CanonicalSamplingMover.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.

/// @file
/// @brief
/// @author
/// @author

#ifndef INCLUDED_protocols_canonical_sampling_CanonicalSamplingMover_HH
#define INCLUDED_protocols_canonical_sampling_CanonicalSamplingMover_HH

// AUTO-REMOVED #include <protocols/canonical_sampling/CanonicalSamplingMover.fwd.hh>

// AUTO-REMOVED #include <core/scoring/ScoreFunction.hh>
#include <core/pose/Pose.hh>

// AUTO-REMOVED #include <protocols/moves/MoverContainer.hh>
#include <protocols/canonical_sampling/mc_convergence_checks/Pool_ConvergenceCheck.hh>

// AUTO-REMOVED #include <protocols/loops/Loop.hh>
// AUTO-REMOVED #include <protocols/loops/Loops.hh>

#include <protocols/loops/Loops.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/MoverContainer.fwd.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>




namespace protocols {
namespace canonical_sampling {

using namespace core;


class CanonicalSamplingMover: public moves::Mover{

public:
  static void register_options();

  CanonicalSamplingMover();

  CanonicalSamplingMover(core::scoring::ScoreFunctionOP sfxn,
                         protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD_OP ptr,
                         int ntrial);

  void add_mover(protocols::moves::MoverOP m,core::Real weight);

  std::string get_ABGEO_string( core::pose::Pose & pose, protocols::loops::Loops & loop);

  void ntrials(int ntrial);

  void set_defaults_from_cmdline();

  void set_temp(core::Real temperature);

  core::Real get_temp() {return temperature_;};

  void set_interval_pose_dump(int p_interval);

  void set_interval_data_dump(int d_interval);

  void set_scorefunction(core::scoring::ScoreFunctionOP sfxn);

  void detailed_balance(bool truefalse);
  bool detailed_balance() const { return detailed_balance_; };

  core::Real transition_threshold() const {return transition_threshold_; };

  void use_MPI_sync_pools(bool truefalse);
  bool use_MPI_sync_pools() const {return MPI_synchronize_pools_; };

  void use_MPI_bcast( bool truefalse );
  bool use_MPI_bcast() const { return MPI_bcast_; };

  void use_hierarchical_clustering( bool truefalse );
  bool use_hierarchical_clustering() const { return use_hierarchical_clustering_; };

  void output_only_cluster_transitions(bool truefalse);

  void set_poolrmsd(protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD_OP ptr);

  virtual void apply(core::pose::Pose & pose);
  virtual std::string get_name() const;

private:

  core::Real periodic_range( core::Real a, core::Real x);

  void dump_xtc_format_decoy(
     std::ostream& os,
     core::pose::Pose const& pose,
     loops::Loops const& loop_to_dump
  );


  void dump_decoy_or_score(
     std::ostream& os,
     core::pose::Pose const& pose,
     core::Size i_trial,
     std::string const& jobname,
     loops::Loops const& loop_to_dump,
     bool score_only = false
  );

  void setup_constraints(core::pose::Pose & pose);

  protocols::moves::MonteCarloOP mc_;
  core::scoring::ScoreFunctionOP sfxn_;
  moves::RandomMoverOP randmove_;
  protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD_OP pool_rms_;

  core::Size interval_posedump_;
  core::Size interval_transitiondump_;
  core::Size ntrials_;
  bool detailed_balance_;
  bool MPI_synchronize_pools_;
  bool MPI_bcast_;
  bool use_hierarchical_clustering_;
  bool save_loops_only_;
  bool dump_loops_only_;
  bool output_only_cluster_transition_;
  core::Real transition_threshold_;
  core::Real temperature_;

  static bool options_registered_;
  bool ramp_temperature_;
  bool boinc_mode_;

};

}
}

#endif //  INCLUDED_protocols_canonical_sampling_CanonicalSamplingMover_HH