LoopHashDiversifier.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/loophash/movers/LoopHashDiversifier.hh
/// @author Tim Jacobs

#ifndef INCLUDED_protocols_loophash_LoopHashDiversifier_hh
#define INCLUDED_protocols_loophash_LoopHashDiversifier_hh

#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/io/silent/SilentStruct.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/filters/Filter.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/relax/FastRelax.hh>
#include <protocols/relax/FastRelax.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/loophash/LoopHashLibrary.hh>
// AUTO-REMOVED #include <set>

#include <utility/vector1.hh>


namespace protocols {
namespace loophash {

using core::Real;
using core::Size;
using std::string;

class LoopHashDiversifier : public protocols::moves::Mover
{
public:
  LoopHashDiversifier();
  
  LoopHashDiversifier(
    LoopHashLibraryOP library,
    core::Real min_inter_ss_bbrms,
    core::Real max_inter_ss_bbrms,
    core::Real min_intra_ss_bbrms,
    core::Real max_intra_ss_bbrms,
    core::Real min_rms,
    core::Real max_rms,
    core::Size start_res,
    core::Size stop_res,
    core::Size window_size,
    core::Size max_radius,
    core::Size max_struct,
    core::Size num_iterations,
    core::Size num_try_div,
    bool ideal,
    bool filter_by_phipsi,
    protocols::filters::FilterOP cenfilter,
    protocols::filters::FilterOP ranking_cenfilter,
    core::scoring::ScoreFunctionOP scorefxn_cen_cst,
    core::scoring::ScoreFunctionOP scorefxn_rama_cst
  );

  void apply( core::pose::Pose & pose );
//  core::pose::PoseOP get_additional_output();

  virtual std::string get_name() 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 &
  );
  protocols::moves::MoverOP clone() const { return( protocols::moves::MoverOP( new LoopHashDiversifier( *this ) ) ); }
  protocols::moves::MoverOP fresh_instance() const { return protocols::moves::MoverOP( new LoopHashDiversifier ); }
  virtual ~LoopHashDiversifier();

  Real min_inter_ss_bbrms() const;
  void min_inter_ss_bbrms( Real const min_inter_ss_bbrms );
  Real max_inter_ss_bbrms() const;
  void max_inter_ss_bbrms( Real const max_inter_ss_bbrms );
  
  Real min_intra_ss_bbrms() const;
  void min_intra_ss_bbrms( Real const min_intra_ss_bbrms );
  Real max_intra_ss_bbrms() const;
  void max_intra_ss_bbrms( Real const max_intra_ss_bbrms );
  
  Real min_rms() const;
  void min_rms( Real const min_rms );
  Real max_rms() const;
  void max_rms( Real const max_rms );
  
  Size num_iterations() const;
  void num_iterations( Size const num_iterations );
  
  Size num_try_div() const;
  void num_try_div( Size const num_try_div );

  utility::vector1< Size > loop_sizes() const;
  void add_loop_size( Size const loop_size );

  void cenfilter( protocols::filters::FilterOP cenfilter );
  void ranking_cenfilter( protocols::filters::FilterOP filter ){ ranking_cenfilter_ = filter; }
  protocols::filters::FilterOP ranking_cenfilter() const{ return ranking_cenfilter_; }

private:
  // loopsampler
  utility::vector1< Size > loop_sizes_;
  LoopHashLibraryOP library_;

  //torsion-angle rmsd for residue windows that span two pieces of secondary structure
  Real min_inter_ss_bbrms_, max_inter_ss_bbrms_;
  
  //torsion-angle rmsd for residue windows that are a single pieces of secondary structure
  Real min_intra_ss_bbrms_, max_intra_ss_bbrms_;
  
  //Anstrom Rmsd cuttofs for loophash generated structures
  Real min_rms_, max_rms_;
  
  //Residues to loophash over
  Size start_res_, stop_res_;

  //loophash window size & loophash fragment size
  Size window_size_;

  //max loophash radius
  Size max_radius_;
  
  //Max models to create in loophash (number of fragment tried is 200x this)
  Size max_struct_;
  
  //Number of loophash runs to execute
  Size num_iterations_;
  
  //Number of loophash runs to try in each execution
  Size num_try_div_;
  
  // should we save space and assume structure is ideal?
  bool ideal_, filter_by_phipsi_;
  
  //cen actually prune decoys based on the filter's apply function.
  protocols::filters::FilterOP cenfilter_, ranking_cenfilter_;
  
  core::scoring::ScoreFunctionOP scorefxn_cen_cst_, scorefxn_rama_cst_;

  // structure store
  std::vector< std::pair< Real, core::io::silent::SilentStructOP > > all_structs_;
};


} // loophash
} // protocols


#endif /*INCLUDED_protocols_loophash_movers_LoopHashDiversifier_HH*/