Changeset 1c365e

Timestamp:

Nov 8, 2012, 1:13:52 PM (12 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:

3f6bbb

Parents:

c4fd03

git-author:

Frederik Heber <heber@…> (07/31/12 13:08:48)

git-committer:

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

Message:

Split getBin into getLowerEndBin() and getHigherEndBin().

• this functionality is required within the operator+=() and operator-=().

Location:

src/Fragmentation/Histogram

Files:

• Histogram.cpp (modified) (3 diffs)
• Histogram.hpp (modified) (1 diff)
• unittests/HistogramUnitTest.cpp (modified) (2 diffs)
• unittests/HistogramUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/Histogram/Histogram.cpp

@@ -101 +101 @@
     BinCreator_t BinCreator( *miniter, binwidth );
     std::vector<Bin_t> vectorbins;
-    // we need one extra bin for getBin()'s find to work properly
+    // we need one extra bin for get...Bin()'s find to work properly
     vectorbins.resize(CountBins+1, Bin_t( make_pair(0., 0.) ) );
     std::generate( vectorbins.begin(), vectorbins.end(), BinCreator );
@@ -111 +111 @@
     // 4. place each sample into bin
     BOOST_FOREACH( double value, samples) {
-      const Bins_t::iterator biniter = getBin(value);
+      const Bins_t::iterator biniter = getLowerEndBin(value);
       ASSERT( biniter != bins.end(),
           "Histogram::Histogram() - cannot find bin for value from given samples.");
@@ -139 +139 @@
 }
 
-Histogram::Bins_t::iterator Histogram::getBin(const double _value)
+Histogram::Bins_t::iterator Histogram::getLowerEndBin(const double _value)
 {
-  // \note we may use equal_range as our bins are always sorted
+  // lower bound returns key that is equal or greater
   Bins_t::iterator iter = bins.lower_bound(_value);
-  // if we are not on the boundary we have to step back by one
   if (iter != bins.end()) {
-    if (_value != iter->first)
-      --iter;
+    // if we are not on the boundary we always have to step back by one
+    if (_value != iter->first) {
+      if (iter != bins.begin()) {
+          --iter;
+      } else {
+        iter = bins.end();
+      }
+    } else if (iter == --bins.end()) {
+      // if we actually are on boundary of "last bin", set to end
+      iter = bins.end();
+    }
   }
-  // if we actually are on boundary of "last bin", set to end
-  if ((_value == iter->first) && (iter == --bins.end()))
-      iter = bins.end();
+  return iter;
+}
+
+Histogram::Bins_t::iterator Histogram::getHigherEndBin(const double _value)
+{
+  // upper bound return key that is strictly greater
+  Bins_t::iterator iter = bins.upper_bound(_value);
+  // if we are on the boundary we have to step back by one
+  if (iter != bins.end())
+    if (_value == iter->first)
+      if (iter != bins.begin())
+          --iter;
 
   return iter;

src/Fragmentation/Histogram/Histogram.hpp

@@ -74 +74 @@
 
 private:
-  /** Returns the iterator to the bin into which the \a value fits.
+  /** Returns the iterator to the bin representing the lower end into which the \a value fits.
    *
    * @param _value value to fit.
    * @return iterator to bin or to bins.end() if not matching
    */
-  Bins_t::iterator getBin(const double _value);
+  Bins_t::iterator getLowerEndBin(const double _value);
+
+  /** Returns the iterator to the bin representing the upper end into which the \a value fits.
+   *
+   * @param _value value to fit.
+   * @return iterator to bin or to bins.end() if not matching
+   */
+  Bins_t::iterator getHigherEndBin(const double _value);
 
 private:

src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp

@@ -68 +68 @@
 }
 
-/** UnitTest for getBin()
+/** UnitTest for checking internal state after given samples
  */
-void HistogramTest::getBin_Test()
+void HistogramTest::internalState_Test()
 {
   // generate non-empty histogramgram
@@ -79 +79 @@
   CPPUNIT_ASSERT_EQUAL( (size_t)4+1, histogram->bins.size() );
   CPPUNIT_ASSERT( histogram->bins.end() != histogram->bins.begin() );
-  CPPUNIT_ASSERT_EQUAL( 1., histogram->bins.begin()->first );
+  CPPUNIT_ASSERT_EQUAL( 1., histogram->bins.begin()->second );
+  CPPUNIT_ASSERT_EQUAL( 0., (--histogram->bins.end())->second );
+}
+
+/** UnitTest for getLowerEndBin()
+ */
+void HistogramTest::getLowerEndBin_Test()
+{
+  // generate non-empty histogramgram
+  Histogram::samples_t sampled_values;
+  sampled_values += 1.,2.,3.,4.;
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, sampled_values.size() );
+  histogram = new Histogram(sampled_values, 4);
 
   // check values inside
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(1.) );
-  CPPUNIT_ASSERT_EQUAL( 1., histogram->getBin(1.)->first );
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(2.) );
-  CPPUNIT_ASSERT_EQUAL( 2., histogram->getBin(2.)->first );
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(3.) );
-  CPPUNIT_ASSERT_EQUAL( 3., histogram->getBin(3.)->first );
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(4.) );
-  CPPUNIT_ASSERT_EQUAL( 4., histogram->getBin(4.)->first );
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(1.5) );
-  CPPUNIT_ASSERT_EQUAL( 1., histogram->getBin(1.5)->first );
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(2.5) );
-  CPPUNIT_ASSERT_EQUAL( 2., histogram->getBin(2.5)->first );
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(3.5) );
-  CPPUNIT_ASSERT_EQUAL( 3., histogram->getBin(3.5)->first );
-  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getBin(4.5) );
-  CPPUNIT_ASSERT_EQUAL( 4., histogram->getBin(4.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(1.) );
+  CPPUNIT_ASSERT_EQUAL( 1., histogram->getLowerEndBin(1.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(2.) );
+  CPPUNIT_ASSERT_EQUAL( 2., histogram->getLowerEndBin(2.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(3.) );
+  CPPUNIT_ASSERT_EQUAL( 3., histogram->getLowerEndBin(3.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(4.) );
+  CPPUNIT_ASSERT_EQUAL( 4., histogram->getLowerEndBin(4.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(1.5) );
+  CPPUNIT_ASSERT_EQUAL( 1., histogram->getLowerEndBin(1.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(2.5) );
+  CPPUNIT_ASSERT_EQUAL( 2., histogram->getLowerEndBin(2.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(3.5) );
+  CPPUNIT_ASSERT_EQUAL( 3., histogram->getLowerEndBin(3.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getLowerEndBin(4.5) );
+  CPPUNIT_ASSERT_EQUAL( 4., histogram->getLowerEndBin(4.5)->first );
 
   // check values outside
-  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getBin(.9) );
-  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getBin(5.01) );
-  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getBin(5.) );
+  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getLowerEndBin(.9) );
+  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getLowerEndBin(5.01) );
+  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getLowerEndBin(5.) );
 }
 
-/** UnitTest for isEmpty
+/** UnitTest for getHigherEndBin()
+ */
+void HistogramTest::getHigherEndBin_Test()
+{
+  // generate non-empty histogramgram
+  Histogram::samples_t sampled_values;
+  sampled_values += 1.,2.,3.,4.;
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, sampled_values.size() );
+  histogram = new Histogram(sampled_values, 4);
+
+  // check values inside
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(.5) );
+  CPPUNIT_ASSERT_EQUAL( 1., histogram->getHigherEndBin(.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(1.) );
+  CPPUNIT_ASSERT_EQUAL( 2., histogram->getHigherEndBin(1.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(2.) );
+  CPPUNIT_ASSERT_EQUAL( 3., histogram->getHigherEndBin(2.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(3.) );
+  CPPUNIT_ASSERT_EQUAL( 4., histogram->getHigherEndBin(3.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(4.) );
+  CPPUNIT_ASSERT_EQUAL( 5., histogram->getHigherEndBin(4.)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getHigherEndBin(5.) );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(1.5) );
+  CPPUNIT_ASSERT_EQUAL( 2., histogram->getHigherEndBin(1.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(2.5) );
+  CPPUNIT_ASSERT_EQUAL( 3., histogram->getHigherEndBin(2.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(3.5) );
+  CPPUNIT_ASSERT_EQUAL( 4., histogram->getHigherEndBin(3.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(4.5) );
+  CPPUNIT_ASSERT_EQUAL( 5., histogram->getHigherEndBin(4.5)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getHigherEndBin(5.5) );
+
+  // check values outside
+  CPPUNIT_ASSERT( histogram->bins.end() != histogram->getHigherEndBin(-.1) );
+  CPPUNIT_ASSERT_EQUAL( 1., histogram->getHigherEndBin(-.1)->first );
+  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getHigherEndBin(5.01) );
+  CPPUNIT_ASSERT( histogram->bins.end() == histogram->getHigherEndBin(5.) );
+}
+
+/** UnitTest for isEmpty()
  */
 void HistogramTest::isEmpty_Test()

src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp

@@ -24 +24 @@
 {
     CPPUNIT_TEST_SUITE( HistogramTest) ;
-    CPPUNIT_TEST ( getBin_Test );
+    CPPUNIT_TEST ( internalState_Test );
+    CPPUNIT_TEST ( getLowerEndBin_Test );
+    CPPUNIT_TEST ( getHigherEndBin_Test );
     CPPUNIT_TEST ( isEmpty_Test );
     CPPUNIT_TEST ( operator_Test );
@@ -32 +34 @@
       void setUp();
       void tearDown();
-      void getBin_Test();
+      void internalState_Test();
+      void getLowerEndBin_Test();
+      void getHigherEndBin_Test();
       void isEmpty_Test();
       void operator_Test();