Changeset 7f8525 for src/Fragmentation/SetValues/Histogram.cpp

Timestamp:

Nov 27, 2012, 8:35:33 AM (12 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:

302345

Parents:

1f76f3

git-author:

Frederik Heber <heber@…> (08/10/12 13:36:27)

git-committer:

Frederik Heber <heber@…> (11/27/12 08:35:33)

Message:

Changed overall debug levels in output of FragmentationAutomationAction.

File:

• src/Fragmentation/SetValues/Histogram.cpp (modified) (5 diffs)

src/Fragmentation/SetValues/Histogram.cpp

@@ -179 +179 @@
     for(BinLowerEnd offset = getLowerEnd(LowerEnd);
         offset < getLowerEnd(NextLowerEnd);
-        offset += binwidth)
+        offset += binwidth) {
+      LOG(4, "DEBUG: Extending below at offset " << offset << ".");
       bins.insert( std::make_pair (offset, 0. ) );
-//    LOG(2, "DEBUG: Bins after adding empties before start are " << printBins() << ".");
+    }
+    LOG(3, "DEBUG: Bins after adding empties before start are " << printBins() << ".");
     loweriter = getLowerEndBin(LowerEnd);
     ASSERT( loweriter != bins.end(),
@@ -189 +191 @@
     // we need bins after our last, add them
     for(BinLowerEnd offset = getLowerEnd(LowerEnd);
-        offset <= getLowerEnd(NextLowerEnd)+binwidth;
-        offset += binwidth)
+        offset <= getLowerEnd(NextLowerEnd)+(1.5*binwidth); /* for safety we go a little further */
+        offset += binwidth) {
+      LOG(4, "DEBUG: Extending above at offset " << offset << ".");
       bins.insert( std::make_pair (offset, 0. ) );
-//    LOG(2, "DEBUG: Bins after adding empties after end are " << printBins() << ".");
+    }
+    LOG(3, "DEBUG: Bins after adding empties after end are " << printBins() << ".");
     upperiter = getHigherEndBin(NextLowerEnd);
     ASSERT( upperiter != bins.end(),
@@ -209 +213 @@
     const Bin_t &nextbin = *biniter;
 
-//    LOG(2, "DEBUG: Current bin is " << bin << ", next bin is " << nextbin << ".");
+    LOG(4, "DEBUG: Current bin is " << bin << ", next bin is " << nextbin << ".");
 
     // Check first whether start or end actually fit into our histogram, if not extend.
@@ -222 +226 @@
     ASSERT( loweriter->first < upperiter->first,
         "Histogram::superposeOtherHistogram() - the bin range is invalid.");
-//    LOG(2, "DEBUG: bin range here is ["
-//        << loweriter->first << ","  << upperiter->first << ").");
+    LOG(4, "DEBUG: bin range here is ["
+        << loweriter->first << ","  << upperiter->first << ").");
 
     // Next, we create a vector of offsets
@@ -236 +240 @@
       if (offsets.back() != nextbin.first)
         offsets.push_back(nextbin.first);
-//      LOG(2, "DEBUG: Offsets are " << offsets << ".");
+      LOG(3, "DEBUG: Offsets are " << offsets << ".");
     }