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compute_holes_score.hh
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2 // vi: set ts=2 noet:
3 //
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9 
10 /// @file core/scoring/packing/compute_holes_score.hh
11 /// @brief Packing Score
12 /// @author Will Sheffler
13 
14 
15 #ifndef INCLUDED_core_scoring_packing_compute_holes_score_hh
16 #define INCLUDED_core_scoring_packing_compute_holes_score_hh
17 
18 
19 // AUTO-REMOVED #include <core/id/AtomID_Map.Pose.hh>
20 // AUTO-REMOVED #include <basic/options/option.hh>
21 // AUTO-REMOVED #include <core/pose/Pose.hh>
22 // AUTO-REMOVED #include <core/scoring/EnergyGraph.hh>
23 // you cannot #include yourself #include <core/scoring/packing/compute_holes_score.hh>
24 // AUTO-REMOVED #include <core/scoring/packing/HolesEnergy.hh>
27 //#include <core/scoring/ScoringManager.hh>
28 // AUTO-REMOVED #include <basic/prof.hh>
29 #include <iomanip>
30 #include <iostream>
31 #include <numeric/numeric.functions.hh>
32 // AUTO-REMOVED #include <numeric/xyz.functions.hh>
33 #include <numeric/xyzMatrix.hh>
34 #include <numeric/xyzVector.hh>
35 #include <utility/exit.hh>
36 // AUTO-REMOVED #include <utility/vector1.hh>
37 
38 #include <core/kinematics/Jump.hh>
39 #include <utility/vector1.hh>
40 
41 
42 namespace core {
43 namespace scoring {
44 namespace packing {
45 
46  /// the result class holding the three scores and the per-atom scores
48  public:
49  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
50  virtual ~HolesResult();
51  HolesResult() : score(0.0),decoy_score(0.0),resl_score(0.0),dec15_score(0.0) {}
54  };
55 
56  /// for the standard scores
59  pose::Pose const & pose
60  );
61 
62  Real
64  pose::Pose const & pose
65  );
66 
67  /// if you have custom parameters, or want per-atom scores for a specific score
68  /// result goes into the "score" field
71  pose::Pose const & pose,
72  HolesParams const & params
73  );
74 
75  /// computes the cartesian space derivative WRT the given params
78  pose::Pose const & pose,
79  HolesParams const & params,
81  );
82 
83 //////
84 
87  pose::Pose const & pose,
88  PoseBalls & pb,
89  HolesParams const & params,
91  );
92 
95  pose::Pose const & pose,
96  PoseBalls & pb,
97  HolesParams const & resl_params,
98  HolesParams const & dec_params,
99  HolesParams const & dec15_params,
100  bool use_cached_surfs = false,
101  std::string cmd = ""
102  );
103 
106  pose::Pose const & pose,
107  PoseBalls & pb
108  );
109 
112  pose::Pose const & pose,
113  HolesParams const & resl_params,
114  HolesParams const & dec_params,
115  HolesParams const & dec15_params
116  );
117 
120  pose::Pose const & pose,
121  PoseBalls & pb,
122  HolesParams const & params,
123  bool use_cached_surfs = false,
124  std::string cmd = ""
125  );
126 
129  pose::Pose const & pose,
130  std::string const & cmd
131  );
132 
133 
134 }
135 }
136 }
137 
138 #endif // INCLUDED_core_scoring_packing_compute_holes_score_HH