LoopHashMoverWrapper.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.
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// (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/LoopHashMoverWrapper.hh
/// @author Sarel Fleishman (sarelf@u.washington.edu)

#ifndef INCLUDED_protocols_loophash_LoopHashMoverWrapper_hh
#define INCLUDED_protocols_loophash_LoopHashMoverWrapper_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 LoopHashMoverWrapper : public protocols::moves::Mover
{
public:
  LoopHashMoverWrapper();

  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 LoopHashMoverWrapper( *this ) ) ); }
  protocols::moves::MoverOP fresh_instance() const { return protocols::moves::MoverOP( new LoopHashMoverWrapper ); }
  virtual ~LoopHashMoverWrapper();

  Real min_bbrms() const;
  void min_bbrms( Real const min_bbrms );
  Real max_bbrms() const;
  void max_bbrms( Real const max_bbrms );

  Real min_rms() const;
  void min_rms( Real const min_rms );
  Real max_rms() const;
  void max_rms( Real const max_rms );

  Size max_nstruct() const;
  void max_nstruct( Size const max_nstruct );

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

  void cenfilter( protocols::filters::FilterOP cenfilter );
  void fafilter( protocols::filters::FilterOP fafilter );
  void ranking_fafilter( protocols::filters::FilterOP ranking_fafilter );
  void ranking_cenfilter( protocols::filters::FilterOP filter ){ ranking_cenfilter_ = filter; }
  protocols::filters::FilterOP ranking_cenfilter() const{ return ranking_cenfilter_; }
  void relax_mover( protocols::relax::FastRelaxOP relax_mover );

private:
  // loopsampler
  utility::vector1< Size > loop_sizes_;
  LoopHashLibraryOP library_;
  protocols::relax::FastRelaxOP fastrelax_;         // the relax mover (will be applied in batches)

  // params
  Real min_bbrms_, max_bbrms_, min_rms_, max_rms_;  // loophash centroid generation params
  Size start_res_, stop_res_, max_struct_, max_radius_, max_struct_per_radius_;                       // residues to loophash over
  Size max_nstruct_;                                // maximum number of residues per position to generate
  Size ncentroid_, nfullatom_;                      // number of structures to carry over to subsequent stages
  Size batch_size_;                                 // batch relax batch size
  protocols::filters::FilterOP cenfilter_, ranking_cenfilter_, fafilter_, ranking_fafilter_; // cen/fafilter actually prune decoys based on the filter's apply function. ranking_fa_filter uses the filter's report_sm method to rank and report the best decoys

  // prefiltering
  core::Size nprefilter_;
  core::scoring::ScoreFunctionOP prefilter_scorefxn_;

  // structure store
  bool ideal_, filter_by_phipsi_;  // should we save space and assume structure is ideal?
  std::vector< std::pair< Real, core::io::silent::SilentStructOP > > all_structs_;
  core::Real sample_weight_const_; //dflt 1.0 ; sets the same sample weight throughout the pose
};


} // loophash
} // protocols


#endif /*INCLUDED_protocols_loophash_movers_LoopHashMoverWrapper_HH*/