Changeset 7d507c

Timestamp:

Oct 14, 2013, 11:42:04 PM (11 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:

e0ae58d

Parents:

adb51ab

git-author:

Frederik Heber <heber@…> (09/27/13 12:58:04)

git-committer:

Frederik Heber <heber@…> (10/14/13 23:42:04)

Message:

FIX: Histogram::superposeOtherHistogram() could not deal with empty bins.

• also fixed verbosity lag of printing bins after summation.

File:

• src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/Histogram.cpp

@@ -207 +207 @@
 {
   // go through each of the other histogram's bins
-  Bins_t::const_iterator enditer = --other.bins.end(); // (except internal last one)
-  for (Bins_t::const_iterator biniter = other.bins.begin();
-      biniter != enditer; /* we advance ourselves in loop */) {
-    const Bin_t &bin = *biniter;
-    ++biniter;
-    const Bin_t &nextbin = *biniter;
-
-    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.
-    extendMissingBins(bin.first, nextbin.first);
-
-    // The bin will in general not fit into one bin in this histogram, but overlap.
-    // Hence, we determine the contribution of the bin to each bin in this histogram
-    // its overlaps into and add this weight to the bin.
-    Bins_t::const_iterator loweriter = getLowerEndBin(bin.first);
-    Bins_t::const_iterator upperiter = getHigherEndBin(nextbin.first);
-
-    ASSERT( loweriter->first < upperiter->first,
-        "Histogram::superposeOtherHistogram() - the bin range is invalid.");
-    LOG(5, "DEBUG: bin range here is ["
-        << loweriter->first << ","  << upperiter->first << ").");
-
-    // Next, we create a vector of offsets
-    typedef std::vector< BinLowerEnd > offsets_t;
-    offsets_t offsets;
-    {
-      offsets.push_back(bin.first);
-      Bins_t::const_iterator iter = loweriter;
-      for (++iter; iter != upperiter; ++iter)
-        if (offsets.back() != iter->first)
-          offsets.push_back(iter->first);
-      if (offsets.back() != nextbin.first)
-        offsets.push_back(nextbin.first);
-      LOG(4, "DEBUG: Offsets are " << offsets << ".");
-    }
-
-    // then, we go through the offsets but the last one and add the respective area
-    {
-      offsets_t::const_iterator iter = offsets.begin();
-      offsets_t::const_iterator nextiter = ++offsets.begin();
-      for (; iter != --offsets.end(); ++iter, ++nextiter) {
-        const double length = *nextiter - *iter;
-        const double weight = bin.second * (length/binwidth);
-        Bins_t::iterator filliter = getLowerEndBin(*iter);
-        filliter->second += prefactor * weight;
+  if (!other.bins.empty()) {
+    Bins_t::const_iterator enditer = --other.bins.end(); // (except internal last one)
+    for (Bins_t::const_iterator biniter = other.bins.begin();
+        biniter != enditer; /* we advance ourselves in loop */) {
+      const Bin_t &bin = *biniter;
+      ++biniter;
+      const Bin_t &nextbin = *biniter;
+
+      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.
+      extendMissingBins(bin.first, nextbin.first);
+
+      // The bin will in general not fit into one bin in this histogram, but overlap.
+      // Hence, we determine the contribution of the bin to each bin in this histogram
+      // its overlaps into and add this weight to the bin.
+      Bins_t::const_iterator loweriter = getLowerEndBin(bin.first);
+      Bins_t::const_iterator upperiter = getHigherEndBin(nextbin.first);
+
+      ASSERT( loweriter->first < upperiter->first,
+          "Histogram::superposeOtherHistogram() - the bin range is invalid.");
+      LOG(5, "DEBUG: bin range here is ["
+          << loweriter->first << ","  << upperiter->first << ").");
+
+      // Next, we create a vector of offsets
+      typedef std::vector< BinLowerEnd > offsets_t;
+      offsets_t offsets;
+      {
+        offsets.push_back(bin.first);
+        Bins_t::const_iterator iter = loweriter;
+        for (++iter; iter != upperiter; ++iter)
+          if (offsets.back() != iter->first)
+            offsets.push_back(iter->first);
+        if (offsets.back() != nextbin.first)
+          offsets.push_back(nextbin.first);
+        LOG(4, "DEBUG: Offsets are " << offsets << ".");
       }
-    }
-
-    {
-      std::stringstream output;
-      std::for_each( bins.begin(), bins.end(), PrintPair<Bin_t>(output));
-      LOG(3, "DEBUG: Bins are after summation " << output.str() << ".");
+
+      // then, we go through the offsets but the last one and add the respective area
+      {
+        offsets_t::const_iterator iter = offsets.begin();
+        offsets_t::const_iterator nextiter = ++offsets.begin();
+        for (; iter != --offsets.end(); ++iter, ++nextiter) {
+          const double length = *nextiter - *iter;
+          const double weight = bin.second * (length/binwidth);
+          Bins_t::iterator filliter = getLowerEndBin(*iter);
+          filliter->second += prefactor * weight;
+        }
+      }
+
+      LOG(4, "DEBUG: Bins are after summation " << printBins() << ".");
     }
   }