Changeset 58ed4a for src/molecule_dynamics.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_dynamics.cpp (modified) (3 diffs)

src/molecule_dynamics.cpp

@@ -306 +306 @@
   for (int i=mol->AtomCount; i--;) // now each single entry in the DoubleList should be <=1
     if (Params.DoubleList[i] > 1) {
-      eLog() << Verbose(0) << "Failed to create an injective PermutationMap!" << endl;
+      DoeLog(0) && (eLog()<< Verbose(0) << "Failed to create an injective PermutationMap!" << endl);
       performCriticalExit();
     }
@@ -428 +428 @@
             }
             if (Potential > Params.PenaltyConstants[2]) {
-              eLog() << Verbose(1) << "The two-step permutation procedure did not maintain injectivity!" << endl;
+              DoeLog(1) && (eLog()<< Verbose(1) << "The two-step permutation procedure did not maintain injectivity!" << endl);
               exit(255);
             }
             //Log() << Verbose(0) << endl;
           } else {
-            eLog() << Verbose(1) << *Runner << " was not the owner of " << *Sprinter << "!" << endl;
+            DoeLog(1) && (eLog()<< Verbose(1) << *Runner << " was not the owner of " << *Sprinter << "!" << endl);
             exit(255);
           }
@@ -568 +568 @@
     // parse file into ForceMatrix
     if (!Force.ParseMatrix(file, 0,0,0)) {
-      eLog() << Verbose(0) << "Could not parse Force Matrix file " << file << "." << endl;
+      DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse Force Matrix file " << file << "." << endl);
       performCriticalExit();
       return false;
     }
     if (Force.RowCounter[0] != AtomCount) {
-      eLog() << Verbose(0) << "Mismatch between number of atoms in file " << Force.RowCounter[0] << " and in molecule " << AtomCount << "." << endl;
+      DoeLog(0) && (eLog()<< Verbose(0) << "Mismatch between number of atoms in file " << Force.RowCounter[0] << " and in molecule " << AtomCount << "." << endl);
       performCriticalExit();
       return false;