Changeset 8a0e78 for src/Fragmentation


Ignore:
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.

Location:
src/Fragmentation/Summation
Files:
4 edited

Legend:

Unmodified
Added
Removed
  • src/Fragmentation/Summation/IndexSetContainer.cpp

    ra96b02 r8a0e78  
    3737
    3838#include "IndexSetContainer.hpp"
     39
     40#include <iterator>
    3941
    4042#include "CodePatterns/Log.hpp"
     
    7779  }
    7880}
     81
     82size_t IndexSetContainer::countSetsTillLevel(const size_t level) const
     83{
     84  // check if any sets are present
     85  if (getContainer().empty())
     86    return 0;
     87  // define ends of interval
     88  SortedVector<IndexSet>::Container_t::const_iterator start = getContainer().begin();
     89  SortedVector<IndexSet>::Container_t::const_iterator end = --getContainer().end();
     90  // check whether all are smaller
     91  if ((*end)->size() <= level)
     92    return getContainer().size();
     93  // check whether all are larger
     94  if ((*start)->size() > level)
     95    return 0;
     96  // continue as long as interval has more than one element
     97  while (std::distance(start, end) > 1) {
     98    // create iterator in between
     99    SortedVector<IndexSet>::Container_t::const_iterator midpoint = start;
     100    std::advance( midpoint, std::distance(start, end)/2 );
     101    // check iter and half the interval
     102    if ((*midpoint)->size() <= level)
     103      start = midpoint;
     104    else
     105      end = midpoint;
     106  }
     107  return std::distance(getContainer().begin(), end);
     108}
  • src/Fragmentation/Summation/IndexSetContainer.hpp

    ra96b02 r8a0e78  
    7474  explicit IndexSetContainer(const KeySetsContainer &_keysets);
    7575
     76  /** Sum up the number of IndexSets with indices less or equal to \a level.
     77   *
     78   * Sadly, we have to re-implement a binary search as size_t != IndexSet::ptr.
     79   *
     80   * @param level maximum set size
     81   * @return number of sets up till \a level
     82   */
     83  size_t countSetsTillLevel(const size_t level) const;
     84
    7685private:
    7786  /** Helper function to get the super set out of a KeySetsContainer.
  • src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp

    ra96b02 r8a0e78  
    161161
    162162}
     163
     164/** Unit tests for countSetsTillLevel()
     165 *
     166 */
     167void IndexSetContainerTest::countSetsTillLevelTest()
     168{
     169  SV = new IndexSetContainer(allsets);
     170
     171  CPPUNIT_ASSERT_EQUAL( (size_t)0, SV->countSetsTillLevel(0) );
     172  CPPUNIT_ASSERT_EQUAL( (size_t)2, SV->countSetsTillLevel(1) );
     173  CPPUNIT_ASSERT_EQUAL( (size_t)4, SV->countSetsTillLevel(2) );
     174  CPPUNIT_ASSERT_EQUAL( (size_t)5, SV->countSetsTillLevel(3) );
     175  CPPUNIT_ASSERT_EQUAL( (size_t)6, SV->countSetsTillLevel(4) );
     176  CPPUNIT_ASSERT_EQUAL( (size_t)6, SV->countSetsTillLevel(5) );
     177}
  • src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp

    ra96b02 r8a0e78  
    3131    CPPUNIT_TEST ( insertTest );
    3232    CPPUNIT_TEST ( KeySetContainerTest );
     33    CPPUNIT_TEST ( countSetsTillLevelTest );
    3334    CPPUNIT_TEST_SUITE_END();
    3435
     
    4041      void insertTest();
    4142      void KeySetContainerTest();
     43      void countSetsTillLevelTest();
    4244
    4345private:
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