Home
last modified time | relevance | path

Searched refs:obInfo (Results 1 – 25 of 33) sorted by relevance

12

/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Doberror.h42 obInfo, //!< for informative messages (e.g., file is a non-standard format) enumerator
157 unsigned int GetInfoMessageCount() { return _messageCount[obInfo];} in GetInfoMessageCount()
211 obErrorLog.ThrowError("", str(), obInfo); in sync()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Doberror.cpp54 else if (_level == obInfo) in message()
245 if (_messageCount[obInfo] > 0) in GetMessageSummary()
246 summary << _messageCount[obInfo] << " info messages "; in GetMessageSummary()
H A Dphmodel.cpp80 …rorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo); in ParseLine()
89 …rorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo); in ParseLine()
101 …rorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo); in ParseLine()
110 …rorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo); in ParseLine()
H A Dtyper.cpp80 …rowError(__FUNCTION__, " Could not parse INTHYB line in atom type table from atomtyp.txt", obInfo); in ParseLine()
91 …rowError(__FUNCTION__, " Could not parse INTHYB line in atom type table from atomtyp.txt", obInfo); in ParseLine()
100 …rowError(__FUNCTION__, " Could not parse EXTTYP line in atom type table from atomtyp.txt", obInfo); in ParseLine()
110 …rowError(__FUNCTION__, " Could not parse EXTTYP line in atom type table from atomtyp.txt", obInfo); in ParseLine()
261 …ThrowError(__FUNCTION__, " Could not parse RING line in ring type table from ringtyp.txt", obInfo); in ParseLine()
270 …ThrowError(__FUNCTION__, " Could not parse RING line in ring type table from ringtyp.txt", obInfo); in ParseLine()
H A DRDKitConv.cpp55 OpenBabel::obErrorLog.ThrowError(__FUNCTION__, msg, OpenBabel::obInfo); in OBMolToRWMol()
H A Ddata.cpp278 obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); in ParseLine()
299 obErrorLog.ThrowError(__FUNCTION__, "Requested type column not found", obInfo); in SetFromType()
319 obErrorLog.ThrowError(__FUNCTION__, "Requested type column not found", obInfo); in SetToType()
H A Dpatty.cpp273 obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); in type_to_int()
H A Dbondtyper.cpp79 obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); in ParseLine()
H A Dobmolecformat.cpp167 obInfo); in WriteChemObjectImpl()
H A Dobutil.cpp57 obErrorLog.ThrowError("", str, obInfo); in ThrowError()
64 obErrorLog.ThrowError("", str, obInfo); in ThrowError()
H A Dbuilder.cpp141 …obErrorLog.ThrowError(__FUNCTION__, " Could not parse SMARTS from contribution data file", obInfo); in LoadFragments()
1147 obErrorLog.ThrowError(__FUNCTION__, " Could not parse SMARTS from fragment", obInfo); in Build()
/dports/science/openbabel/openbabel-3.1.1/src/stereo/
H A Dcistrans.cpp258 …tereo::IsOnSameAtom : Atom with id2 doesn't exist anymore, must be a (deleted) hydrogen.", obInfo); in IsOnSameAtom()
271 …isTransStereo::IsOnSameAtom : Atom with id2 doesn't exist, must be a (deleted) hydrogen.", obInfo); in IsOnSameAtom()
292 …isTransStereo::IsOnSameAtom : Atom with id1 doesn't exist, must be a (deleted) hydrogen.", obInfo); in IsOnSameAtom()
305 …isTransStereo::IsOnSameAtom : Atom with id1 doesn't exist, must be a (deleted) hydrogen.", obInfo); in IsOnSameAtom()
332 …sStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens.", obInfo); in IsOnSameAtom()
H A Dperception.cpp2121 obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); in TetrahedralFrom3D()
2306 …rror(__FUNCTION__, "Could not determine cis/trans from 3D coordinates, using unspecified", obInfo); in CisTransFrom3D()
2318 …rror(__FUNCTION__, "Could not determine cis/trans from 3D coordinates, using unspecified", obInfo); in CisTransFrom3D()
2322 …rror(__FUNCTION__, "Could not determine cis/trans from 3D coordinates, using unspecified", obInfo); in CisTransFrom3D()
2433 obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); in TetrahedralFrom2D()
/dports/science/openbabel/openbabel-3.1.1/test/
H A Droundtrip.cpp88 obErrorLog.ThrowError("", "File format #1 isn't loaded", obInfo); in main()
93 obErrorLog.ThrowError("", "File format #2 isn't loaded", obInfo); in main()
H A Dcistranstest.cpp220 obErrorLog.SetOutputLevel(obInfo); in test_IsOnSameAtom2()
289 obErrorLog.SetOutputLevel(obInfo); in test_CisTrans1()
319 obErrorLog.SetOutputLevel(obInfo); in test_CisTrans2()
/dports/science/openbabel/openbabel-3.1.1/src/charges/
H A Dqeq.cpp294 obErrorLog.ThrowError(__FUNCTION__, "QEq charges successfully assigned.", obInfo); in ComputeCharges()
352 obErrorLog.ThrowError(__FUNCTION__, msg_resid.str(), obInfo); in solver()
H A Dqtpie.cpp339 obErrorLog.ThrowError(__FUNCTION__, "QTPIE charges successfully assigned.", obInfo); in ComputeCharges()
402 obErrorLog.ThrowError(__FUNCTION__, msg_resid.str(), obInfo); in solver()
H A Deqeq.cpp204 obErrorLog.ThrowError(__FUNCTION__, "EQEq charges successfully assigned.", obInfo); in ComputeCharges()
/dports/science/openbabel/openbabel-3.1.1/src/descriptors/
H A Dgroupcontrib.cpp96 …obErrorLog.ThrowError(__FUNCTION__, " Could not parse SMARTS from contribution data file", obInfo); in ParseFile()
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A DPQSformat.cpp239 obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); in ReadMolecule()
H A Dchem3dformat.cpp306 obErrorLog.ThrowError(__FUNCTION__, buffer, obInfo); in WriteChem3d()
H A DMNAformat.cpp240 …g.ThrowError(__FUNCTION__, "MNA includes hydrogens by definition, just be aware of that.", obInfo); in WriteMolecule()
H A Dpdbformat.cpp350 obErrorLog.ThrowError(__FUNCTION__, errorMsg.str() , obInfo); in parseConectRecord()
/dports/science/openbabel/openbabel-3.1.1/src/forcefields/
H A Dforcefieldghemical.cpp986 … obErrorLog.ThrowError(__FUNCTION__, " Could not parse atom type table from ghemical.prm", obInfo); in SetTypes()
H A Dforcefielduff.cpp1722 … obErrorLog.ThrowError(__FUNCTION__, " Could not parse atom type table from UFF.prm", obInfo); in SetTypes()

12