Changeset c9f9bb for src/Fragmentation/Converter/DataConverter.hpp

Timestamp:

Nov 27, 2012, 8:35:34 AM (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:

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.

File:

• src/Fragmentation/Converter/DataConverter.hpp (modified) (13 diffs)

src/Fragmentation/Converter/DataConverter.hpp

@@ -15 +15 @@
 #endif
 
-#include <vector>
+#include <map>
 #include <boost/fusion/sequence.hpp>
 
@@ -38 +38 @@
 template <typename source, typename dest>
 inline void convertDataTo(
-    const std::vector<source> &fragmentData,
-    std::vector<dest> &MPQCData_fused)
+    const std::map<JobId_t, source> &fragmentData,
+    std::map<JobId_t, dest> &MPQCData_fused)
 {
   MPQCData_fused.clear();
@@ -46 +46 @@
 template <>
 inline void convertDataTo<MPQCData, MPQCDataEnergyMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataEnergyMap_t> &MPQCData_Energy_fused)
+    const std::map<JobId_t, MPQCData> &fragmentData,
+    std::map<JobId_t, MPQCDataEnergyMap_t> &MPQCData_Energy_fused)
 {
   // energy_t
   MPQCData_Energy_fused.clear();
-  MPQCData_Energy_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+  for(std::map<JobId_t, MPQCData>::const_iterator dataiter = fragmentData.begin();
       dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
+    const MPQCData &extractedData = dataiter->second;
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     MPQCDataEnergyMap_t instance;
@@ -66 +65 @@
     boost::fusion::at_key<MPQCDataFused::energy_hcore>(instance) = extractedData.energies.hcore;
     boost::fusion::at_key<MPQCDataFused::energy_eigenvalues>(instance) = extractedData.energies.eigenvalues;
-    MPQCData_Energy_fused.push_back(instance);
+    MPQCData_Energy_fused.insert( std::make_pair(dataiter->first, instance) );
   }
 }
@@ -73 +72 @@
 template <>
 inline void convertDataTo<VMGData, VMGDataMap_t>(
-    const std::vector<VMGData> &longrangeData,
-    std::vector<VMGDataMap_t> &VMGData_fused)
+    const std::map<JobId_t, VMGData> &longrangeData,
+    std::map<JobId_t, VMGDataMap_t> &VMGData_fused)
 {
   // energy_t
   VMGData_fused.clear();
-  VMGData_fused.reserve(longrangeData.size());
-  for(std::vector<VMGData>::const_iterator dataiter = longrangeData.begin();
+  for(std::map<JobId_t, VMGData>::const_iterator dataiter = longrangeData.begin();
       dataiter != longrangeData.end(); ++dataiter) {
-    const VMGData &extractedData = *dataiter;
+    const VMGData &extractedData = dataiter->second;
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     VMGDataMap_t instance;
@@ -87 +85 @@
     boost::fusion::at_key<VMGDataFused::energy_potential>(instance) = extractedData.sampled_potential.integral();
     boost::fusion::at_key<VMGDataFused::energy_long>(instance) = extractedData.e_long;
-    VMGData_fused.push_back(instance);
+    VMGData_fused.insert( std::make_pair(dataiter->first, instance) );
   }
 }
@@ -93 +91 @@
 
 inline void convertMPQCDatatoForceMap(
-    const std::vector<MPQCData> &fragmentData,
+    const std::map<JobId_t, MPQCData> &fragmentData,
     const KeySetsContainer &ForceKeySet,
-    std::vector<MPQCDataForceMap_t> &MPQCData_Force_fused)
+    std::map<JobId_t, MPQCDataForceMap_t> &MPQCData_Force_fused)
 {
   // forces
@@ -101 +99 @@
       "FragmentationAutomationAction::performCall() - indices and fragmentData differ in size.");
   MPQCData_Force_fused.clear();
-  MPQCData_Force_fused.reserve(fragmentData.size());
-  std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+  std::map<JobId_t, MPQCData>::const_iterator dataiter = fragmentData.begin();
   KeySetsContainer::ArrayOfIntVectors::const_iterator arrayiter = ForceKeySet.KeySets.begin();
   for(;dataiter != fragmentData.end(); ++dataiter, ++arrayiter) {
-    const MPQCData &extractedData = *dataiter;
+    const MPQCData &extractedData = dataiter->second;
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     MPQCDataForceMap_t instance;
@@ -112 +109 @@
     boost::fusion::at_key<MPQCDataFused::forces>(instance) =
         IndexedVectors(indices, extractedData.forces);
-    MPQCData_Force_fused.push_back(instance);
+    MPQCData_Force_fused.insert( std::make_pair(dataiter->first, instance) );
   }
 }
@@ -118 +115 @@
 template <>
 inline void convertDataTo<MPQCData, MPQCDataGridMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataGridMap_t> &MPQCData_Grid_fused)
+    const std::map<JobId_t, MPQCData> &fragmentData,
+    std::map<JobId_t, MPQCDataGridMap_t> &MPQCData_Grid_fused)
 {
   // sampled_grid
   MPQCData_Grid_fused.clear();
-  MPQCData_Grid_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+  for(std::map<JobId_t, MPQCData>::const_iterator dataiter = fragmentData.begin();
       dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
+    const MPQCData &extractedData = dataiter->second;
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     MPQCDataGridMap_t instance;
     boost::fusion::at_key<MPQCDataFused::sampled_grid>(instance) = extractedData.sampled_grid;
-    MPQCData_Grid_fused.push_back(instance);
+    MPQCData_Grid_fused.insert( std::make_pair(dataiter->first, instance) );
   }
 }
@@ -136 +132 @@
 template <>
 inline void convertDataTo<MPQCData, MPQCDataFragmentMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataFragmentMap_t> &MPQCData_Fragment_fused)
+    const std::map<JobId_t, MPQCData> &fragmentData,
+    std::map<JobId_t, MPQCDataFragmentMap_t> &MPQCData_Fragment_fused)
 {
   // fragment
   MPQCData_Fragment_fused.clear();
-  MPQCData_Fragment_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+  for(std::map<JobId_t, MPQCData>::const_iterator dataiter = fragmentData.begin();
       dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
+    const MPQCData &extractedData = dataiter->second;
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     MPQCDataFragmentMap_t instance;
     boost::fusion::at_key<MPQCDataFused::fragment>(instance) =
         Fragment(extractedData.positions, extractedData.charges);
-    MPQCData_Fragment_fused.push_back(instance);
+    MPQCData_Fragment_fused.insert( std::make_pair(dataiter->first, instance) );
   }
 }
@@ -155 +150 @@
 template <>
 inline void convertDataTo<MPQCData, MPQCDataTimeMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataTimeMap_t> &MPQCData_Time_fused)
+    const std::map<JobId_t, MPQCData> &fragmentData,
+    std::map<JobId_t, MPQCDataTimeMap_t> &MPQCData_Time_fused)
 {
   // times
   MPQCData_Time_fused.clear();
-  MPQCData_Time_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+  for(std::map<JobId_t, MPQCData>::const_iterator dataiter = fragmentData.begin();
       dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
+    const MPQCData &extractedData = dataiter->second;
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     MPQCDataTimeMap_t instance;
@@ -169 +163 @@
     boost::fusion::at_key<MPQCDataFused::times_cputime>(instance) = extractedData.times.cputime;
     boost::fusion::at_key<MPQCDataFused::times_flops>(instance) = extractedData.times.flops;
-    MPQCData_Time_fused.push_back(instance);
+    MPQCData_Time_fused.insert( std::make_pair(dataiter->first, instance) );
   }
 }