Changeset 9445081 for src/Fragmentation/Exporters/SaturatedFragment.hpp

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/SaturatedFragment.hpp (modified) (2 diffs)

src/Fragmentation/Exporters/SaturatedFragment.hpp

@@ -20 +20 @@
 #include "Atom/atom_bondedparticleinfo.hpp"
 #include "Bond/bond.hpp"
+#include "Fragmentation/EdgesPerFragment.hpp"
 #include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/HydrogenSaturation_enum.hpp"
@@ -106 +107 @@
    */
   std::pair<Vector, Vector> getRoughBoundingBox() const;
+
+  /** Returns the edges of the bond graph of this fragment.
+   *
+   * \return set of edges
+   */
+  FragmentationEdges::edges_t getEdges() const;
 
   /** Prints the config of the fragment of \a _type to \a out.