SidechainMCMover.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
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/// @file protocols/simple_moves/sidechain_moves/SidechainMCMover.hh
/// @brief definition of SidechainMCMover class and functions
/// @author Colin A. Smith (colin.smith@ucsf.edu)


#ifndef INCLUDED_protocols_simple_moves_sidechain_moves_SidechainMCMover_hh
#define INCLUDED_protocols_simple_moves_sidechain_moves_SidechainMCMover_hh

// Unit Headers
#include <protocols/simple_moves/sidechain_moves/SidechainMover.hh>
#include <protocols/simple_moves/sidechain_moves/SidechainMCMover.fwd.hh>
#include <protocols/canonical_sampling/MetropolisHastingsMover.fwd.hh>
#include <core/pack/interaction_graph/SimpleInteractionGraph.fwd.hh>

// Protocols Headers
#include <protocols/moves/Mover.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>


// Core Headers
// AUTO-REMOVED #include <core/pack/task/TaskFactory.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <numeric/random/random.hh>


#include <core/pack/dunbrack/RotamerLibrary.fwd.hh>
#include <core/pack/dunbrack/RotamerLibraryScratchSpace.fwd.hh>

// Utility Headers
#include <utility/tag/Tag.fwd.hh>

// AUTO-REMOVED #include <utility/vector0.hh>
// AUTO-REMOVED #include <utility/vector1.hh>
// AUTO-REMOVED #include <numeric/conversions.hh>

#include <core/scoring/ScoreFunction.hh>
#include <utility/vector1.hh>

#ifdef WIN32
  #include <core/conformation/Residue.hh>
#endif


namespace protocols {
namespace simple_moves {
namespace sidechain_moves {


/// @brief class for non-discrete side chain sampling using Dunbrack rotamer probabilities/distributions
class SidechainMCMover : public protocols::simple_moves::sidechain_moves::SidechainMover {

public:
//
  /// @brief default constructor
  SidechainMCMover();

  /// @brief constructor with user provided rotamer library
  SidechainMCMover(
    core::pack::dunbrack::RotamerLibrary const & rotamer_library
  );

  ~SidechainMCMover();

  void
  show_counters( std::ostream & out );

  void
  setup( core::scoring::ScoreFunctionCOP sfxn );

  //parser stuff
  protocols::moves::MoverOP clone() const;
  protocols::moves::MoverOP fresh_instance() const;
  void parse_my_tag( utility::tag::TagPtr const tag, protocols::moves::DataMap &, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const & );

  /// @brief apply a sidechain move to a Pose object
  void
  apply(
    core::pose::Pose & pose
  );

  virtual std::string get_name() const;

  void
  set_ntrials( core::Size ntrial ){
    ntrials_ = ntrial;
  };

  core::Size
  ntrials(){
    return  ntrials_;
  }

  void
  set_temperature( core::Real temp ){
    temperature_ = temp;
  }

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

  void
  set_inherit_scorefxn_temperature( bool inherit_scorefxn_temperature )
  {
    inherit_scorefxn_temperature_ = inherit_scorefxn_temperature;
  }

  bool
  inherit_scorefxn_temperature() const
  {
    return inherit_scorefxn_temperature_;
  }

  void
  set_scorefunction( core::scoring::ScoreFunction const & sfxn ){
    sfxn_ = sfxn;
  }

  core::scoring::ScoreFunction &
  scorefunction(){
    return sfxn_;
  }

  virtual
  void
  initialize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover,
    core::Size cycle   //non-zero if trajectory is restarted
  );

  virtual
  core::Real
  last_proposal_density_ratio()
  {
    return 1;
  }

  virtual
  bool
  is_multi_trial()
  {
    return true;
  }

  virtual
  core::Real
  last_inner_score_temperature_delta()
  {
    return (score_post_apply_-score_pre_apply_)/temperature_;
  }

  virtual
  protocols::canonical_sampling::MetropolisHastingsMoverAP
  metropolis_hastings_mover()
  {
    return metropolis_hastings_mover_;
  }

  virtual
  void
  set_metropolis_hastings_mover(
    protocols::canonical_sampling::MetropolisHastingsMoverAP metropolis_hastings_mover
  )
  {
    metropolis_hastings_mover_ = metropolis_hastings_mover;
  }


private:

  bool pass_metropolis( core::Real delta_energy , core::Real last_proposal_density_ratio );

  void
  perturb_chi(numeric::random::RandomGenerator Rand,
              core::Real max_deviation,
              utility::vector1<core::Real> & current_chi,
              utility::vector1<core::Real> & new_chi
  );

  //ek for fast sidechain sampling and internal mc trials
  utility::vector1< core::conformation::ResidueOP > current_;
  utility::vector1< core::conformation::ResidueOP > previous_;
  utility::vector1< core::conformation::ResidueOP > best_;
  core::Real temperature_;
  core::Size ntrials_;
  core::Real best_energy_;
  core::Real current_energy_;
  core::scoring::ScoreFunction sfxn_;
  bool inherit_scorefxn_temperature_;
  core::pack::interaction_graph::SimpleInteractionGraphOP ig_;
  core::Real accepts_;
  core::Real current_ntrial_;
  core::Real score_pre_apply_;
  core::Real score_post_apply_;
  protocols::canonical_sampling::MetropolisHastingsMoverAP metropolis_hastings_mover_;

}; //SidechainMCMover


} // sidechain_moves
} // simple_moves
} // protocols

#endif