Changeset 814b8c for src/Fragmentation

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/Fragmentation/Homology/HomologyContainer.hpp (modified) (4 diffs)

src/Fragmentation/Homology/HomologyContainer.hpp

@@ -28 +28 @@
 #include "CodePatterns/Observer/Observable.hpp"
 
+#include "Fragmentation/EdgesPerFragment.hpp"
 #include "Fragmentation/Homology/HomologyGraph.hpp"
 #include "Fragmentation/Summation/SetValues/Fragment.hpp"
@@ -58 +59 @@
   struct value_t {
     Fragment fragment;
+    FragmentationEdges::edges_t edges;
     double energy;
     bool containsGrids;
@@ -77 +79 @@
     {
       ar & fragment;
+      if (version > 1)
+        ar & edges;
       ar & energy;
       if (version > 0) {
@@ -221 +225 @@
 
 // version for serialized information associated to HomologyGraph
-BOOST_CLASS_VERSION(HomologyContainer::value_t, 1)
+BOOST_CLASS_VERSION(HomologyContainer::value_t, 2)
 
 #endif /* HOMOLOGYCONTAINER_HPP_ */