Changeset e4048f for src/Fragmentation/Histogram/unittests/HistogramUnitTest.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:

e11e23

Parents:

1dd419

git-author:

Frederik Heber <heber@…> (07/27/12 14:11:48)

git-committer:

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

Message:

Added Histogram::extendMissingBins() to generalize superpositions.

• extended unit tests on Histogram::operator..=() to also test superposition of both larger and smaller histograms.
• unit test function superposeOtherHistogram_Test() now checks whether the correct amount of bins have been added instead of thrown AssertFailure.
• removed asserts in superposeOtherHistogram().

File:

• src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (modified) (3 diffs)

src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp

@@ -234 +234 @@
   more_values += 1.75,2.5,3.;
   Histogram otherhistogram(more_values, 3);
-#ifndef NDEBUG
-  CPPUNIT_ASSERT_THROW ( otherhistogram += *histogram, Assert::AssertionFailure );
-#endif
+
+  // check that size increases
+  CPPUNIT_ASSERT_EQUAL( (size_t)3+1, otherhistogram.bins.size() );
+  otherhistogram += *histogram;
+  const size_t number = (size_t)((
+      otherhistogram.getLowerEnd(4.+histogram->binwidth)
+      + otherhistogram.binwidth
+      - otherhistogram.getLowerEnd(1.))/otherhistogram.binwidth)+1;
+  CPPUNIT_ASSERT_EQUAL( number, otherhistogram.bins.size() );
 }
 
@@ -247 +253 @@
   sampled_values += 1.,2.,3.,4.;
   histogram = new Histogram(sampled_values, 4);
-  Histogram::samples_t more_values;
-  more_values += 1.75,2.5,3.;
-  Histogram otherhistogram(more_values, 3);
-  const double sums = histogram->area() + otherhistogram.area();
-
-  // check that sum is now sum of both
-  *histogram += otherhistogram;
-  CPPUNIT_ASSERT( fabs(sums - histogram->area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+
+  // add upon larger
+  {
+    Histogram::samples_t more_values;
+    more_values += 0.5, 1.25, 2.5,3., 4.2;
+    Histogram otherhistogram(more_values, 5);
+    const double areas = histogram->area() + otherhistogram.area();
+
+    // check that sum is now sum of both
+    otherhistogram += *histogram;
+//    CPPUNIT_ASSERT_EQUAL( areas, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(areas - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
+
+  // add upon smaller
+  {
+    Histogram::samples_t more_values;
+    more_values += 1.75,2.5,3.;
+    Histogram otherhistogram(more_values, 3);
+    const double areas = histogram->area() + otherhistogram.area();
+
+    // check that sum is now sum of both
+    otherhistogram += *histogram;
+//    CPPUNIT_ASSERT_EQUAL( areas, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(areas - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
 }
 
@@ -265 +289 @@
   sampled_values += 1.,2.,3.,4.;
   histogram = new Histogram(sampled_values, 4);
-  Histogram::samples_t more_values;
-  more_values += 1.75,2.5,3.;
-  Histogram otherhistogram(more_values, 3);
-  const double difference = histogram->area() - otherhistogram.area();
-
-  // check that sum is now difference of both
-  *histogram -= otherhistogram;
-  CPPUNIT_ASSERT( fabs(difference - histogram->area()) < std::numeric_limits<double>::epsilon()*1e+1 );
-}
-
+
+  // subtract smaller
+  {
+    Histogram::samples_t more_values;
+    more_values += 1.75,2.5,3.;
+    Histogram otherhistogram(more_values, 3);
+    const double difference = otherhistogram.area() - histogram->area();
+
+    // check that sum is now difference of both
+    otherhistogram -= *histogram;
+//    CPPUNIT_ASSERT_EQUAL( difference, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(difference - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
+
+  // subtract larger
+  {
+    Histogram::samples_t more_values;
+    more_values += 0.5, 1.25, 2.5,3., 4.2;
+    Histogram otherhistogram(more_values, 5);
+    const double difference = otherhistogram.area() - histogram->area();
+
+    // check that sum is now difference of both
+    otherhistogram -= *histogram;
+//    CPPUNIT_ASSERT_EQUAL( difference, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(difference - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
+}
+