Changeset 814b8c for src/Actions

Timestamp:

Nov 4, 2016, 9:37:52 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

228340

Parents:

2ae400

git-author:

Frederik Heber <heber@…> (10/04/16 08:54:36)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:52)

Message:

AnalyseFragmentResults stores edge per fragment in value_t of HomologyContainer

• HomologyContainer has additional variable bond graph's edges in value_t which is also serialized.

File:

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

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -324 +324 @@
   KeySetsContainer::ArrayOfIntVectors::const_iterator iter = Indices.KeySets.begin();
   KeySetsContainer::ArrayOfIntVectors::const_iterator forceiter = ForceIndices.KeySets.begin();
+  FragmentationEdges::edges_per_fragment_t::const_iterator edgeiter = edges_per_fragment.begin();
 
   /// go through all fragments
-  for (;iter != Indices.KeySets.end(); ++iter, ++forceiter) // go through each IndexSet
+  for (;iter != Indices.KeySets.end(); ++iter, ++forceiter, ++edgeiter) // go through each IndexSet
   {
     /// create new graph entry in HomologyContainer which is (key,value) type
@@ -374 +375 @@
       return false;
     }
+    value.edges = *edgeiter;
     value.energy = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.second); // contributions