| 162 |
|
} |
| 163 |
|
if (bestorden==99) { // no electron giving atom found |
| 164 |
|
errorMsg << "Kekulize: Huckel rule not satisfied for molecule " << GetTitle() << endl; |
| 165 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); |
| 165 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obInfo); |
| 166 |
|
break; // Huckel rule cannot be satisfied |
| 167 |
|
} // try to kekulize anyway |
| 168 |
|
else { |
| 189 |
|
} |
| 190 |
|
if (bestorden==99) { // no electron giving atom found |
| 191 |
|
errorMsg << "Kekulize: Cannot get an even number of electron for molecule " << GetTitle() << "\n"; |
| 192 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); |
| 192 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obInfo); |
| 193 |
|
break; // impossible to choose an atom to obtain an even number of electron |
| 194 |
|
} // try to kekulize anyway |
| 195 |
|
else { |
| 338 |
|
strstream errorMsg; |
| 339 |
|
#endif |
| 340 |
|
errorMsg << "Kekulize Error for molecule " << GetTitle() << endl; |
| 341 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); |
| 341 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obInfo); |
| 342 |
|
} |
| 343 |
|
|
| 344 |
|
// Set the double bonds |
| 418 |
|
|
| 419 |
|
errorMsg << "unexpected state:" << "atom " << Idx1 << " " << currentState[Idx1] |
| 420 |
|
<< " atom " << Idx2 << " " << currentState[Idx2] << endl; |
| 421 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug); |
| 421 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obDebug); |
| 422 |
|
return(false); |
| 423 |
|
} |
| 424 |
|
|
