TryRotamers.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 protocols/protein_interface_design/movers/TryRotamers.hh
/// @author Sarel Fleishman (sarelf@u.washington.edu), Jacob Corn (jecorn@u.washington.edu)

#ifndef INCLUDED_protocols_protein_interface_design_movers_TryRotamers_hh
#define INCLUDED_protocols_protein_interface_design_movers_TryRotamers_hh

#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/filters/Filter.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <core/scoring/ScoreFunction.hh> /// EVIL
#include <core/pack/rotamer_set/RotamerSet.hh> /// EVIL

#include <utility/vector1.hh>


namespace protocols {
namespace protein_interface_design {
namespace movers {

class TryRotamers : public protocols::moves::Mover
{
public:
  typedef core::scoring::ScoreFunctionCOP ScoreFunctionCOP;
  typedef core::scoring::ScoreFunction ScoreFunction;
  typedef core::pose::Pose Pose;
  typedef core::conformation::Residue Residue;
  typedef core::pack::rotamer_set::RotamerSetOP RotamerSetOP;

public:
  TryRotamers();
  TryRotamers( core::Size resnum,
    core::scoring::ScoreFunction const& scorefxn,
    protocols::filters::Filter const& final_filter,
    core::Size explosion = 0, // rotamer explosion
    core::Size jump_num = 1,
    bool clash_check = false
  );

  /// @param jump_num The jump number of the interface. 0 for no interface
  /// @note Pass everything through the final filter (True Filter)
  TryRotamers( core::Size resnum,
    core::scoring::ScoreFunction const& scorefxn,
    core::Size explosion = 0, // rotamer explosion
    core::Size jump_num = 1,
    bool clash_check = false
  );


  /// EVIL
  core::pack::rotamer_set::RotamerSetOP rotamer_set() { return rotset_ ; }

  /// EVIL
  void get_rotamer_set( core::pack::rotamer_set::RotamerSetOP const & rs ){
    rotset_ = rs;
    rotamer_it_ = begin();
  }

  // for direct access
  void set_resnum( core::Size const r ) { resnum_ = r; }

  /// EVIL
  void set_scorefxn( core::scoring::ScoreFunctionCOP scorefxn ){ scorefxn_ = scorefxn; }

  void apply( core::pose::Pose & pose );
  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 & );
  core::pack::rotamer_set::Rotamers::const_iterator begin() const { return rotset_->begin(); }
  core::pack::rotamer_set::Rotamers::const_iterator end() const { return rotset_->end(); }

  protocols::moves::MoverOP clone() const { return( protocols::moves::MoverOP( new TryRotamers( *this ) ) ); }
  protocols::moves::MoverOP fresh_instance() const { return protocols::moves::MoverOP( new TryRotamers ); }
  virtual ~TryRotamers();
private:
  core::scoring::ScoreFunctionCOP scorefxn_;
  core::pack::rotamer_set::Rotamers::const_iterator rotamer_it_;
  core::pack::rotamer_set::RotamerSetOP rotset_;
  core::Size resnum_;
  core::Size jump_num_;
  bool clash_check_;
  bool automatic_connection_; // should TryRotamers decide on the foldtree on its own? default true
  core::Size explosion_; // rotamer explosion
  protocols::filters::FilterOP final_filter_; // filter. Defaults to TrueFilter
  utility::vector1< core::Size > shove_residues_; // a list of residues for which to use the shove_bb atom type, so that backbone atoms might clash.
};


} //movers
} // protein_interface_design
} // protocols


#endif /*INCLUDED_protocols_protein_interface_design_movers_TryRotamers_HH*/