/dports/science/openbabel/openbabel-3.1.1/src/ops/ |
H A D | opconfab.cpp | 68 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()
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H A D | opalign.cpp | 76 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()
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H A D | opisomorph.h | 50 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*);
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/dports/science/openbabel/openbabel-3.1.1/src/ |
H A D | fingerprint.cpp | 134 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()
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H A D | obmolecformat.cpp | 154 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()
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/dports/science/openbabel/openbabel-3.1.1/src/formats/ |
H A D | pngformat.cpp | 149 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()
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H A D | boxformat.cpp | 56 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()
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H A D | xyzformat.cpp | 97 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()
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H A D | wlnformat.cpp | 122 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()
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H A D | cacaoformat.cpp | 60 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()
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H A D | dmolformat.cpp | 65 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()
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H A D | ghemicalformat.cpp | 62 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()
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H A D | rinchiformat.cpp | 76 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()
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H A D | dlpolyformat.cpp | 284 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()
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H A D | mmodformat.cpp | 64 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()
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H A D | png2format.cpp | 54 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()
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H A D | painterformat.cpp | 97 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()
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H A D | acesformat.cpp | 64 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()
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H A D | opendxformat.cpp | 78 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()
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H A D | rxnformat.cpp | 71 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()
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H A D | PQSformat.cpp | 61 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()
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H A D | fingerprintformat.cpp | 112 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()
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/dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
H A D | obconversion.h | 236 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);
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H A D | optransform.h | 43 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…
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H A D | xml.h | 66 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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