Changeset 9445081 for src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

Timestamp:

Nov 4, 2016, 9:37:51 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:

ea63cb

Parents:

041a79

git-author:

Frederik Heber <heber@…> (10/04/16 08:06:18)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:51)

Message:

FragmentJobQueue additionally stores the bond graph as an edge set per fragment/job.

• added SaturatedFragment::getEdges() that returns the set of edges, indices rewritten (starting at 0), and hydrogens included, i.e. matching with the lines in the output config.
• ExportGraph_ToJobs::operator() additionally queries for the edge set and places it in the JobQueue.

File:

• src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) (4 diffs)

src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

@@ -227 +227 @@
   KeySetsContainer KeySets;
   KeySetsContainer FullKeySets;
+  FragmentJobQueue::edges_per_fragment_t edges_per_fragment;
   jobs.reserve(TotalGraph.size());
   LOG(1, "INFO: Creating " << TotalGraph.size() << " possible bond fragmentation jobs.");
@@ -255 +256 @@
     const KeySet &set = CurrentFragment->getKeySet();
     LOG(2, "INFO: Creating bond fragment job for set " << set << ".");
+
+    // gather all edges
+    FragmentationEdges::edges_t edges = CurrentFragment->getEdges();
 
     SamplingGridProperties fragment_window(grid);
@@ -315 +319 @@
       KeySets.insert(indices, order);
       FullKeySets.insert(forceindices, order);
+      edges_per_fragment.push_back(edges);
     }
     // store force index reference file
@@ -326 +331 @@
 
   // push final jobs
-  FragmentJobQueue::getInstance().addJobs(jobs, KeySets, FullKeySets);
+  FragmentJobQueue::getInstance().addJobs(jobs, KeySets, FullKeySets, edges_per_fragment);
 
   return true;