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IRCollection.hh
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3 //
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9 
10 /// @file IRCollection.hh
11 /// @brief class declaration for collections of inverse rotamers
12 /// @author havranek
13 
14 
15 #ifndef INCLUDED_protocols_motifs_IRCollection_hh
16 #define INCLUDED_protocols_motifs_IRCollection_hh
17 
24 #include <core/types.hh>
25 #include <core/pose/Pose.fwd.hh>
26 #include <utility/vector1.hh>
27 
28 #include <map>
29 
30 //Auto Headers
31 namespace protocols {
32 namespace motifs {
33 
35 
36 public:
37  IRCollection();
38  IRCollection( core::pose::Pose & pose, MotifLibrary & motifs, utility::vector1< core::Size > const & build_sites );
39 
40  core::Size nirotamers() const;
41 
42  void find_closest_backbone( core::pose::Pose & pose, protocols::loops::LoopsOP const flexible_positions,
43  utility::vector1< core::Size > & closest_pos, utility::vector1< core::Real > & closest_rmsd );
44 
45  void incorporate_motifs( core::pose::Pose & pose, protocols::loops::LoopsOP const flexible_positions );
46 
47  void try_for_more( core::pose::Pose & pose,
48  protocols::loops::LoopsOP const flexible_positions,
49  std::map< core::Size, MotifCOP > setpos,
50  std::map< core::Size, core::conformation::ResidueCOP > setpos_ir,
51  std::map< core::Size, bool > setpos_forward_info,
52  core::Size start_depth
53  );
54 
55  bool
57  core::pose::Pose & pose,
58  protocols::loops::LoopsOP flexible_regions,
59  std::map< core::Size, MotifCOP > & setpos,
60  std::map< core::Size, core::conformation::ResidueCOP > & setpos_ir,
61  std::map< core::Size, bool > & setpos_forward_info,
62  core::conformation::Residue const & this_rotamer,
63  core::Size const this_pos,
64  MotifCOP this_motif,
65  bool const this_forward_info
66  );
67 
70  std::map< core::Size, MotifCOP > & setpos,
71  std::map< core::Size, bool > & setpos_forward_info,
72  core::pose::Pose & pose
73  );
74 
76  void reset_unique_id() { unique_id_ = 0; };
78 
79 private:
85 };
86 
87 }
88 }
89 
90 #endif // INCLUDED_protocols_motifs_IRCollection