Ignore:
Timestamp:
Nov 27, 2012, 8:35:34 AM (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:
3dd32f
Parents:
995e2f
git-author:
Frederik Heber <heber@…> (08/27/12 11:51:09)
git-committer:
Frederik Heber <heber@…> (11/27/12 08:35:34)
Message:

Combining FragmentResult's id and ...Data in FragmentationAutomationAction's helpers.

  • all ...Data are always placed into map, hence associated to fragment job id.
  • necessitated changes to all ..Summators, ..SumUpPerLevel, and DataConverter.
Location:
src/Fragmentation/Summation
Files:
7 edited

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

    r995e2f rc9f9bb  
    3434   *
    3535   * \param _subsetmap map with hierarchy of IndexSet's
    36    * \param _data MPQCData converted to MPQCDataMap_t type
    37    * \param _jobids job ids to sum data in correct order
     36   * \param _data MPQCData converted to MPQCDataMap_t type, associated to the jobid
    3837   * \param _container container of IndexSet's such that each set has correct order
    3938   *        to job id and hence to _data.
    … …  
    4342  AllLevelOrthogonalSummator(
    4443      SubsetMap::ptr &_subsetmap,
    45       const std::vector<MapType> &_data,
    46       const std::vector<JobId_t> &_jobids,
     44      const std::map<JobId_t, MapType> &_data,
    4745      const IndexSetContainer::Container_t &_container,
    4846      std::map< JobId_t, size_t > &_MatrixNrLookup,  /* cannot make this const due to operator[] */
    … …  
    5048    subsetmap(_subsetmap),
    5149    data(_data),
    52     jobids(_jobids),
    5350    container(_container),
    5451    MatrixNrLookup(_MatrixNrLookup),
    … …  
    7067    // create OrthogonalSummator instance
    7168    OrthogonalSummator<MapType, MapKey> sum_value(
    72         subsetmap, data, jobids, container, MatrixNrLookup
     69        subsetmap, data, container, MatrixNrLookup
    7370        );
    7471    const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
    … …  
    8683  //!> Hierarchy of IndexSet's
    8784  SubsetMap::ptr &subsetmap;
    88   //!> vector of data converted from MPQCData
    89   const std::vector<MapType> &data;
    90   //!> vector of jobids
    91   const std::vector<JobId_t> &jobids;
     85  //!> map from jobids to data converted from MPQCData
     86  const std::map<JobId_t, MapType> &data;
    9287  //!> container with all IndexSet's
    9388  const IndexSetContainer::Container_t &container;

  • src/Fragmentation/Summation/AllLevelSummator.hpp

    r995e2f rc9f9bb  
    3434   *
    3535   * \param _subsetmap map with hierarchy of IndexSet's
    36    * \param _data MPQCData converted to MPQCDataMap_t type
    37    * \param _jobids job ids to sum data in correct order
     36   * \param _data MPQCData converted to MPQCDataMap_t type, associated to job id
    3837   * \param _container container of IndexSet's such that each set has correct order
    3938   *        to job id and hence to _data.
    … …  
    4342  AllLevelSummator(
    4443      SubsetMap::ptr &_subsetmap,
    45       const std::vector<MapType> &_data,
    46       const std::vector<JobId_t> &_jobids,
     44      const std::map<JobId_t, MapType> &_data,
    4745      const IndexSetContainer::Container_t &_container,
    4846      std::map< JobId_t, size_t > &_MatrixNrLookup,  /* cannot make this const due to operator[] */
    … …  
    5048    subsetmap(_subsetmap),
    5149    data(_data),
    52     jobids(_jobids),
    5350    container(_container),
    5451    MatrixNrLookup(_MatrixNrLookup),
    … …  
    7067    // create Summator instance
    7168    Summator<MapType, MapKey> sum_value(
    72         subsetmap, data, jobids, container, MatrixNrLookup
     69        subsetmap, data, container, MatrixNrLookup
    7370        );
    7471    const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
    … …  
    8784  SubsetMap::ptr &subsetmap;
    8885  //!> vector of data converted from MPQCData
    89   const std::vector<MapType> &data;
    90   //!> vector of jobids
    91   const std::vector<JobId_t> &jobids;
     86  const std::map<JobId_t, MapType> &data;
    9287  //!> container with all IndexSet's
    9388  const IndexSetContainer::Container_t &container;

  • src/Fragmentation/Summation/OrthogonalFullSummator.hpp

    r995e2f rc9f9bb  
    4040   *
    4141   * \param _subsetmap map with hierarchy of IndexSet's
    42    * \param _data MPQCData converted to MPQCDataMap_t type
    43    * \param _jobids job ids to sum data in correct order
     42   * \param _data MPQCData converted to MPQCDataMap_t type, associated to job id
    4443   * \param _container container of IndexSet's such that each set has correct order
    4544   *        to job id and hence to _data.
    … …  
    4847  OrthogonalFullSummator(
    4948      SubsetMap::ptr &_subsetmap,
    50       const std::vector<MapType> &_data,
    51       const std::vector<JobId_t> &_jobids,
     49      const std::map<JobId_t, MapType> &_data,
    5250      const IndexSetContainer::Container_t &_container,
    5351      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
    5452    indices(getSubsets(_container)),
    55     values(createValues(_data, _jobids, _container, _MatrixNrLookup)),
     53    values(createValues(_data, _container, _MatrixNrLookup)),
    5654    OS(indices, values, _subsetmap)
    5755  {
    5856    ASSERT( _data.size() == _container.size(),
    5957        "OrthogonalFullSummator() - data and indices don't have same size.");
    60     ASSERT( _data.size() == _jobids.size(),
    61         "OrthogonalFullSummator() - data and ids don't have same size.");
    62     ASSERT( _jobids.size() == _MatrixNrLookup.size(),
     58    ASSERT( _data.size() == _MatrixNrLookup.size(),
    6359        "OrthogonalFullSummator() - ids and MatrixNrLookup don't have same size.");
    6460  }
    … …  
    107103   *
    108104   * @param data
    109    * @param jobids
    110105   * @param container
    111106   * @param MatrixNrLookup
    … …  
    113108   */
    114109  typename OrthogonalSummation<MapValue>::InputValues_t createValues(
    115       const std::vector<MapType> &data,
    116       const std::vector<JobId_t> &jobids,
     110      const std::map<JobId_t, MapType> &data,
    117111      const IndexSetContainer::Container_t &container,
    118112      std::map< JobId_t, size_t > &MatrixNrLookup)
    119113  {
    120114    typename OrthogonalSummation<MapValue>::InputValues_t values(container.size());
    121     typename std::vector<MapType>::const_iterator dataiter = data.begin();
    122     std::vector<size_t>::const_iterator iditer = jobids.begin();
    123     for (; dataiter != data.end(); ++dataiter, ++iditer) {
    124       const MapType &Data = *dataiter;
     115    for (typename std::map<JobId_t, MapType>::const_iterator dataiter = data.begin();
     116        dataiter != data.end(); ++dataiter) {
     117      const MapType &Data = dataiter->second;
     118      const JobId_t &jobid = dataiter->first;
    125119      const MapValue &value = boost::fusion::at_key<MapKey>(Data);
    126       values[ MatrixNrLookup[*iditer] ] = value;
     120      values[ MatrixNrLookup[jobid] ] = value;
    127121    }
    128122    return values;

  • src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp

    r995e2f rc9f9bb  
    2929template <typename TypeMap, typename TypeVector>
    3030std::vector<TypeMap> OrthogonalSumUpPerLevel(
    31     const std::vector<MPQCData> &fragmentData,
    32     const std::vector<JobId_t> &jobids,
     31    const std::map<JobId_t, MPQCData> &fragmentData,
    3332    std::map< JobId_t, size_t > &MatrixNrLookup,
    3433    const IndexSetContainer::ptr &container,
    … …  
    3736{
    3837  // place data into boost::fusion::map instance
    39   std::vector<TypeMap> MPQCData_fused;
     38  std::map<JobId_t, TypeMap> MPQCData_fused;
    4039  convertDataTo<MPQCData, TypeMap>(fragmentData, MPQCData_fused);
    4140  // instantiate summator
    … …  
    4443              subsetmap,
    4544              MPQCData_fused,
    46               jobids,
    4745              container->getContainer(),
    4846              MatrixNrLookup,

  • src/Fragmentation/Summation/OrthogonalSummator.hpp

    r995e2f rc9f9bb  
    6363   *
    6464   * \param _subsetmap map with hierarchy of IndexSet's
    65    * \param _data MPQCData converted to MPQCDataMap_t type
    66    * \param _jobids job ids to sum data in correct order
     65   * \param _data MPQCData converted to MPQCDataMap_t type, associated to job id
    6766   * \param _container container of IndexSet's such that each set has correct order
    6867   *        to job id and hence to _data.
    … …  
    7170  OrthogonalSummator(
    7271      SubsetMap::ptr &_subsetmap,
    73       const std::vector<MapType> &_data,
    74       const std::vector<JobId_t> &_jobids,
     72      const std::map<JobId_t, MapType> &_data,
    7573      const IndexSetContainer::Container_t &_container,
    7674      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
    7775    indices(getSubsets(_data.size(),_container)),
    78     values(createValues(_data, _jobids, _container, _MatrixNrLookup)),
     76    values(createValues(_data, _container, _MatrixNrLookup)),
    7977    OS(indices, values, _subsetmap)
    8078  {
    81     ASSERT( _data.size() == _jobids.size(),
    82         "OrthogonalSummator() - data and ids don't have same size.");
    83     ASSERT( _jobids.size() == _MatrixNrLookup.size(),
     79    ASSERT( _data.size() == _MatrixNrLookup.size(),
    8480        "OrthogonalSummator() - ids and MatrixNrLookup don't have same size.");
    8581  }
    … …  
    124120   *
    125121   * @param data
    126    * @param jobids
    127122   * @param container
    128123   * @param MatrixNrLookup
    … …  
    130125   */
    131126  typename OrthogonalSummation<MapValue>::InputValues_t createValues(
    132       const std::vector<MapType> &data,
    133       const std::vector<JobId_t> &jobids,
     127      const std::map<JobId_t, MapType> &data,
    134128      const IndexSetContainer::Container_t &container,
    135129      std::map< JobId_t, size_t > &MatrixNrLookup)
    … …  
    137131    // if the power set of , we don't need to get rid of the "union index set"
    138132    typename OrthogonalSummation<MapValue>::InputValues_t values(data.size());
    139     typename std::vector<MapType>::const_iterator dataiter = data.begin();
    140     std::vector<size_t>::const_iterator iditer = jobids.begin();
    141     for (; dataiter != data.end(); ++dataiter, ++iditer) {
    142       const MapType &Data = *dataiter;
     133    for (typename std::map<JobId_t, MapType>::const_iterator dataiter = data.begin();
     134        dataiter != data.end(); ++dataiter) {
     135      const MapType &Data = dataiter->second;
     136      const JobId_t &jobid = dataiter->first;
    143137      const MapValue &value = boost::fusion::at_key<MapKey>(Data);
    144       values[ MatrixNrLookup[*iditer] ] = value;
     138      values[ MatrixNrLookup[jobid] ] = value;
    145139    }
    146140    return values;

  • src/Fragmentation/Summation/SumUpPerLevel.hpp

    r995e2f rc9f9bb  
    2828template <typename TypeMap, typename TypeVector>
    2929std::vector<TypeMap> SumUpPerLevel(
    30     const std::vector<MPQCData> &fragmentData,
    31     const std::vector<JobId_t> &jobids,
     30    const std::map<JobId_t, MPQCData> &fragmentData,
    3231    std::map< JobId_t, size_t > &MatrixNrLookup,
    3332    const IndexSetContainer::ptr &container,
    … …  
    3635{
    3736  // place data into boost::fusion::map instance
    38   std::vector<TypeMap> MPQCData_fused;
     37  std::map<JobId_t, TypeMap> MPQCData_fused;
    3938  convertDataTo<MPQCData, TypeMap>(fragmentData, MPQCData_fused);
    4039  // instantiate summator
    … …  
    4342              subsetmap,
    4443              MPQCData_fused,
    45               jobids,
    4644              container->getContainer(),
    4745              MatrixNrLookup,

  • src/Fragmentation/Summation/Summator.hpp

    r995e2f rc9f9bb  
    6363   *
    6464   * \param _subsetmap map with hierarchy of IndexSet's
    65    * \param _data MPQCData converted to MPQCDataMap_t type
    66    * \param _jobids job ids to sum data in correct order
     65   * \param _data MPQCData converted to MPQCDataMap_t type, associated to job id
    6766   * \param _container container of IndexSet's such that each set has correct order
    6867   *        to job id and hence to _data.
    … …  
    7170  Summator(
    7271      SubsetMap::ptr &_subsetmap,
    73       const std::vector<MapType> &_data,
    74       const std::vector<JobId_t> &_jobids,
     72      const std::map<JobId_t, MapType> &_data,
    7573      const IndexSetContainer::Container_t &_container,
    7674      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
    7775    indices(getSubsets(_data.size(),_container)),
    78     values(createValues(_data, _jobids, _container, _MatrixNrLookup)),
     76    values(createValues(_data, _container, _MatrixNrLookup)),
    7977    OS(indices, values, _subsetmap)
    8078  {
    81     ASSERT( _data.size() == _jobids.size(),
    82         "Summator() - data and ids don't have same size.");
    83     ASSERT( _jobids.size() == _MatrixNrLookup.size(),
     79    ASSERT( _data.size() == _MatrixNrLookup.size(),
    8480        "Summator() - ids and MatrixNrLookup don't have same size.");
    8581  }
    … …  
    124120   *
    125121   * @param data
    126    * @param jobids
    127122   * @param container
    128123   * @param MatrixNrLookup
    … …  
    130125   */
    131126  typename Summation<MapValue>::InputValues_t createValues(
    132       const std::vector<MapType> &data,
    133       const std::vector<JobId_t> &jobids,
     127      const std::map<JobId_t, MapType> &data,
    134128      const IndexSetContainer::Container_t &container,
    135129      std::map< JobId_t, size_t > &MatrixNrLookup)
    … …  
    137131    // if we just have one indexset, we don't need to get rid of the "union index set"
    138132    typename Summation<MapValue>::InputValues_t values(data.size());
    139     typename std::vector<MapType>::const_iterator dataiter = data.begin();
    140     std::vector<size_t>::const_iterator iditer = jobids.begin();
    141     for (; dataiter != data.end(); ++dataiter, ++iditer) {
    142       const MapType &Data = *dataiter;
     133    for (typename std::map<JobId_t, MapType>::const_iterator dataiter = data.begin();
     134        dataiter != data.end(); ++dataiter) {
     135      const MapType &Data = dataiter->second;
     136      const JobId_t &jobid = dataiter->first;
    143137      const MapValue &value = boost::fusion::at_key<MapKey>(Data);
    144       values[ MatrixNrLookup[*iditer] ] = value;
     138      values[ MatrixNrLookup[jobid] ] = value;
    145139    }
    146140    return values;
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