ConformerSwitchMover.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 ConformerSwitchMover.cc
/// @brief code for the conformer switch mover in ensemble docking
/// @author Sid Chaudhury


#ifndef INCLUDED_protocols_docking_ConformerSwitchMover_hh
#define INCLUDED_protocols_docking_ConformerSwitchMover_hh

// Unit headers

#include <protocols/docking/ConformerSwitchMover.fwd.hh>


// Package headers
#include <protocols/moves/Mover.hh>
#include <protocols/docking/DockingEnsemble.fwd.hh>
// AUTO-REMOVED #include <protocols/docking/DockFilters.hh>

#include <core/types.hh>

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

//Option key includes

// ObjexxFCL Headers

// C++ Headers
#include <map>
#include <string>

// Utility Headers
#include <utility/pointer/ReferenceCount.hh>

#include <protocols/docking/DockFilters.fwd.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace docking {

/// @brief this mover does the conformer swap in RosettaDock's ensemble docking.  It takes
/// in a multi-model PDB file as an ensemble, and does swaps conformers by superpositioning
/// over interface residues, and selects a conformer based on a partition function using
/// a ScoreFunction.
class ConformerSwitchMover : public moves::Mover {

public:

  //default constructor
  ConformerSwitchMover();

  //constructor with arguments
  ConformerSwitchMover(
    protocols::docking::DockingEnsembleOP ensemble,
    bool random_conformer=false
  );

  virtual void apply( core::pose::Pose & pose );

  void switch_conformer(
    core::pose::Pose & pose,
    core::Size conf_num
  );

  virtual std::string get_name() const;
  void set_temperature( core::Real temp_in );

  void set_random_confomer( bool rand ) { random_conformer_ = rand; }
  core::Real get_temperature() const {return temperature_;}
  bool use_random_conformer() const {return random_conformer_;}

private:

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

  bool random_conformer_;
  core::Real temperature_;
  utility::vector1< core::Real > prob_table_;
  protocols::docking::DockingEnsembleOP ensemble_;
  protocols::docking::DockingLowResFilterOP lowres_filter_;
}; //mover

std::ostream &operator<< (std::ostream &os, ConformerSwitchMover const &mover);

} // docking

} // rosetta


#endif