Changeset 58ed4a for src/molecule.cpp

Timestamp:

Mar 18, 2010, 11:33:54 AM (16 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, Candidate_v1.7.0, 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.cpp (modified) (10 diffs)

src/molecule.cpp

@@ -194 +194 @@
   BondRescale = TopOrigin->type->HBondDistance[TopBond->BondDegree-1];
   if (BondRescale == -1) {
-    eLog() << Verbose(1) << "There is no typical hydrogen bond distance in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) << "There is no typical hydrogen bond distance in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl);
     return false;
     BondRescale = bondlength;
@@ -237 +237 @@
             SecondOtherAtom = (*Runner)->GetOtherAtom(TopOrigin);
           } else {
-            eLog() << Verbose(2) << "Detected more than four bonds for atom " << TopOrigin->Name;
+            DoeLog(2) && (eLog()<< Verbose(2) << "Detected more than four bonds for atom " << TopOrigin->Name);
           }
         }
@@ -274 +274 @@
       bondangle = TopOrigin->type->HBondAngle[1];
       if (bondangle == -1) {
-        eLog() << Verbose(1) << "There is no typical hydrogen bond angle in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
+        DoeLog(1) && (eLog()<< Verbose(1) << "There is no typical hydrogen bond angle in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl);
         return false;
         bondangle = 0;
@@ -396 +396 @@
       break;
     default:
-      eLog() << Verbose(1) << "BondDegree does not state single, double or triple bond!" << endl;
+      DoeLog(1) && (eLog()<< Verbose(1) << "BondDegree does not state single, double or triple bond!" << endl);
       AllWentWell = false;
       break;
@@ -447 +447 @@
     Walker->type = elemente->FindElement(shorthand);
     if (Walker->type == NULL) {
-      eLog() << Verbose(1) << "Could not parse the element at line: '" << line << "', setting to H.";
+      DoeLog(1) && (eLog()<< Verbose(1) << "Could not parse the element at line: '" << line << "', setting to H.");
       Walker->type = elemente->FindElement(1);
     }
@@ -543 +543 @@
     add(Binder, last);
   } else {
-    eLog() << Verbose(1) << "Could not add bond between " << atom1->Name << " and " << atom2->Name << " as one or both are not present in the molecule." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) << "Could not add bond between " << atom1->Name << " and " << atom2->Name << " as one or both are not present in the molecule." << endl);
   }
   return Binder;
@@ -555 +555 @@
 bool molecule::RemoveBond(bond *pointer)
 {
-  //eLog() << Verbose(1) << "molecule::RemoveBond: Function not implemented yet." << endl;
+  //DoeLog(1) && (eLog()<< Verbose(1) << "molecule::RemoveBond: Function not implemented yet." << endl);
   pointer->leftatom->RegisterBond(pointer);
   pointer->rightatom->RegisterBond(pointer);
@@ -569 +569 @@
 bool molecule::RemoveBonds(atom *BondPartner)
 {
-  //eLog() << Verbose(1) << "molecule::RemoveBond: Function not implemented yet." << endl;
+  //DoeLog(1) && (eLog()<< Verbose(1) << "molecule::RemoveBond: Function not implemented yet." << endl);
   BondList::const_iterator ForeRunner;
   while (!BondPartner->ListOfBonds.empty()) {
@@ -622 +622 @@
     AtomCount--;
   } else
-    eLog() << Verbose(1) << "Atom " << pointer->Name << " is of element " << pointer->type->Z << " but the entry in the table of the molecule is 0!" << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) << "Atom " << pointer->Name << " is of element " << pointer->type->Z << " but the entry in the table of the molecule is 0!" << endl);
   if (ElementsInMolecule[pointer->type->Z] == 0)  // was last atom of this element?
     ElementCount--;
@@ -640 +640 @@
     ElementsInMolecule[pointer->type->Z]--; // decrease number of atom of this element
   else
-    eLog() << Verbose(1) << "Atom " << pointer->Name << " is of element " << pointer->type->Z << " but the entry in the table of the molecule is 0!" << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) << "Atom " << pointer->Name << " is of element " << pointer->type->Z << " but the entry in the table of the molecule is 0!" << endl);
   if (ElementsInMolecule[pointer->type->Z] == 0)  // was last atom of this element?
     ElementCount--;