Protocol.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 relax_initialization_protocols
/// @brief initialization protocols for relax
/// @detailed
///   Contains currently: Classic Abinitio
///
///
/// @author Oliver Lange
/// @author James Thompson
/// @author Mike Tyka


#ifndef INCLUDED_protocols_abinitio_Protocol_hh
#define INCLUDED_protocols_abinitio_Protocol_hh


// Unit Headers
#include <protocols/abinitio/Protocol.fwd.hh>

// Package Headers
#include <protocols/moves/Mover.hh>
#include <protocols/evaluation/PoseEvaluator.hh>
#include <core/io/silent/silent.fwd.hh>
#include <protocols/abinitio/KinematicControl.hh>
#include <core/scoring/ScoreFunction.hh>

// Project Headers
// AUTO-REMOVED #include <protocols/moves/BoolMover.hh>
#include <protocols/checkpoint/CheckPointer.hh>
#include <utility/vector1.hh>
#include <utility/exit.hh>


namespace protocols {
namespace abinitio {

class Protocol : public moves::Mover {
public:
  typedef Mover BaseClass;
  //  typedef utility::vector1 < core::pose::Pose > StructureStore;

  Protocol();
  ~Protocol() {};

  virtual
  void init( core::pose::Pose const& ) {};
    /*{
    bInitialized_ = true;
    };*/

  void
  set_evaluation( evaluation::MetaPoseEvaluatorOP ev );

  void
  add_evaluation( evaluation::PoseEvaluatorOP ev );

  void
  evaluate_pose( core::pose::Pose &pose, std::string tag, core::io::silent::SilentStruct &pss) const;

  evaluation::MetaPoseEvaluatorOP evaluator() {
    if ( !evaluator_ ) {
      evaluator_ = new evaluation::MetaPoseEvaluator;
    }
    return evaluator_;
  }

  virtual void output_debug_structure( core::pose::Pose & pose, std::string prefix );

  void set_kinematics( abinitio::KinematicControlOP kc ) {
    kinematic_control_ = kc;
  }

  abinitio::KinematicControl const& kinematics() {
    runtime_assert( kinematic_control_ );
    return *kinematic_control_;
  }

  virtual bool start_from_centroid() const {
    return true;
  }

  virtual bool return_centroid() const {
    return return_centroid_;
  }

  virtual void return_centroid( bool setting ) {
    return_centroid_ = setting;
  }

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

  //  virtual StructureStore const& structure_store() const {
  //return structure_store_;
  //  }

//  virtual StructureStore& structure_store() {
//    return structure_store_;
//  }

  void set_fullatom_scorefxn( core::scoring::ScoreFunctionOP sfxn ) {
    scorefxn_fa_ = sfxn;
  }

  void set_centroid_scorefxn( core::scoring::ScoreFunctionOP sfxn ) {
    scorefxn_centroid_ = sfxn;
  }

  void set_silentout_file_name( std::string str ) {
    silentout_file_name_ = str;
  }

  core::scoring::ScoreFunctionOP fullatom_scorefxn() {
    return scorefxn_fa_;
  }

  core::scoring::ScoreFunctionOP centroid_scorefxn() {
    return scorefxn_centroid_;
  }

  static void register_options();

private:
  checkpoint::CheckPointer checkpoints_;

public:
  virtual checkpoint::CheckPointer &get_checkpoints() { return checkpoints_; }


private:
  evaluation::MetaPoseEvaluatorOP evaluator_;
  abinitio::KinematicControlOP kinematic_control_;
  //@brief initialized_ is true if init() has been called, false otherwise.
  //  bool bInitialized_;

  //  StructureStore structure_store_;

  core::scoring::ScoreFunctionOP scorefxn_fa_; //might be NULL
  core::scoring::ScoreFunctionOP scorefxn_centroid_;

  bool return_centroid_;

  //fast fix until the new JobDist/Mover is introduced:
  std::string silentout_file_name_;

};

}
}

#endif