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root/OpenMD/trunk/src/openbabel/smilesformat.cpp
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Comparing trunk/src/openbabel/smilesformat.cpp (file contents):
Revision 746 by tim, Wed Nov 16 21:22:51 2005 UTC vs.
Revision 819 by tim, Fri Dec 16 21:52:50 2005 UTC

# Line 204 | Line 204 | bool SMIFormat::WriteMolecule(OBBase* pOb,OBConversion
204   #endif
205          errorMsg << "SMILES Conversion failed: Molecule is too large to convert. Open Babel is currently limited to 1000 atoms." << endl;
206          errorMsg << "  Molecule size: " << mol.NumAtoms() << " atoms " << endl;
207 <        obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obWarning);
207 >        obErrorLog.ThrowError(__func__, errorMsg.str(), obWarning);
208          return(false);
209        }
210  
# Line 2049 | Line 2049 | bool OBMol2Smi::GetSmilesElement(OBSmiNode *node,char
2049      case 7:
2050          if (atom->IsAromatic() && atom->GetHvyValence() == 2 && atom->GetImplicitValence() == 3)
2051          {
2052 <            bracketElement = !(normalValence = false);
2052 >            normalValence = false;
2053 >            bracketElement = !(normalValence);
2054              break;
2055          }
2056          else
# Line 2461 | Line 2462 | bool FIXFormat::WriteMolecule(OBBase* pOb, OBConversio
2462   #endif
2463        errorMsg << "SMILES Conversion failed: Molecule is too large to convert. Open Babel is currently limited to 1000 atoms." << endl;
2464        errorMsg << "  Molecule size: " << mol.NumAtoms() << " atoms " << endl;
2465 <      obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo);
2465 >      obErrorLog.ThrowError(__func__, errorMsg.str(), obInfo);
2466        return(false);
2467      }
2468  

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