Changeset 12f57b for molecuilder/src/molecule_fragmentation.cpp
- Timestamp:
- Mar 18, 2010, 11:33:54 AM (16 years ago)
- Children:
- 6acc8e4
- Parents:
- f87c2a
- git-author:
- Frederik Heber <heber@…> (03/18/10 10:26:55)
- git-committer:
- Frederik Heber <heber@…> (03/18/10 11:33:54)
- File:
-
- 1 edited
-
molecuilder/src/molecule_fragmentation.cpp (modified) (8 diffs)
Legend:
- Unmodified
- Added
- Removed
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molecuilder/src/molecule_fragmentation.cpp
rf87c2a r12f57b 113 113 testGraphInsert = FragmentList->insert(GraphPair (CurrentSet,pair<int,double>(NumberOfFragments++,1))); // store fragment number and current factor 114 114 if (!testGraphInsert.second) { 115 eLog() << Verbose(0) << "KeySet file must be corrupt as there are two equal key sets therein!" << endl;115 DoeLog(0) && (eLog()<< Verbose(0) << "KeySet file must be corrupt as there are two equal key sets therein!" << endl); 116 116 performCriticalExit(); 117 117 } … … 214 214 Log() << Verbose(0) << "done." << endl; 215 215 } else { 216 eLog() << Verbose(0) << "Unable to open " << line << " for writing keysets!" << endl;216 DoeLog(0) && (eLog()<< Verbose(0) << "Unable to open " << line << " for writing keysets!" << endl); 217 217 performCriticalExit(); 218 218 status = false; … … 372 372 } 373 373 } else { 374 eLog() << Verbose(0) << "Atom No. " << (*runner).second.first << " was not found in this molecule." << endl;374 DoeLog(0) && (eLog()<< Verbose(0) << "Atom No. " << (*runner).second.first << " was not found in this molecule." << endl); 375 375 performCriticalExit(); 376 376 } … … 447 447 // transmorph graph keyset list into indexed KeySetList 448 448 if (GlobalKeySetList == NULL) { 449 eLog() << Verbose(1) << "Given global key set list (graph) is NULL!" << endl;449 DoeLog(1) && (eLog()<< Verbose(1) << "Given global key set list (graph) is NULL!" << endl); 450 450 return false; 451 451 } … … 455 455 map<int, pair<double,int> > *AdaptiveCriteriaList = ScanAdaptiveFileIntoMap(path, *IndexKeySetList); // (Root No., (Value, Order)) ! 456 456 if (AdaptiveCriteriaList->empty()) { 457 eLog() << Verbose(2) << "Unable to parse file, incrementing all." << endl;457 DoeLog(2) && (eLog()<< Verbose(2) << "Unable to parse file, incrementing all." << endl); 458 458 while (Walker->next != end) { 459 459 Walker = Walker->next; … … 644 644 MolecularWalker->Leaf->FragmentBOSSANOVA(FragmentList[FragmentCounter], RootStack[FragmentCounter], MinimumRingSize); 645 645 } else { 646 eLog() << Verbose(1) << "Subgraph " << MolecularWalker << " has no atoms!" << endl;646 DoeLog(1) && (eLog()<< Verbose(1) << "Subgraph " << MolecularWalker << " has no atoms!" << endl); 647 647 } 648 648 FragmentCounter++; // next fragment list … … 902 902 } 903 903 } else { 904 eLog() << Verbose(1) << "Son " << Runner->Name << " has father " << FatherOfRunner->Name << " but its entry in SonList is " << SonList[FatherOfRunner->nr] << "!" << endl;904 DoeLog(1) && (eLog()<< Verbose(1) << "Son " << Runner->Name << " has father " << FatherOfRunner->Name << " but its entry in SonList is " << SonList[FatherOfRunner->nr] << "!" << endl); 905 905 } 906 906 if ((LonelyFlag) && (Leaf->AtomCount > 1)) { … … 1137 1137 Log() << Verbose(0) << endl; 1138 1138 //if (!CheckForConnectedSubgraph(FragmentSearch->FragmentSet)) 1139 // eLog() << Verbose(1) << "The found fragment is not a connected subgraph!" << endl;1139 //DoeLog(1) && (eLog()<< Verbose(1) << "The found fragment is not a connected subgraph!" << endl); 1140 1140 InsertFragmentIntoGraph(FragmentSearch); 1141 1141 }
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