Changeset 58ed4a for src/molecule_fragmentation.cpp

Timestamp:

Mar 18, 2010, 11:33:54 AM (15 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

b48ba6

Parents:

7ee87f

git-author:

Frederik Heber <heber@…> (03/18/10 10:26:55)

git-committer:

Frederik Heber <heber@…> (03/18/10 11:33:54)

Message:

Log() and eLog() are prepended by a DoLog()/DoeLog() construct.

• Most of the run time (95%) is spent on verbosity that it is discarded anyway due to a low verbosity setting. However, the operator << is evaluated from the right-hand side, hence the whole message is constructed and then thrown away.
• DoLog() and DoeLog() are new functions that check the verbosity beforehand and are used as follows: DoLog(2) && (Log() << verbose(2) << "message" << endl);

Signed-off-by: Frederik Heber <heber@…>

File:

• src/molecule_fragmentation.cpp (modified) (8 diffs)

src/molecule_fragmentation.cpp

@@ -113 +113 @@
         testGraphInsert = FragmentList->insert(GraphPair (CurrentSet,pair<int,double>(NumberOfFragments++,1)));  // store fragment number and current factor
         if (!testGraphInsert.second) {
-          eLog() << Verbose(0) << "KeySet file must be corrupt as there are two equal key sets therein!" << endl;
+          DoeLog(0) && (eLog()<< Verbose(0) << "KeySet file must be corrupt as there are two equal key sets therein!" << endl);
           performCriticalExit();
         }
@@ -214 +214 @@
     Log() << Verbose(0) << "done." << endl;
   } else {
-    eLog() << Verbose(0) << "Unable to open " << line << " for writing keysets!" << endl;
+    DoeLog(0) && (eLog()<< Verbose(0) << "Unable to open " << line << " for writing keysets!" << endl);
     performCriticalExit();
     status = false;
@@ -372 +372 @@
       }
     } else {
-      eLog() << Verbose(0) << "Atom No. " << (*runner).second.first << " was not found in this molecule." << endl;
+      DoeLog(0) && (eLog()<< Verbose(0) << "Atom No. " << (*runner).second.first << " was not found in this molecule." << endl);
       performCriticalExit();
     }
@@ -447 +447 @@
     // transmorph graph keyset list into indexed KeySetList
     if (GlobalKeySetList == NULL) {
-      eLog() << Verbose(1) << "Given global key set list (graph) is NULL!" << endl;
+      DoeLog(1) && (eLog()<< Verbose(1) << "Given global key set list (graph) is NULL!" << endl);
       return false;
     }
@@ -455 +455 @@
     map<int, pair<double,int> > *AdaptiveCriteriaList = ScanAdaptiveFileIntoMap(path, *IndexKeySetList); // (Root No., (Value, Order)) !
     if (AdaptiveCriteriaList->empty()) {
-      eLog() << Verbose(2) << "Unable to parse file, incrementing all." << endl;
+      DoeLog(2) && (eLog()<< Verbose(2) << "Unable to parse file, incrementing all." << endl);
       while (Walker->next != end) {
         Walker = Walker->next;
@@ -644 +644 @@
         MolecularWalker->Leaf->FragmentBOSSANOVA(FragmentList[FragmentCounter], RootStack[FragmentCounter], MinimumRingSize);
       } else {
-        eLog() << Verbose(1) << "Subgraph " << MolecularWalker << " has no atoms!" << endl;
+        DoeLog(1) && (eLog()<< Verbose(1) << "Subgraph " << MolecularWalker << " has no atoms!" << endl);
       }
       FragmentCounter++;  // next fragment list
@@ -902 +902 @@
       }
     } else {
-      eLog() << Verbose(1) << "Son " << Runner->Name << " has father " << FatherOfRunner->Name << " but its entry in SonList is " << SonList[FatherOfRunner->nr] << "!" << endl;
+      DoeLog(1) && (eLog()<< Verbose(1) << "Son " << Runner->Name << " has father " << FatherOfRunner->Name << " but its entry in SonList is " << SonList[FatherOfRunner->nr] << "!" << endl);
     }
     if ((LonelyFlag) && (Leaf->AtomCount > 1)) {
@@ -1137 +1137 @@
         Log() << Verbose(0) << endl;
         //if (!CheckForConnectedSubgraph(FragmentSearch->FragmentSet))
-          //eLog() << Verbose(1) << "The found fragment is not a connected subgraph!" << endl;
+          //DoeLog(1) && (eLog()<< Verbose(1) << "The found fragment is not a connected subgraph!" << endl);
         InsertFragmentIntoGraph(FragmentSearch);
       }