19 #ifndef OST_CONOP_RULE_BASED_HH
20 #define OST_CONOP_RULE_BASED_HH
27 namespace ost {
namespace conop {
40 lib_(compound_lib), fix_element_(true), strict_hydrogens_(false),
49 Processor(bf, at, cn, aa, ch, zo), lib_(compound_lib), fix_element_(fe),
50 strict_hydrogens_(sh), unk_res_treatment_(ur),
51 unk_atom_treatment_(ua)
57 return unk_res_treatment_;
61 return unk_atom_treatment_;
71 return strict_hydrogens_;
75 strict_hydrogens_ = flag;
78 unk_res_treatment_ =
action;
82 unk_atom_treatment_ =
action;
88 virtual String ToString()
const;
100 void _CheckLib()
const;
104 bool strict_hydrogens_;
boost::shared_ptr< RuleBasedProcessor > RuleBasedProcessorPtr
#define DLLEXPORT_OST_CONOP
boost::shared_ptr< Processor > ProcessorPtr
boost::shared_ptr< Diagnostics > DiagnosticsPtr
void SetStrictHydrogens(bool flag)
void SetUnkResidueTreatment(ConopAction action)
boost::shared_ptr< CompoundLib > CompoundLibPtr
boost::shared_ptr< Compound > CompoundPtr
ConopAction GetUnkAtomTreatment() const
mol::AtomHandleList DLLIMPORT GetUnknownAtoms(mol::ResidueHandle res, CompoundPtr compound)
returns all atoms not listed in the specifictaion of compound
bool GetStrictHydrogens() const
virtual ProcessorPtr Copy() const
RuleBasedProcessor(CompoundLibPtr compound_lib)
std::vector< AtomHandle > AtomHandleList
ConopAction GetUnkResidueTreatment() const
RuleBasedProcessor(CompoundLibPtr compound_lib, bool fe, bool sh, ConopAction ur, ConopAction ua, bool bf, bool at, bool cn, bool aa, bool ch, ConopAction zo)
bool GetFixElement() const
void SetUnkAtomTreatment(ConopAction action)
void SetFixElement(bool flag)