/dports/science/openbabel/openbabel-3.1.1/src/descriptors/ |
H A D | filters.cpp | 35 virtual double Predict(OBBase *pOb, string *param = nullptr) { in Predict() argument 36 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Predict() 49 virtual double Predict(OBBase *pOb, string *param = nullptr) { in Predict() argument 50 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Predict() 80 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Compare() 113 virtual double GetStringValue(OBBase *pOb, std::string &svalue, 120 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Compare() 130 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in GetStringValue() 154 virtual double GetStringValue(OBBase *pOb, std::string &svalue, in GetStringValue() argument 156 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in GetStringValue() [all …]
|
H A D | cansmidescriptor.cpp | 36 virtual bool Compare(OBBase* pOb, istream& optionText, bool noEval, string* param = nullptr); 37 virtual double GetStringValue(OBBase* pOb, std::string& svalue, std::string* = nullptr); 42 bool CanSmiles::Compare(OBBase* pOb, istream& optionText, bool noEval, string* param) in Compare() argument 45 GetStringValue(pOb, can); in Compare() 49 double CanSmiles::GetStringValue(OBBase* pOb, std::string& svalue, std::string*) in GetStringValue() argument 56 svalue = conv.WriteString(pOb); in GetStringValue()
|
H A D | inchidescriptor.cpp | 38 virtual bool Compare(OBBase* pOb, istream& optionText, bool noEval, std::string* param=nullptr); 39 virtual double GetStringValue(OBBase* pOb, std::string& svalue, std::string* param=nullptr); 49 double InChIFilter::GetStringValue(OBBase* pOb, std::string& svalue, std::string*) in GetStringValue() argument 56 svalue = conv.WriteString(pOb); in GetStringValue() 64 bool InChIFilter::Compare(OBBase* pOb, istream& optionText, bool noEval, std::string*) in Compare() argument 72 GetStringValue(pOb, inchi); in Compare()
|
/dports/science/openbabel/openbabel-3.1.1/src/ops/ |
H A D | largest.cpp | 57 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 83 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() 110 if(!vec.empty() && MatchPairData(pOb, vec[idesc])) in Do() 160 val = _pDesc->Predict(pOb, &_param); in Do() 163 stringstream ss(pOb->GetData(_prop)->GetValue()); in Do() 169 _selmap.insert(make_pair(val, pOb)); in Do() 180 _selmap.insert(make_pair(val, pOb)); //add new candidate in Do() 183 delete pOb; // discard a mol that did not make selection in Do() 210 bool OpLargest::MatchPairData(OBBase* pOb, string& s) in MatchPairData() argument 215 if(pOb->HasData(s)) in MatchPairData() [all …]
|
H A D | xout.cpp | 39 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local 46 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteChemObject() 64 if(!_pExtraConv->AddChemObject(pOb)) in WriteChemObject() 79 _pExtraConv->AddChemObject(pOb); //dummy add to empty queue in WriteChemObject() 128 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 129 virtual bool Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv); 136 bool OpExtraOut::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv) in Do() argument
|
H A D | delnonpolarh.cpp | 32 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 33 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 40 bool OpDelNonPolarH::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 42 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | addnonpolarh.cpp | 32 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 33 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 40 bool OpAddNonPolarH::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 42 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | addpolarh.cpp | 32 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 33 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 40 bool OpAddPolarH::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 42 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | delpolarh.cpp | 32 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 33 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 40 bool OpDelPolarH::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 42 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | addinindex.cpp | 35 virtual bool WorksWith(OBBase* pOb)const{ return true; } //all objects in WorksWith() 36 virtual bool Do(OBBase* pOb, const char*, OpMap*, OBConversion* pConv=nullptr); 43 bool OpAddInIndex::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 49 ss << pOb->GetTitle() << ' ' << count+1; in Do() 50 pOb->SetTitle(ss.str().c_str()); in Do()
|
H A D | forcefield.cpp | 66 virtual bool WorksWith(OBBase* pOb) const in WorksWith() 68 return dynamic_cast<OBMol*>(pOb) != nullptr; in WorksWith() 70 virtual bool Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*); 77 bool OpEnergy::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*) in Do() argument 79 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() 163 virtual bool WorksWith(OBBase* pOb) const in WorksWith() 165 return dynamic_cast<OBMol*>(pOb) != nullptr; in WorksWith() 167 virtual bool Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*); 174 bool OpMinimize::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*) in Do() argument 176 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | gen2D.cpp | 41 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 42 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 49 bool OpGen2D::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 51 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | addfilename.cpp | 36 virtual bool WorksWith(OBBase* pOb)const{ return true; } //all OBBase objects in WorksWith() 37 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 44 bool OpAddFileName::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 55 pOb->SetTitle((pOb->GetTitle() + fname).c_str()); in Do()
|
H A D | op2d.cpp | 50 virtual bool WorksWith(OBBase* pOb)const{ return dynamic_cast<OBMol*>(pOb)!=NULL; } in WorksWith() 52 virtual bool Do(OBBase* pOb, OpMap*, const char* OptionText); 58 bool Op2D::Do(OBBase* pOb, OpMap*, const char* OptionText) in Do() argument 60 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | opsplit.cpp | 71 virtual bool WorksWith(OBBase* pOb)const { return true; } //all OBBase objects in WorksWith() 72 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 84 bool OpSplit::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 146 const char* pFilename = pOb->GetTitle(); in Do() 152 _pDesc->GetStringValue(pOb, s); in Do() 157 if(pOb->HasData(_optionText)) in Do() 158 name = pOb->GetData(_optionText)->GetValue(); in Do()
|
H A D | canonical.cpp | 34 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 35 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 42 bool OpCanonical::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv) in Do() argument 44 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
H A D | unique.cpp | 74 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 75 virtual bool Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv); 99 bool OpUnique::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv) in Do() argument 101 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() 154 delete pOb; in Do()
|
H A D | partialcharges.cpp | 40 virtual bool WorksWith(OBBase* pOb) const { return dynamic_cast<OBMol*>(pOb) != nullptr; } in WorksWith() 41 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 50 bool OpPartialCharge::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv) in Do() argument 56 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do()
|
/dports/science/openbabel/openbabel-3.1.1/src/ |
H A D | descriptor.cpp | 62 val = Predict(pOb, param); in PLUGIN_CPP_FILE() 139 if(param.empty() && MatchPairData(pOb, descID)) in FilterCompare() 341 double val = GetStringValue(pOb,svalue, param ); in PredictAndSave() 354 pOb->SetData(dp); in PredictAndSave() 361 double val = Predict(pOb, param); in GetStringValue() 424 pDescr->PredictAndSave(pOb, &spair.second); in AddProperties() 437 if(MatchPairData(pOb, *itr)) in DeleteProperties() 438 pOb->DeleteData(*itr); in DeleteProperties() 476 if(MatchPairData(pOb, spair.first)) in GetValues() 499 if(pOb->HasData(s)) in MatchPairData() [all …]
|
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
H A D | descriptor.h | 46 double PredictAndSave(OBBase* pOb, std::string* param=nullptr); 49 virtual double GetStringValue(OBBase* pOb, std::string& svalue, std::string* param=nullptr); 52 virtual bool Compare(OBBase* pOb, std::istream& ss, bool noEval, std::string* param=nullptr); 65 static bool FilterCompare(OBBase* pOb, std::istream& ss, bool noEval); 68 static void AddProperties(OBBase* pOb, const std::string& DescrList); 71 static void DeleteProperties(OBBase* pOb, const std::string& DescrList); 75 static std::string GetValues(OBBase* pOb, const std::string& DescrList); 99 static bool MatchPairData(OBBase* pOb, std::string& s);
|
H A D | op.h | 45 …virtual bool Do(OBBase* pOb, const char* OptionText=nullptr, OpMap* pOptions=nullptr, OBConversion… 48 virtual bool WorksWith(OBBase* pOb)const=0; 54 static std::string OpOptions(OBBase* pOb) in OpOptions() argument 65 if(pOp && pOp->WorksWith(pOb)) in OpOptions() 82 static bool DoOps(OBBase* pOb, OpMap* pOptions, OBConversion* pConv) in DoOps() argument 89 if(!pOp->Do(pOb, itr->second.c_str(), pOptions, pConv)) in DoOps()
|
/dports/science/openbabel/openbabel-3.1.1/src/formats/ |
H A D | titleformat.cpp | 42 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); 43 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); 49 bool TitleFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument 53 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() 69 bool TitleFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument 71 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
|
H A D | chem3dformat.cpp | 59 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); 60 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); 72 bool CHEM3D1Format::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument 75 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() 89 bool CHEM3D1Format::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument 91 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() 132 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); 133 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); 141 bool CHEM3D2Format::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument 144 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() [all …]
|
H A D | exampleformat.cpp | 134 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); 135 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); 149 bool XXXFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument 151 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() 188 bool XXXFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule() argument 190 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule()
|
H A D | textformat.cpp | 58 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule() argument 61 OBText* pText = dynamic_cast<OBText*>(pOb); in ReadMolecule() 72 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local 73 OBText* pText = dynamic_cast<OBText*>(pOb); in WriteChemObject() 76 delete pOb; in WriteChemObject()
|