Changeset 343401 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

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:

ffe057

Parents:

3dd32f

git-author:

Frederik Heber <heber@…> (08/27/12 16:00:03)

git-committer:

Frederik Heber <heber@…> (11/27/12 08:35:34)

Message:

longrangeData nows needs its own MatrixNrLookup, since job ids are different.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (10 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -211 +211 @@
   for (std::vector<JobId_t>::const_iterator iter = jobids.begin();
       iter != jobids.end(); ++iter) {
+    LOG(3, "DEBUG: Inserting (" << *iter << "," << FragmentCounter << ").");
 #ifndef NDEBUG
     std::pair< std::map< JobId_t, size_t >::iterator, bool> inserter =
@@ -503 +504 @@
 }
 
+template <typename T>
+std::vector<JobId_t> extractJobIds(const std::map<JobId_t, T> &iddata)
+{
+  // create a vector of all job ids
+  std::vector<JobId_t> jobids;
+  std::transform(iddata.begin(),iddata.end(),
+      std::back_inserter(jobids),
+      boost::bind(&std::map<JobId_t,T>::value_type::first, boost::lambda::_1 )
+  );
+  return jobids;
+}
+
 /** Print MPQCData from received results.
  *
@@ -520 +533 @@
     SamplingGrid &full_sample)
 {
-  // create a vector of all job ids
-  std::vector<JobId_t> jobids;
-  std::transform(fragmentData.begin(),fragmentData.end(),
-      std::back_inserter(jobids),
-      boost::bind( &std::map<JobId_t,MPQCData>::value_type::first, boost::lambda::_1 )
-  );
-
   // create lookup from job nr to fragment number
-  size_t FragmentCounter = 0;
-  const std::map< JobId_t, size_t > MatrixNrLookup =
-      createMatrixNrLookup(jobids, FragmentCounter);
+  size_t MPQCFragmentCounter = 0;
+  const std::vector<JobId_t> mpqcjobids = extractJobIds<MPQCData>(fragmentData);
+  const std::map< JobId_t, size_t > MPQCMatrixNrLookup =
+      createMatrixNrLookup(mpqcjobids, MPQCFragmentCounter);
+
+  size_t VMGFragmentCounter = 0;
+  const std::vector<JobId_t> vmgjobids = extractJobIds<VMGData>(longrangeData);
+  const std::map< JobId_t, size_t > VMGMatrixNrLookup =
+      createMatrixNrLookup(vmgjobids, VMGFragmentCounter);
 
   // initialise keysets
@@ -539 +551 @@
     std::stringstream filename;
     filename << FRAGMENTPREFIX << KEYSETFILE;
-    if (!KeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter)) return false;
+    if (!KeySet.ParseKeySets(KeySetFilename, filename.str(), MPQCFragmentCounter)) return false;
   }
 
@@ -546 +558 @@
     std::stringstream filename;
     filename << FRAGMENTPREFIX << FORCESFILE;
-    if (!ForceKeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter)) return false;
+    if (!ForceKeySet.ParseKeySets(KeySetFilename, filename.str(), MPQCFragmentCounter)) return false;
   }
 
@@ -561 +573 @@
     std::vector<MPQCDataEnergyMap_t> Result_Energy_fused(
         OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCDataEnergyVector_t>(
-            fragmentData, MatrixNrLookup, container, subsetmap));
+            fragmentData, MPQCMatrixNrLookup, container, subsetmap));
     std::vector<MPQCDataGridMap_t> Result_Grid_fused(
       OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCDataGridVector_t>(
-          fragmentData, MatrixNrLookup, container, subsetmap));
+          fragmentData, MPQCMatrixNrLookup, container, subsetmap));
     std::vector<MPQCDataTimeMap_t> Result_Time_fused(
       SumUpPerLevel<MPQCDataTimeMap_t, MPQCDataTimeVector_t>(
-          fragmentData, MatrixNrLookup, container, subsetmap));
+          fragmentData, MPQCMatrixNrLookup, container, subsetmap));
     std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused(
       OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCDataFragmentVector_t>(
-          fragmentData, MatrixNrLookup, container, subsetmap));
+          fragmentData, MPQCMatrixNrLookup, container, subsetmap));
 
     // force has extra converter
@@ -580 +592 @@
                 MPQCData_Force_fused,
                 container->getContainer(),
-                MatrixNrLookup,
+                MPQCMatrixNrLookup,
                 Result_Force_fused);
     boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
@@ -591 +603 @@
                 VMGData_Potential_fused,
                 container->getContainer(),
-                MatrixNrLookup);
+                VMGMatrixNrLookup);
     potentialSummer(subsetmap->getMaximumSubsetLevel());
     OrthogonalFullSummator<VMGDataMap_t, VMGDataFused::energy_potential> epotentialSummer(
@@ -597 +609 @@
                 VMGData_Potential_fused,
                 container->getContainer(),
-                MatrixNrLookup);
+                VMGMatrixNrLookup);
     epotentialSummer(subsetmap->getMaximumSubsetLevel());
     SamplingGrid full_sample = fullsolutionData.sampled_potential;
@@ -609 +621 @@
                 VMGData_Potential_fused,
                 container->getContainer(),
-                MatrixNrLookup);
+                VMGMatrixNrLookup);
     elongSummer(subsetmap->getMaximumSubsetLevel());
     double e_long = fullsolutionData.e_long;