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 |
|
|