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Searched refs:pOb (Results 1 – 25 of 224) sorted by relevance

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/dports/science/openbabel/openbabel-3.1.1/src/descriptors/
H A Dfilters.cpp35 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 Dcansmidescriptor.cpp36 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 Dinchidescriptor.cpp38 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 Dlargest.cpp57 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 Dxout.cpp39 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 Ddelnonpolarh.cpp32 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 Daddnonpolarh.cpp32 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 Daddpolarh.cpp32 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 Ddelpolarh.cpp32 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 Daddinindex.cpp35 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 Dforcefield.cpp66 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 Dgen2D.cpp41 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 Daddfilename.cpp36 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 Dop2d.cpp50 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 Dopsplit.cpp71 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 Dcanonical.cpp34 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 Dunique.cpp74 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 Dpartialcharges.cpp40 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 Ddescriptor.cpp62 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 Ddescriptor.h46 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 Dop.h45 …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 Dtitleformat.cpp42 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 Dchem3dformat.cpp59 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 Dexampleformat.cpp134 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 Dtextformat.cpp58 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()

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