MPIPool_ConvergenceCheck.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.
// (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.

#ifndef INCLUDED_protocols_canonical_sampling_mc_convergence_checks_MPIPool_ConvergenceCheck_hh
#define INCLUDED_protocols_canonical_sampling_mc_convergence_checks_MPIPool_ConvergenceCheck_hh
#include <protocols/moves/MonteCarloExceptionConverge.hh>
#include <protocols/canonical_sampling/mc_convergence_checks/Pool_ConvergenceCheck.hh>
#include <protocols/canonical_sampling/mc_convergence_checks/MPIPool_ConvergenceCheck.fwd.hh>
// AUTO-REMOVED #include <core/io/silent/SilentFileData.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <core/pose/Pose.hh>

#include <utility/vector1.hh>

//Auto Headers
#include <platform/types.hh>
#include <core/types.hh>
#include <core/chemical/AA.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/chemical/ResidueTypeSet.fwd.hh>
#include <core/conformation/Conformation.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/conformation/signals/XYZEvent.fwd.hh>
#include <core/id/AtomID.fwd.hh>
#include <core/id/DOF_ID.fwd.hh>
#include <core/id/NamedAtomID.fwd.hh>
#include <core/id/NamedStubID.fwd.hh>
#include <core/id/TorsionID.fwd.hh>
#include <core/io/silent/SilentEnergy.hh>
#include <core/io/silent/SilentFileData.fwd.hh>
#include <core/io/silent/SilentStruct.fwd.hh>
#include <core/io/silent/SilentStruct.hh>
#include <core/io/silent/silent.fwd.hh>
#include <core/kinematics/AtomTree.fwd.hh>
#include <core/kinematics/FoldTree.fwd.hh>
#include <core/kinematics/Jump.fwd.hh>
#include <core/kinematics/Stub.fwd.hh>
#include <core/pose/PDBInfo.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/pose/datacache/ObserverCache.fwd.hh>
#include <core/pose/metrics/PoseMetricContainer.fwd.hh>
#include <core/pose/signals/ConformationEvent.fwd.hh>
#include <core/pose/signals/DestructionEvent.fwd.hh>
#include <core/pose/signals/EnergyEvent.fwd.hh>
#include <core/pose/signals/GeneralEvent.fwd.hh>
#include <core/scoring/Energies.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/constraints/Constraint.fwd.hh>
#include <core/scoring/constraints/ConstraintSet.fwd.hh>
#include <protocols/evaluation/PoseEvaluator.fwd.hh>
#include <protocols/evaluation/PoseEvaluator.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>
#include <protocols/moves/MonteCarloExceptionConverge.fwd.hh>
#include <protocols/toolbox/DecoySetEvaluation.fwd.hh>
#include <protocols/toolbox/DecoySetEvaluation.hh>
#include <utility/down_cast.hh>
#include <utility/vector1.fwd.hh>
#include <utility/vector1_bool.hh>
#include <utility/vectorL.fwd.hh>
#include <utility/vectorL.hh>
#include <utility/vectorL_Selector.hh>
#include <utility/vectorL_bool.hh>
#include <utility/excn/EXCN_Base.hh>
#include <utility/excn/Exceptions.hh>
#include <utility/pointer/ReferenceCount.fwd.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <utility/pointer/access_ptr.fwd.hh>
#include <utility/pointer/access_ptr.hh>
#include <utility/pointer/owning_ptr.functions.hh>
#include <utility/pointer/owning_ptr.fwd.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/signals/BufferedSignalHub.fwd.hh>
#include <utility/signals/BufferedSignalHub.hh>
#include <utility/signals/Link.fwd.hh>
#include <utility/signals/Link.hh>
#include <utility/signals/LinkUnit.fwd.hh>
#include <utility/signals/LinkUnit.hh>
#include <utility/signals/SignalHub.fwd.hh>
#include <utility/signals/SignalHub.hh>
#include <numeric/xyzMatrix.fwd.hh>
#include <numeric/xyzVector.fwd.hh>
#include <ObjexxFCL/Dimension.fwd.hh>
#include <ObjexxFCL/Dimension.hh>
#include <ObjexxFCL/DimensionExpression.hh>
#include <ObjexxFCL/DynamicIndexRange.fwd.hh>
#include <ObjexxFCL/DynamicIndexRange.hh>
#include <ObjexxFCL/FArray.fwd.hh>
#include <ObjexxFCL/FArray.hh>
#include <ObjexxFCL/FArray1.fwd.hh>
#include <ObjexxFCL/FArray1.hh>
#include <ObjexxFCL/FArray1D.fwd.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <ObjexxFCL/FArray2.fwd.hh>
#include <ObjexxFCL/FArray2.hh>
#include <ObjexxFCL/FArray2D.fwd.hh>
#include <ObjexxFCL/FArray2P.fwd.hh>
#include <ObjexxFCL/FArray2P.hh>
#include <ObjexxFCL/FArray3.fwd.hh>
#include <ObjexxFCL/FArray3.hh>
#include <ObjexxFCL/FArray3D.fwd.hh>
#include <ObjexxFCL/FArrayInitializer.fwd.hh>
#include <ObjexxFCL/FArrayInitializer.hh>
#include <ObjexxFCL/FArraySection.fwd.hh>
#include <ObjexxFCL/FArraySection.hh>
#include <ObjexxFCL/FArrayTraits.fwd.hh>
#include <ObjexxFCL/FArrayTraits.hh>
#include <ObjexxFCL/IndexRange.fwd.hh>
#include <ObjexxFCL/IndexRange.hh>
#include <ObjexxFCL/InitializerSentinel.hh>
#include <ObjexxFCL/Observer.fwd.hh>
#include <ObjexxFCL/Observer.hh>
#include <ObjexxFCL/ObserverMulti.hh>
#include <ObjexxFCL/ObserverSingle.hh>
#include <ObjexxFCL/ProxySentinel.hh>
#include <ObjexxFCL/SetWrapper.fwd.hh>
#include <ObjexxFCL/Star.fwd.hh>
#include <ObjexxFCL/Star.hh>
#include <ObjexxFCL/proxy_const_assert.hh>
#include <algorithm>
#include <cassert>
#include <cmath>
#include <cstddef>
#include <cstdio>
#include <cstdlib>
//#include <execinfo.h>
#include <iosfwd>
#include <limits>
#include <map>
#include <ostream>
#include <sstream>
#include <string>
#include <vector>
#include <basic/MetricValue.fwd.hh>
#include <basic/datacache/BasicDataCache.fwd.hh>
#include <boost/bind.hpp>
#include <boost/function.hpp>





namespace protocols {
namespace canonical_sampling {
namespace mc_convergence_checks {


class MPIPool_RMSD : public Pool_RMSD {

public:

static core::Size master_node_;

MPIPool_RMSD( std::string silent_file );

  /**
void register_options();

void set_defaults_from_cmdline();
  **/

void send_update(
  int const receiving_rank,
  int const message_type
);

void field_message(
  int& sending_rank,
  int& message_type
);

void farray_to_string(
  ObjexxFCL::FArray2D<double>& xyz,
  std::string& string
);

void string_to_farray(
  ObjexxFCL::FArray2D<double>& xyz,
  std::string& string,
  int xyz_u1,
  int xyz_u2
);

void set_transition_threshold(
  core::Real threshold
);

void set_discovered_out( std::string new_out );

std::string get_discovered_out();

  /**
void broadcast_new_coords(
  ObjexxFCL::FArray2D<double>& xyz,
  std::string& tag
);
  **/

bool trajectories_finished();

void finalize();

void master_go();

bool is_master_node();


core::Size evaluate_and_add(
  core::pose::Pose const& pose,
  std::string& best_decoy,
  core::Real& best_rmsd,
  core::Real transition_threshold
);



private:
  core::Size trajectories_finished_;
  core::Size pool_size_;
  core::Size new_structures_;
  core::Size rank_;
  core::Size npes_;
  core::Real transition_threshold_;
  std::string new_decoys_out_;

  //  static bool options_registered_;


  void initialize();

  void increment_pool_size( core::Real new_structures );

  void send_newest_xyz(
    core::Size num_to_get,
    int const receiving_rank
  );

  void send_xyz(
    ObjexxFCL::FArray2D<double>& xyz,
    std::string& tag,
    core::Size rank
  );

  core::Size get_pool_diff(core::Size rank);

  void receive_newest_xyz(
    core::Size num_to_get,
    int const sending_rank
  );

  void receive_xyz(
    ObjexxFCL::FArray2D<double>& xyz,
    std::string& tag,
    core::Size rank
  );

  void send_accepted(bool truefalse, core::Size rank);
  bool receive_is_accepted(core::Size rank);

  //int pool_status();

};

} //mc_convergence_checks
} //moves
} //protocols

#endif