36 |
|
return; |
37 |
|
SetChiralityPerceived(); |
38 |
|
|
39 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
39 |
> |
obErrorLog.ThrowError(__func__, |
40 |
|
"Ran OpenBabel::FindChiralCenters", obAuditMsg); |
41 |
|
|
42 |
|
//do quick test to see if there are any possible chiral centers |
280 |
|
strstream errorMsg; |
281 |
|
#endif |
282 |
|
errorMsg << "Cannot calculate a signed volume for an atom with a heavy atom valence of " << atm->GetHvyValence() << endl; |
283 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); |
283 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obInfo); |
284 |
|
return(0.0); |
285 |
|
} |
286 |
|
|
313 |
|
if (nbr_crds[j]==0 && use_central_atom==false)use_central_atom=true; |
314 |
|
else if (nbr_crds[j]==0) |
315 |
|
{ |
316 |
< |
obErrorLog.ThrowError(__FUNCTION__, "More than 2 neighbours have 0 co-ords when attempting 3D chiral calculation", obInfo); |
316 |
> |
obErrorLog.ThrowError(__func__, "More than 2 neighbours have 0 co-ords when attempting 3D chiral calculation", obInfo); |
317 |
|
} |
318 |
|
} |
319 |
|
|