Changeset 955051 for src/Fragmentation/Summation/SetValues/Histogram.cpp

Timestamp:

Oct 17, 2013, 7:14:21 AM (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:

58952a

Parents:

e0ae58d

git-author:

Frederik Heber <heber@…> (09/27/13 11:25:35)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:14:21)

Message:

Added (in)equality operators to all SetValues.

• only Fragment and SamplingGridProperties had one so far.
• added serialization tests to SamplingGrid(Properties).
• all are tested by unit test functions.
• added EigenvaluesUnitTest.
• FIX: SamplingGrid::get..GridPoint() did not check bounds with numerical rounding in mind, did fail when begin was not set to origin.
• FIX: SamplingGridUnitTest failed an assert because of given level did not match number of values.

File:

• src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) (4 diffs)

src/Fragmentation/Summation/SetValues/Histogram.cpp

@@ -107 +107 @@
     const_cast<BinLowerEnd &>(offset) = *samples.begin();
     // set binwidth to statistical sensible value
-    MinMax_t MinMax = getMinMaxFromSamples(samples);
+//    MinMax_t MinMax = getMinMaxFromSamples(samples);
 //    const_cast<double &>(binwidth) = (*(MinMax.second) - *(MinMax.first))/pow(samples.size(), 1./3.);
     // and add all samples to these histogram bins
-    addSamples(samples);
-  }
+  }
+  addSamples(samples);
 }
 
@@ -185 +185 @@
     }
     LOG(3, "DEBUG: Bins after adding empties before start are " << printBins() << ".");
-    loweriter = getLowerEndBin(LowerEnd);
-    ASSERT( loweriter != bins.end(),
-        "Histogram::extendMissingBins() - still no lower bound after adding empties.");
   }
   if (upperiter == bins.end()) {
@@ -198 +195 @@
     }
     LOG(3, "DEBUG: Bins after adding empties after end are " << printBins() << ".");
-    upperiter = getHigherEndBin(NextLowerEnd);
-    ASSERT( upperiter != bins.end(),
-        "Histogram::extendMissingBins() - still no upper bound after adding empties.");
-  }
+  }
+  loweriter = getLowerEndBin(LowerEnd);
+  ASSERT( loweriter != bins.end(),
+      "Histogram::extendMissingBins() - still no lower bound after adding empties.");
+  upperiter = getHigherEndBin(NextLowerEnd);
+  ASSERT( upperiter != bins.end(),
+      "Histogram::extendMissingBins() - still no upper bound after adding empties.");
 }
 
@@ -347 +347 @@
 }
 
+bool Histogram::operator==(const Histogram& other) const
+{
+  bool status = true;
+  status &= binwidth == other.binwidth;
+  status &= offset == other.offset;
+  status &= bins == other.bins;
+  return status;
+}
+
 template<> Histogram ZeroInstance<Histogram>()
 {