Changeset 5281ff for src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

Timestamp:

May 3, 2013, 9:46:45 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:

e2925fd

Parents:

781408

git-author:

Frederik Heber <heber@…> (05/01/13 07:10:49)

git-committer:

Frederik Heber <heber@…> (05/03/13 09:46:45)

Message:

REFACTOR: extracted initLookups() in FragmentationLongRangeResults and ..ShortRange...

File:

• src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) (2 diffs)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -66 +66 @@
     ForceKeySet(_ForceKeySet)
 {
+  initLookups(fragmentData, longrangeData);
+
+  // convert KeySetContainer to IndexSetContainer
+  container.reset(new IndexSetContainer(KeySet));
+  // create the map of all keysets
+  subsetmap.reset(new SubsetMap(*container));
+}
+
+void FragmentationLongRangeResults::initLookups(
+    const std::map<JobId_t,MPQCData> &fragmentData,
+    std::map<JobId_t,VMGData> &longrangeData
+    )
+{
   // create lookup from job nr to fragment number
   size_t MPQCFragmentCounter = 0;
@@ -76 +89 @@
   VMGMatrixNrLookup =
       createMatrixNrLookup(vmgjobids, VMGFragmentCounter);
-
-  // convert KeySetContainer to IndexSetContainer
-  container.reset(new IndexSetContainer(KeySet));
-  // create the map of all keysets
-  subsetmap.reset(new SubsetMap(*container));
 }