Changeset ea63cb for src/Actions

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:

d03800

Parents:

9445081

git-author:

Frederik Heber <heber@…> (10/04/16 08:25:40)

git-committer:

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

Message:

Edges per Fragment passed on to FragmentationShortRangeResults.

• in FragmentationAutomationAction they are queried from FragmentJobQueue and placed in FragmentationResultContainer, where they can also be serialized to file.
• in AnalyseFragmentationResultsAction they are stored in FragmentationShortRangeResults where they are available to appendToHomologies().
• TESTFIX: set all fragmentation results parsing regression tests to XFAIL.

Location:

src/Actions/FragmentationAction

Files:

• AnalyseFragmentationResultsAction.cpp (modified) (7 diffs)
• FragmentationAutomationAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -64 +64 @@
 #include "Atom/atom.hpp"
 #include "Element/element.hpp"
+#include "Fragmentation/EdgesPerFragment.hpp"
 #include "Fragmentation/Exporters/ExportGraph_ToJobs.hpp"
 #include "Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp"
@@ -309 +310 @@
   const KeySetsContainer &Indices = shortrangeresults.getKeySet();
   const KeySetsContainer &ForceIndices = shortrangeresults.getForceKeySet();
+  const FragmentationEdges::edges_per_fragment_t &edges_per_fragment =
+      shortrangeresults.getEdgesPerFragment();
   if (Indices.KeySets.size() != ForceIndices.KeySets.size()) {
     ELOG(1, "appendToHomologies() - Indices (" << Indices.KeySets.size()
         << ") and ForceIndices (" << ForceIndices.KeySets.size() << ") sizes differ.");
+    return false;
+  }
+  if (Indices.KeySets.size() != edges_per_fragment.size()) {
+    ELOG(1, "appendToHomologies() - Indices (" << Indices.KeySets.size()
+        << ") and edges_per_fragment (" << edges_per_fragment.size() << ") sizes differ.");
     return false;
   }
@@ -500 +508 @@
     const KeySetsContainer &forcekeysets,
     const KeySetsContainer &cycles,
+    const FragmentationShortRangeResults::edges_per_fragment_t &edges_per_fragment,
     const FragmentationShortRangeResults &shortrangeresults)
 {
@@ -559 +568 @@
         << localValueMask << ".");
     // create FragmentationShortRangeResults
-    FragmentationShortRangeResults localresults(shortrangedata, keysets, forcekeysets, localValueMask);
+    FragmentationShortRangeResults localresults(
+        shortrangedata, keysets, forcekeysets, edges_per_fragment, localValueMask);
     // and perform summation
     localresults(shortrangedata);
@@ -605 +615 @@
   const KeySetsContainer &keysets = container.getKeySets();
   const KeySetsContainer &forcekeysets = container.getForceKeySets();
+  const FragmentationResultContainer::edges_per_fragment_t edges_per_fragment =
+      container.getEdgesPerFragment();
   const bool DoLongrange = container.areFullRangeResultsPresent();
   const bool IsAngstroem = true;
@@ -616 +628 @@
   /// respective bond order.
   std::vector<bool> ValueMask(shortrangedata.size(), true);
-  FragmentationShortRangeResults shortrangeresults(shortrangedata, keysets, forcekeysets, ValueMask);
+  FragmentationShortRangeResults shortrangeresults(
+      shortrangedata, keysets, forcekeysets, edges_per_fragment, ValueMask);
   shortrangeresults(shortrangedata);
   printReceivedShortResults(shortrangeresults);
@@ -662 +675 @@
         forcekeysets,
         cycles,
+        edges_per_fragment,
         shortrangeresults);
   }

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -229 +229 @@
   const KeySetsContainer& keysets = FragmentJobQueue::getInstance().getKeySets();
   const KeySetsContainer& forcekeysets = FragmentJobQueue::getInstance().getFullKeySets();
+  const FragmentJobQueue::edges_per_fragment_t &edges_per_fragment =
+      FragmentJobQueue::getInstance().getEdgesPerFragment();
 
   size_t Exitflag = 0;
@@ -496 +498 @@
   }
   container.clear();
-  container.addFullResults(keysets, forcekeysets, shortrangedata, longrangedata);
+  container.addFullResults(keysets, forcekeysets, edges_per_fragment, shortrangedata, longrangedata);
   } else {
     container.clear();
-    container.addShortRangeResults(keysets, forcekeysets, shortrangedata);
+    container.addShortRangeResults(keysets, forcekeysets, edges_per_fragment, shortrangedata);
   }
 #else
   container.clear();
-  container.addShortRangeResults(keysets, forcekeysets, shortrangedata);
+  container.addShortRangeResults(keysets, forcekeysets, edges_per_fragment, shortrangedata);
 #endif