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AtrGrid.hh
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2 // vi: set ts=2 noet:
3 //
4 // (c) Copyright Rosetta Commons Member Institutions.
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6 // (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
7 // (c) For more information, see http://www.rosettacommons.org. Questions about this can be
8 // (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.
9 
10 /// @file src/protocols/ligand_docking/scoring_grid/AtrGrid.hh
11 /// @author Sam DeLuca
12 
13 #ifndef INCLUDED_protocols_qsar_scoring_grid_AtrGrid_hh
14 #define INCLUDED_protocols_qsar_scoring_grid_AtrGrid_hh
15 
18 
19 #include <utility/vector1.hh>
20 
21 
22 namespace protocols {
23 namespace qsar {
24 namespace scoring_grid {
25 
26 class AtrGrid : public SingleGrid
27 {
28 public:
29 
30  AtrGrid();
31  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center, core::Size const & ligand_chain_id_to_exclude);
32  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center);
33  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center, utility::vector1<core::Size> ligand_chain_ids_to_exclude);
34  /// @brief serialize the SingleGrid to a json_spirit object
35  virtual utility::json_spirit::Value serialize();
36  /// @brief deserialize a json_spirit object to a SingleGrid
37  virtual void deserialize(utility::json_spirit::mObject data);
38  void parse_my_tag(utility::tag::TagPtr const tag);
39 
40 private:
42  void set_ligand_rings(
43  core::conformation::Residue const & rsd,
44  utility::vector1<core::Size> ligand_chain_ids_to_exclude
45  );
46 
49  core::Real bb_; // score for clashes with a backbone atom
50  core::Real sc_; // score for clashes with a side-chain atom
51  core::Real ligand_; // score for clashes with a non-protein atom
52 };
53 
54 }
55 }
56 }
57 
58 #endif /* ATRGRID_CC_ */