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Searched refs:pOb (Results 51 – 75 of 224) sorted by relevance

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/dports/science/openbabel/openbabel-3.1.1/src/ops/
H A Dopconfab.cpp68 virtual bool WorksWith(OBBase* pOb) const in WorksWith()
70 return dynamic_cast<OBMol*>(pOb) != nullptr; in WorksWith()
72 virtual bool Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*);
91 bool OpConfab::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv=nullptr) in Do() argument
93 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
H A Dopalign.cpp76 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith()
77 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion…
90 bool OpAlign::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv) in Do() argument
92 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
H A Dopisomorph.h50 virtual bool WorksWith(OBBase* pOb)const{ return dynamic_cast<OBMol*>(pOb)!=nullptr; } in WorksWith() argument
51 virtual bool Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*);
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dfingerprint.cpp134 bool FastSearch::Find(OBBase* pOb, vector<unsigned long>& SeekPositions, in Find() argument
145 _pFP->GetFingerprint(pOb,vecwords, _index.header.words * OBFingerprint::Getbitsperint()); in Find()
198 bool FastSearch::FindMatch(OBBase* pOb, vector<unsigned long>& SeekPositions, in FindMatch() argument
203 _pFP->GetFingerprint(pOb,vecwords, _index.header.words * OBFingerprint::Getbitsperint()); in FindMatch()
239 bool FastSearch::FindSimilar(OBBase* pOb, multimap<double, unsigned long>& SeekposMap, in FindSimilar() argument
243 _pFP->GetFingerprint(pOb,targetfp, _index.header.words * OBFingerprint::Getbitsperint()); in FindSimilar()
262 bool FastSearch::FindSimilar(OBBase* pOb, multimap<double, unsigned long>& SeekposMap, in FindSimilar() argument
278 _pFP->GetFingerprint(pOb,targetfp, _index.header.words * OBFingerprint::Getbitsperint()); in FindSimilar()
456 bool FastSearchIndexer::Add(OBBase* pOb, std::streampos seekpos) in Add() argument
463 if(_pFP->GetFingerprint(pOb, vecwords, _nbits)) in Add()
H A Dobmolecformat.cpp154 OBBase* pOb = pConv->GetChemObject(); in WriteChemObjectImpl() local
156 OBMol* pmol = dynamic_cast<OBMol*> (pOb); in WriteChemObjectImpl()
171 ret = DoOutputOptions(pOb, pConv); in WriteChemObjectImpl()
179 OBReaction* pReact = dynamic_cast<OBReaction*> (pOb); in WriteChemObjectImpl()
183 delete pOb; in WriteChemObjectImpl()
187 bool OBMoleculeFormat::DoOutputOptions(OBBase* pOb, OBConversion* pConv) in DoOutputOptions() argument
191 ss << pOb->GetTitle() << " " << pConv->GetOutputIndex(); in DoOutputOptions()
192 pOb->SetTitle(ss.str().c_str()); in DoOutputOptions()
195 OBMol* pmol = dynamic_cast<OBMol*> (pOb); in DoOutputOptions()
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dpngformat.cpp149 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local
150 return WriteMolecule(pOb, pConv); in WriteChemObject()
169 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
170 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
213 bool PNGFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
328 bool PNGFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
374 bool ret = conv2.Write(pOb, &ss); in WriteMolecule()
H A Dboxformat.cpp56 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
57 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
65 bool BoxFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
68 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
115 bool BoxFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
117 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dxyzformat.cpp97 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
98 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
106 bool XYZFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
108 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
287 bool XYZFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
289 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dwlnformat.cpp122 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
130 bool WLNFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
132 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
H A Dcacaoformat.cpp60 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
61 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
70 bool CacaoFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
73 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
162 bool CacaoFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
164 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
313 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
319 bool CacaoInternalFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
321 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Ddmolformat.cpp65 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
66 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
74 bool DMolFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
77 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
174 bool DMolFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
176 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dghemicalformat.cpp62 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
63 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
71 bool GhemicalFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
74 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
205 bool GhemicalFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
207 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Drinchiformat.cpp76 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
77 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
85 bool ReactionInChIFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
105 bool ReactionInChIFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
107 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Ddlpolyformat.cpp284 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
285 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
292 bool DlpolyConfigFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
302 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
342 bool DlpolyConfigFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
349 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
416 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
423 bool DlpolyHISTORYFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
433 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
H A Dmmodformat.cpp64 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
65 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
73 bool MacroModFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
76 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
209 bool MacroModFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
211 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dpng2format.cpp54 bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
75 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local
98 OBMoleculeFormat::DoOutputOptions(pOb, pConv); in WriteChemObject()
101 _objects.push_back(pOb); in WriteChemObject()
158 bool PNG2Format::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
160 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dpainterformat.cpp97 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
108 bool PainterFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
110 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dacesformat.cpp64 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
99 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
108 bool AcesOutputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
111 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
265 bool AcesInputFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
267 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dopendxformat.cpp78 virtual bool ReadMolecule( OpenBabel::OBBase* pOb, OpenBabel::OBConversion* pConv );
79 virtual bool WriteMolecule( OpenBabel::OBBase* pOb, OpenBabel::OBConversion* pConv );
89 bool OBOpenDXCubeFormat::ReadMolecule( OBBase* pOb, OBConversion* pConv ) in ReadMolecule() argument
91 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
242 bool OBOpenDXCubeFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
244 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Drxnformat.cpp71 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
72 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
95 bool RXNFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
97 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
279 bool RXNFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
281 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A DPQSformat.cpp61 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
62 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
177 bool PQSFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
180 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule()
321 bool PQSFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
323 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
H A Dfingerprintformat.cpp112 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
126 bool FingerprintFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument
160 if(!pFP->GetFingerprint(pOb, fptvec, nbits)) in WriteMolecule()
166 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dobconversion.h236 int AddChemObject(OBBase* pOb);///< @brief Adds to internal array during input
260 bool Write(OBBase* pOb, std::ostream* pout=nullptr);
269 std::string WriteString(OBBase* pOb, bool trimWhitespace = false);
277 bool WriteFile(OBBase* pOb, std::string filePath);
290 bool Read(OBBase* pOb, std::istream* pin=nullptr);
303 bool ReadString(OBBase* pOb, std::string input);
313 bool ReadFile(OBBase* pOb, std::string filePath);
H A Doptransform.h43 virtual bool WorksWith(OBBase* pOb)const{ return dynamic_cast<OBMol*>(pOb)!=nullptr; } in WorksWith() argument
46 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion…
H A Dxml.h66 bool ReadXML(XMLBaseFormat* pFormat, OBBase* pOb);
232 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument
234 _pmol = dynamic_cast<OBMol*>(pOb); in ReadMolecule()
241 return _pxmlConv->ReadXML(this,pOb); in ReadMolecule()

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