Changeset 45f4f96 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

22c4f57

Parents:

bb68c0

git-author:

Frederik Heber <heber@…> (07/27/12 12:35:40)

git-committer:

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

Message:

FIX: Bins are initialized as normalized from samples.

• Bins are now initialized as normalized from samples.
• the addition to the histogram by one sample always equals a surface area of one, i.e. we add 1 / binwidth.
• only then may we sensibly add and subtract different histograms with different binwidths.
• also added Histogram::area() function and unit test.

File:

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

src/Fragmentation/Histogram/Histogram.cpp

@@ -119 +119 @@
     bins.insert(vectorbins.begin(), vectorbins.end());
 
-    // 4. place each sample into bin
+    // 4. place each sample into bin (make count normalized, i.e. always equal to
+    // surface area of 1)
     BOOST_FOREACH( double value, samples) {
       const Bins_t::iterator biniter = getLowerEndBin(value);
       ASSERT( biniter != bins.end(),
           "Histogram::Histogram() - cannot find bin for value from given samples.");
-      biniter->second += 1.;
+      biniter->second += 1./binwidth;
     }
     LOG(2, "DEBUG: Bins are " << printBins() << ".");
@@ -189 +190 @@
   return iter;
 }
+
+double Histogram::area() const
+{
+  double area = 0.;
+  for(Bins_t::const_iterator iter = bins.begin(); iter != bins.end(); ++iter)
+    area += iter->second*binwidth;
+  return area;
+}