Changeset 22c4f57 for src/Fragmentation/Histogram/Histogram.cpp

Timestamp:

Nov 8, 2012, 1:13:52 PM (13 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:

1dd419

Parents:

45f4f96

git-author:

Frederik Heber <heber@…> (07/27/12 12:37:16)

git-committer:

Frederik Heber <heber@…> (11/08/12 13:13:52)

Message:

Added superposeOtherHistogram and implemented thereby operator+=() and operator-=().

• the logic so far is that the other histogram must not extend beyond the present one.

File:

• src/Fragmentation/Histogram/Histogram.cpp (modified) (2 diffs)

src/Fragmentation/Histogram/Histogram.cpp

@@ -140 +140 @@
 }
 
+void Histogram::superposeOtherHistogram(const Histogram &other, const double prefactor)
+{
+  // check that other histogram lays within this one
+  ASSERT( getLowerEndBin(other.bins.begin()->first) != bins.end(),
+      "Histogram::superposeOtherHistogram() - other histogram's bins start sooner.");
+  ASSERT( getHigherEndBin((--other.bins.end())->first) != bins.end(),
+      "Histogram::superposeOtherHistogram() - other histogram's bins end later.");
+  // 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(2, "DEBUG: Current bin is " << bin << ", next bin is " << nextbin << ".");
+    // 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 != bins.end(),
+        "Histogram::superposeOtherHistogram() - lower end is invalid.");
+    ASSERT( upperiter != bins.end(),
+        "Histogram::superposeOtherHistogram() - higher end is invalid.");
+    ASSERT( loweriter->first < upperiter->first,
+        "Histogram::superposeOtherHistogram() - the bin range is invalid.");
+    LOG(2, "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(2, "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;
+      }
+    }
+
+    {
+      std::stringstream output;
+      std::for_each( bins.begin(), bins.end(), PrintPair<Bin_t>(output));
+      LOG(2, "DEBUG: Bins are after summation " << output.str() << ".");
+    }
+  }
+}
+
 Histogram& Histogram::operator+=(const Histogram &other)
 {
+  superposeOtherHistogram(other, +1.);
   return *this;
 }
@@ -147 +212 @@
 Histogram& Histogram::operator-=(const Histogram &other)
 {
+  superposeOtherHistogram(other, -1.);
   return *this;
 }