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model_check.hh
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1 #ifndef OST_CONOP_MODEL_CHECK_HH
2 #define OST_CONOP_MODEL_CHECK_HH
3 
5 #include <ost/conop/diag.hh>
7 namespace ost { namespace conop {
8 
10 public:
12  Diagnostics& diags): lib_(lib), ent_(ent), diags_(diags),
13  checked_unk_res_(false), residues_(ent_.GetResidueList())
14  {}
15  void CheckForUnknownAtoms();
16  void CheckForCompleteness(bool require_hydrogens=false);
17  void CheckForNonStandard();
18  mol::AtomHandleList GetHydrogens();
19  mol::AtomHandleList GetZeroOccupancy();
20 
21 private:
22  CompoundLibPtr lib_;
23  mol::EntityHandle ent_;
24  Diagnostics& diags_;
25  bool checked_unk_res_;
26  mol::ResidueHandleList residues_;
27 };
28 
29 }} /* ost::conop */
30 #endif
#define DLLEXPORT_OST_CONOP
Protein or molecule.
std::vector< ResidueHandle > ResidueHandleList
boost::shared_ptr< CompoundLib > CompoundLibPtr
Definition: compound_lib.hh:31
Checker(CompoundLibPtr lib, const mol::EntityHandle &ent, Diagnostics &diags)
Definition: model_check.hh:11
std::vector< AtomHandle > AtomHandleList