/dports/science/openbabel/openbabel-3.1.1/src/descriptors/ |
H A D | filters.cpp | 36 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Predict() local 50 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Predict() local 80 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Compare() local 120 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Compare() local 130 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in GetStringValue() local 156 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in GetStringValue() local
|
/dports/science/openbabel/openbabel-3.1.1/src/formats/ |
H A D | titleformat.cpp | 53 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 71 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | exampleformat.cpp | 151 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 190 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | chem3dformat.cpp | 75 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 91 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local 144 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 160 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | maeformat.cpp | 160 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 232 shared_ptr<IndexedBlock> MAEFormat::TranslateAtomBlock(OBMol* pmol) in TranslateAtomBlock() 280 shared_ptr<IndexedBlock> MAEFormat::TranslateBondBlock(OBMol* pmol) in TranslateBondBlock() 311 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | featformat.cpp | 70 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 133 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | jaguarformat.cpp | 107 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 206 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local 241 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
|
H A D | rxnformat.cpp | 97 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 256 static void WriteMolFile(OBMol* pmol, OBConversion* pconv, OBFormat* pformat) in WriteMolFile() 281 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | crkformat.cpp | 77 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 112 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local 176 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 210 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | unichemformat.cpp | 71 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 138 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | fhiaimsformat.cpp | 73 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 154 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | turbomoleformat.cpp | 78 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 159 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | balstformat.cpp | 69 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 133 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | viewmolformat.cpp | 69 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 162 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | xyzformat.cpp | 108 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 289 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | mpqcformat.cpp | 106 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 182 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | chemdrawct.cpp | 69 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local 110 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
|
H A D | svgformat.cpp | 267 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local 386 OBMol* pmol = dynamic_cast<OBMol*>(*iter); in WriteSVG() local 524 bool SVGFormat::EmbedCML(OBMol* pmol, OBConversion* pConv, ostream* ofs) in EmbedCML()
|
H A D | daltonformat.cpp | 133 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 260 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local 357 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
|
H A D | freefracformat.cpp | 122 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 238 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
H A D | boxformat.cpp | 68 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local 117 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
|
/dports/science/openbabel/openbabel-3.1.1/src/ops/ |
H A D | opisomorph.cpp | 35 bool AddDataToSubstruct(OBMol* pmol, in AddDataToSubstruct() 73 bool ExtractSubstruct(OBMol* pmol, const std::vector<int>& atomIdxs) in ExtractSubstruct() 167 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() local
|
H A D | opconfab.cpp | 93 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() local 138 void OpConfab::Run(OBConversion* pConv, OBMol* pmol) in Run()
|
H A D | ophighlight.cpp | 67 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() local 130 bool OpHighlight::AddDataToSubstruct(OBMol* pmol, in AddDataToSubstruct()
|
/dports/science/openbabel/openbabel-3.1.1/src/ |
H A D | obmolecformat.cpp | 42 OBMol* pmol = new OBMol; in ReadChemObjectImpl() local 156 OBMol* pmol = dynamic_cast<OBMol*> (pOb); in WriteChemObjectImpl() local 195 OBMol* pmol = dynamic_cast<OBMol*> (pOb); in DoOutputOptions() local 223 bool OBMoleculeFormat::DeferMolOutput(OBMol* pmol, OBConversion* pConv, OBFormat* pF ) in DeferMolOutput()
|