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RRComparer.hh
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3 //
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9 
10 /// @file src/protocols/rotamer_recovery/RRComparer.hh
11 /// @author Matthew O'Meara (mattjomeara@gmail.com)
12 
13 #ifndef INCLUDED_protocols_rotamer_recovery_RRComparer_hh
14 #define INCLUDED_protocols_rotamer_recovery_RRComparer_hh
15 
16 // Unit Headers
17 #include <protocols/rotamer_recovery/RRComparer.fwd.hh>
18 
19 // Project Headers
20 #include <core/types.hh>
21 // AUTO-REMOVED #include <core/pose/Pose.hh>
22 
23 // Utility headers
24 #include <utility/pointer/ReferenceCount.hh>
25 
26 // C++ Headers
27 // AUTO-REMOVED #include <ostream>
28 
29 #include <core/conformation/Residue.fwd.hh>
30 #include <core/pose/Pose.fwd.hh>
31 #include <utility/vector1.hh>
32 
33 
34 namespace protocols {
35 namespace rotamer_recovery {
36 
37 ///@brief The comparison functionality for the rotamer recovery test
38 ///
39 /// Besides implementing the interface given in the base class
40 /// RRComparer each RRComparer should have an entry in the conevience
41 /// RotamerRecovery constructor so its use can be indicated by name.
42 class RRComparer : public utility::pointer::ReferenceCount {
43 
44 public: // constructors destructors
45  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
46  virtual ~RRComparer();
47 
48 // RRComparer();
49 //
50 // ~RRComparer();
51 //
52 // RRComparer( RRComparer const & src );
53 
54 public: // public interface
55 
56  virtual
57  std::string
58  get_name() const = 0;
59 
60  virtual
61  std::string
62  get_parameters() const = 0;
63 
64  virtual
65  void
66  set_recovery_threshold(
67  core::Real const recovery_threshold) = 0;
68 
69  virtual
70  bool
71  measure_rotamer_recovery(
72  core::pose::Pose const & pose1,
73  core::pose::Pose const & pose2,
74  core::conformation::Residue const & res1,
75  core::conformation::Residue const & res2,
76  core::Real & score,
77  bool & recovered ) = 0;
78 
79 };
80 
81 class RRComparerRotBins : public RRComparer {
82 
83 public: // constructors destructors
84 
85  RRComparerRotBins();
86 
87  ~RRComparerRotBins();
88 
89  RRComparerRotBins( RRComparerRotBins const & );
90 
91 public: // public interface
92 
93  virtual
94  std::string
95  get_name() const;
96 
97  virtual
98  std::string
99  get_parameters() const;
100 
101  virtual
102  void
103  set_recovery_threshold(
104  core::Real const recovery_threshold);
105 
106  virtual
107  bool
108  measure_rotamer_recovery(
109  core::pose::Pose const & pose1,
110  core::pose::Pose const & pose2,
111  core::conformation::Residue const & res1,
112  core::conformation::Residue const & res2,
113  core::Real & score,
114  bool & recovered);
115 
116 private: // data members
117 
118  core::Real recovery_threshold_;
119 
120 };
121 
122 class RRComparerChiDiff : public RRComparer {
123 
124 public: // constructors destructors
125 
126  RRComparerChiDiff();
127 
128  ~RRComparerChiDiff();
129 
130  RRComparerChiDiff( RRComparerChiDiff const & );
131 
132 public: // public interface
133 
134  virtual void set_recovery_threshold( core::Real const setting );
135 
136  virtual
137  std::string
138  get_name() const;
139 
140  virtual
141  std::string
142  get_parameters() const;
143 
144  virtual
145  bool
146  measure_rotamer_recovery(
147  core::pose::Pose const & pose1,
148  core::pose::Pose const & pose2,
149  core::conformation::Residue const & res1,
150  core::conformation::Residue const & res2,
151  core::Real & score,
152  bool & recovered);
153 
154 private: // data members
155  core::Real tolerance_;
156 
157 };
158 
159 } // rotamer_recovery
160 } // protocols
161 
162 #endif // include guard
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