54 |
|
char buffer[BUFF_SIZE]; |
55 |
|
sprintf(buffer,"The rotor has no associated torsion values -> %d %d %d %d",ref[0],ref[1],ref[2],ref[3]); |
56 |
|
|
57 |
< |
obErrorLog.ThrowError(__FUNCTION__, buffer, obDebug); |
57 |
> |
obErrorLog.ThrowError(__func__, buffer, obDebug); |
58 |
|
} |
59 |
|
|
60 |
|
return(true); |
66 |
|
vector<int> gtd; |
67 |
|
mol.GetGTDVector(gtd); |
68 |
|
|
69 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
69 |
> |
obErrorLog.ThrowError(__func__, |
70 |
|
"Ran OpenBabel::FindRotors", obAuditMsg); |
71 |
|
|
72 |
|
OBBond *bond; |
226 |
|
errorMsg << bond->GetBeginAtomIdx() << ' ' << bond->GetEndAtomIdx() << ' ' ; |
227 |
|
errorMsg << "rms = " << ' '; |
228 |
|
errorMsg << MinimumPairRMS(mol,c1,c2,one2one) << endl; |
229 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug); |
229 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obDebug); |
230 |
|
} |
231 |
|
continue; |
232 |
|
} |
253 |
|
errorMsg << bond->GetBeginAtomIdx() << ' ' << bond->GetEndAtomIdx() << ' ' ; |
254 |
|
errorMsg << "rms = " << ' '; |
255 |
|
errorMsg << MinimumPairRMS(mol,c1,c2,one2one) << endl; |
256 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug); |
256 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obDebug); |
257 |
|
} |
258 |
|
} |
259 |
|
} |
288 |
|
#endif |
289 |
|
errorMsg << "2-fold pattern-based symmetry found = " << ' '; |
290 |
|
errorMsg << ref[1] << ' ' << ref[2] << endl; |
291 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug); |
291 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obDebug); |
292 |
|
} |
293 |
|
} |
294 |
|
} |
316 |
|
#endif |
317 |
|
errorMsg << "3-fold pattern-based symmetry found = " << ' '; |
318 |
|
errorMsg << ref[1] << ' ' << ref[2] << endl; |
319 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug); |
319 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str(), obDebug); |
320 |
|
} |
321 |
|
} |
322 |
|
} |
941 |
|
{ |
942 |
|
string err = "The following rule has no associated torsions: "; |
943 |
|
err += vs[0]; |
944 |
< |
obErrorLog.ThrowError(__FUNCTION__, err, obDebug); |
944 |
> |
obErrorLog.ThrowError(__func__, err, obDebug); |
945 |
|
} |
946 |
|
OBRotorRule *rr = new OBRotorRule (temp_buffer,ref,vals,delta); |
947 |
|
if (rr->IsValid()) |
1050 |
|
sprintf(buffer,"%3d%3d%3d%3d %s", |
1051 |
|
ref[0],ref[1],ref[2],ref[3], |
1052 |
|
((*i)->GetSmartsString()).c_str()); |
1053 |
< |
obErrorLog.ThrowError(__FUNCTION__, buffer, obDebug); |
1053 |
> |
obErrorLog.ThrowError(__func__, buffer, obDebug); |
1054 |
|
} |
1055 |
|
return; |
1056 |
|
} |
1082 |
|
char buffer[BUFF_SIZE]; |
1083 |
|
sprintf(buffer,"%3d%3d%3d%3d %s", |
1084 |
|
ref[0],ref[1],ref[2],ref[3],"sp3-sp3"); |
1085 |
< |
obErrorLog.ThrowError(__FUNCTION__, buffer, obDebug); |
1085 |
> |
obErrorLog.ThrowError(__func__, buffer, obDebug); |
1086 |
|
} |
1087 |
|
} |
1088 |
|
else |
1095 |
|
char buffer[BUFF_SIZE]; |
1096 |
|
sprintf(buffer,"%3d%3d%3d%3d %s", |
1097 |
|
ref[0],ref[1],ref[2],ref[3],"sp2-sp2"); |
1098 |
< |
obErrorLog.ThrowError(__FUNCTION__, buffer, obDebug); |
1098 |
> |
obErrorLog.ThrowError(__func__, buffer, obDebug); |
1099 |
|
} |
1100 |
|
} |
1101 |
|
else //must be sp2-sp3 |
1107 |
|
char buffer[BUFF_SIZE]; |
1108 |
|
sprintf(buffer,"%3d%3d%3d%3d %s", |
1109 |
|
ref[0],ref[1],ref[2],ref[3],"sp2-sp3"); |
1110 |
< |
obErrorLog.ThrowError(__FUNCTION__, buffer, obDebug); |
1110 |
> |
obErrorLog.ThrowError(__func__, buffer, obDebug); |
1111 |
|
} |
1112 |
|
} |
1113 |
|
} |