, /* abinitio sampler stage */
    core::scoring::ScoreFunction const& /*scorefxn*/, /* scorefxn of this stage */
    core::Real progress /* progress within stage */
) {
  moves::MoverOP mover = get_mover( pose );
  if ( mover ) {
    random_mover.add_mover( mover, abinitio_mover_weight_->weight( stageID, progress ) );
  }
}

void TopologyClaimer::read_mover_weight( std::istream& is ) {
  std::string type;
  core::Real weight;
  is >> type >> weight;
  if ( type == "LargeStage" ) { //sample when ClassicAbinitio likes to have "large" fragments
    set_mover_weight( new weights::LargeFragWeight( weight ) );
  } else if ( type == "SmallStage" ) { //sample when ClassicAbinitio likes to have "small" fragments
    set_mover_weight( new weights::SmallFragWeight( weight ) );
  } else if ( type == "SmoothStage" ) { //sample when ClassicAbinitio likes to have "small" fragments
    set_mover_weight( new weights::SmoothFragWeight( weight ) );
  } else if ( type == "AllStage" ) { //always on
    set_mover_weight( new weights::ConstAbinitioMoverWeight( weight ) );
  } else {
    throw EXCN_Input( "weight can only by one of LargeStage, SmallStage or AllStage " );
  }
}

void TopologyClaimer::unknown_tag( std::string tag, std::istream& is ) const {
  std::string line; getline(is, line);
  throw EXCN_Input ("ERROR reading broker-setup. unknown tag: " + tag + " in line:\n " + tag + line + "\n");
}

void TopologyClaimer::read( std::istream& is ) {
  set_defaults();
  std::string tag;
  while ( is >> tag && tag != "END_CLAIMER" ) {
    if ( tag[ 0 ] == '#' ) {
      getline( is, tag );
      continue;
    }
    tr.Trace << "READ_SETUP: tag = " << tag << std::endl;
    if ( !read_tag( tag, is ) ) unknown_tag( tag, is );
  }
  init_after_reading();
}

bool TopologyClaimer::read_tag( std::string tag, std::istream& is ) {
  if ( tag == "LABEL" ) {
    is >> label_;
  } else return false;
  return true;
}

void TopologyClaimer::set_defaults() {
  label_ = type();
}

} //topology_broker
} //protocols