Changeset 8a0e78 for src/Fragmentation

Timestamp:

Nov 16, 2012, 2:13:45 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:

ff9963

Parents:

a96b02

git-author:

Frederik Heber <heber@…> (08/03/12 08:57:10)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:45)

Message:

Added IndexSetContainer::countSetsTillLevel() to count sets up to size.

• we require this function in SummationUnitTest.
• also added unit test function.

Location:

src/Fragmentation/Summation

Files:

• IndexSetContainer.cpp (modified) (2 diffs)
• IndexSetContainer.hpp (modified) (1 diff)
• unittests/IndexSetContainerUnitTest.cpp (modified) (1 diff)
• unittests/IndexSetContainerUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/Summation/IndexSetContainer.cpp

@@ -37 +37 @@
 
 #include "IndexSetContainer.hpp"
+
+#include <iterator>
 
 #include "CodePatterns/Log.hpp"
@@ -77 +79 @@
   }
 }
+
+size_t IndexSetContainer::countSetsTillLevel(const size_t level) const
+{
+  // check if any sets are present
+  if (getContainer().empty())
+    return 0;
+  // define ends of interval
+  SortedVector<IndexSet>::Container_t::const_iterator start = getContainer().begin();
+  SortedVector<IndexSet>::Container_t::const_iterator end = --getContainer().end();
+  // check whether all are smaller
+  if ((*end)->size() <= level)
+    return getContainer().size();
+  // check whether all are larger
+  if ((*start)->size() > level)
+    return 0;
+  // continue as long as interval has more than one element
+  while (std::distance(start, end) > 1) {
+    // create iterator in between
+    SortedVector<IndexSet>::Container_t::const_iterator midpoint = start;
+    std::advance( midpoint, std::distance(start, end)/2 );
+    // check iter and half the interval
+    if ((*midpoint)->size() <= level)
+      start = midpoint;
+    else
+      end = midpoint;
+  }
+  return std::distance(getContainer().begin(), end);
+}

src/Fragmentation/Summation/IndexSetContainer.hpp

@@ -74 +74 @@
   explicit IndexSetContainer(const KeySetsContainer &_keysets);
 
+  /** Sum up the number of IndexSets with indices less or equal to \a level.
+   *
+   * Sadly, we have to re-implement a binary search as size_t != IndexSet::ptr.
+   *
+   * @param level maximum set size
+   * @return number of sets up till \a level
+   */
+  size_t countSetsTillLevel(const size_t level) const;
+
 private:
   /** Helper function to get the super set out of a KeySetsContainer.

src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp

@@ -161 +161 @@
 
 }
+
+/** Unit tests for countSetsTillLevel()
+ *
+ */
+void IndexSetContainerTest::countSetsTillLevelTest()
+{
+  SV = new IndexSetContainer(allsets);
+
+  CPPUNIT_ASSERT_EQUAL( (size_t)0, SV->countSetsTillLevel(0) );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, SV->countSetsTillLevel(1) );
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, SV->countSetsTillLevel(2) );
+  CPPUNIT_ASSERT_EQUAL( (size_t)5, SV->countSetsTillLevel(3) );
+  CPPUNIT_ASSERT_EQUAL( (size_t)6, SV->countSetsTillLevel(4) );
+  CPPUNIT_ASSERT_EQUAL( (size_t)6, SV->countSetsTillLevel(5) );
+}

src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp

@@ -31 +31 @@
     CPPUNIT_TEST ( insertTest );
     CPPUNIT_TEST ( KeySetContainerTest );
+    CPPUNIT_TEST ( countSetsTillLevelTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -40 +41 @@
       void insertTest();
       void KeySetContainerTest();
+      void countSetsTillLevelTest();
 
 private: