Changeset 1dd419

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:

e4048f

Parents:

22c4f57

git-author:

Frederik Heber <heber@…> (07/27/12 13:35:38)

git-committer:

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

Message:

Added Histogram::getLowerEnd().

• this function helps where to add new bins in superpositions.

Location:

src/Fragmentation/Histogram

Files:

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

src/Fragmentation/Histogram/Histogram.cpp

@@ -257 +257 @@
 }
 
+Histogram::BinLowerEnd Histogram::getLowerEnd(const double _value) const
+{
+  // we need just one bin, to have an offset
+  const double offset = bins.begin()->first;
+  BinLowerEnd start = _value - offset;
+  // then divide by binwidth
+  const int integral = floor(start/binwidth);
+  //const double fraction = start - (double)integral;
+  start = offset + binwidth*integral;
+  return start;
+}
+
 double Histogram::area() const
 {

src/Fragmentation/Histogram/Histogram.hpp

@@ -100 +100 @@
    */
   Bins_t::iterator getHigherEndBin(const double _value);
- 
+
+  /** Returns the lower end regardless of whether such a bin exists.
+   *
+   * @param _value value to place into a bin
+   * @return start of would-be bin to contain this \a _value
+   */
+  BinLowerEnd getLowerEnd(const double _value) const;
+
   /** Helper function that contains all the logic of how to superpose two
    * histograms.

src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp

@@ -164 +164 @@
 }
 
+
+/** UnitTest for getLowerEnd()
+ */
+void HistogramTest::getLowerEnd_Test()
+{
+  // create non-empty histogram and test
+  Histogram::samples_t sampled_values;
+  sampled_values += 1.,2.,3.,4.;
+  histogram = new Histogram(sampled_values, 4);
+
+  // go through each bin and check against getLowerEnd()
+  for (Histogram::Bins_t::const_iterator iter = histogram->bins.begin();
+      iter != histogram->bins.end(); ++iter)
+    CPPUNIT_ASSERT_EQUAL( iter->first, histogram->getLowerEnd(iter->first) );
+
+  CPPUNIT_ASSERT_EQUAL( 7., histogram->getLowerEnd(7.2) );
+  CPPUNIT_ASSERT_EQUAL( -5., histogram->getLowerEnd(-4.5) );
+  CPPUNIT_ASSERT_EQUAL( 4000., histogram->getLowerEnd(4000.1) );
+  CPPUNIT_ASSERT_EQUAL( -4001., histogram->getLowerEnd(-4000.9) );
+}
+
 /** UnitTest for isEmpty()
  */

src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp

@@ -27 +27 @@
     CPPUNIT_TEST ( getLowerEndBin_Test );
     CPPUNIT_TEST ( getHigherEndBin_Test );
+    CPPUNIT_TEST ( getLowerEnd_Test );
     CPPUNIT_TEST ( isEmpty_Test );
     CPPUNIT_TEST ( areaTest );
@@ -40 +41 @@
       void getLowerEndBin_Test();
       void getHigherEndBin_Test();
+      void getLowerEnd_Test();
       void isEmpty_Test();
       void areaTest();