Changeset ea63cb for src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp

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/FragmentationShortRangeResults.hpp (modified) (6 diffs)

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp

@@ -24 +24 @@
 #endif
 
+#include "Fragmentation/EdgesPerFragment.hpp"
 #include "Fragmentation/KeySetsContainer.hpp"
 #include "Fragmentation/Summation/IndexSet.hpp"
@@ -42 +43 @@
 struct FragmentationShortRangeResults
 {
+  typedef FragmentationEdges::edges_per_fragment_t edges_per_fragment_t;
+
   /** Constructor for class FragmentationShortRangeResults, based on KeySets.
    *
@@ -47 +50 @@
    * @param _KeySet KeySets of all (non-hydrogen) atoms
    * @param _ForceKeySet KeySets of all atoms except those added by saturation
+   * @param _edges_per_fragment edges of the bond graph over all fragment jobs
    * @param _ValueMask masks whether to use a value (true) or not (false),
    *        default is true for all values
@@ -54 +58 @@
       const KeySetsContainer& _KeySet,
       const KeySetsContainer& _ForceKeySet,
+      const edges_per_fragment_t &_edges_per_fragment,
       std::vector<bool> &_ValueMask);
 
@@ -79 +84 @@
   }
 
+  const edges_per_fragment_t& getEdgesPerFragment() const {
+    return edges_per_fragment;
+  }
+
   typedef std::map<IndexSet::ptr, std::pair<MPQCData,MPQCData> > summedshortrange_t;
   const summedshortrange_t getSummedShortRangeResults() const;
@@ -91 +100 @@
   KeySetsContainer KeySet;
   KeySetsContainer ForceKeySet;
+  edges_per_fragment_t edges_per_fragment;
   IndexSetContainer::ptr container;
   SubsetMap::ptr subsetmap;