Changeset ea63cb for src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp

Timestamp:

Nov 4, 2016, 9:37:51 AM (9 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, Candidate_v1.7.0, 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.

File:

• src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) (6 diffs)

src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp

@@ -45 +45 @@
     const KeySetsContainer &_keysets,
     const KeySetsContainer &_forcekeysets,
+    const edges_per_fragment_t &_edges_per_fragment,
     const shortrangedata_t &_shortrangedata,
     const longrangedata_t &_longrangedata
@@ -55 +56 @@
       "FragmentationResultContainer::addFullResults() - keysets ("
       +toString(_keysets.KeySets.size())+") and forcekeysets ("+toString(_forcekeysets.KeySets.size())
+      +") differ in size.");
+  ASSERT( _keysets.KeySets.size() == _edges_per_fragment.size(),
+      "FragmentationResultContainer::addFullResults() - keysets ("
+      +toString(_keysets.KeySets.size())+") and _edges_per_fragment ("+toString(_edges_per_fragment.size())
       +") differ in size.");
   ASSERT( _keysets.KeySets.size() == _shortrangedata.size(),
@@ -67 +72 @@
   keysets.insert(_keysets);
   forcekeysets.insert(_forcekeysets);
+  edges_per_fragment.insert(edges_per_fragment.end(), _edges_per_fragment.begin(), _edges_per_fragment.end());
   shortrangedata.insert(_shortrangedata.begin(), _shortrangedata.end());
   longrangedata.insert(_longrangedata.begin(), _longrangedata.end());
@@ -75 +81 @@
     const KeySetsContainer &_keysets,
     const KeySetsContainer &_forcekeysets,
+    const edges_per_fragment_t &_edges_per_fragment,
     const shortrangedata_t &_shortrangedata
     )
@@ -85 +92 @@
       +toString(_keysets.KeySets.size())+") and forcekeysets ("+toString(_forcekeysets.KeySets.size())
       +") differ in size.");
+  ASSERT( _keysets.KeySets.size() == _edges_per_fragment.size(),
+      "FragmentationResultContainer::addFullResults() - keysets ("
+      +toString(_keysets.KeySets.size())+") and _edges_per_fragment ("+toString(_edges_per_fragment.size())
+      +") differ in size.");
   ASSERT( _keysets.KeySets.size() == _shortrangedata.size(),
       "FragmentationResultContainer::addFullResults() - keysets ("
@@ -93 +104 @@
   keysets.insert(_keysets);
   forcekeysets.insert(_forcekeysets);
+  edges_per_fragment.insert(edges_per_fragment.end(), _edges_per_fragment.begin(), _edges_per_fragment.end());
   shortrangedata.insert(_shortrangedata.begin(), _shortrangedata.end());
 }