Changeset 184615 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Dec 10, 2012, 10:10:58 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:

a3112d

Parents:

c699f4

git-author:

Frederik Heber <heber@…> (08/31/12 16:27:22)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:58)

Message:

Extracted createMatrixNrLookup() into own header file.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -47 +47 @@
 #include "JobMarket/Jobs/FragmentJob.hpp"
 
+#include "Fragmentation/Automation/createMatrixNrLookup.hpp"
 #include "Fragmentation/Automation/extractJobIds.hpp"
 #include "Fragmentation/Automation/MPQCFragmentController.hpp"
@@ -133 +134 @@
 
 
-/** Creates a lookup from FragmentJob::id to the true fragment  number.
- *
- * @param jobids vector with job ids
- * @param FragmentCounter total number of fragments on return
- * @return Lookup up-map
- */
-std::map< JobId_t, size_t > createMatrixNrLookup(
-    const std::vector<JobId_t> &jobids,
-    size_t &FragmentCounter)
-{
-  // align fragments
-  std::map< JobId_t, size_t > MatrixNrLookup;
-  FragmentCounter = 0;
-  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 =
-#endif
-        MatrixNrLookup.insert( std::make_pair(*iter, FragmentCounter++) );
-    ASSERT( inserter.second,
-        "createMatrixNrLookup() - two results have same id "
-        +toString(*iter)+".");
-  }
-  LOG(1, "INFO: There are " << FragmentCounter << " fragments.");
-  return MatrixNrLookup;
-}
 
 /** Place results from FragmentResult into EnergyMatrix and ForceMatrix.