Changeset 1e5f84 for src

Timestamp:

Sep 19, 2013, 8:21:37 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

732507

Parents:

f6c19d

git-author:

Frederik Heber <heber@…> (07/26/13 13:56:14)

git-committer:

Frederik Heber <heber@…> (09/19/13 20:21:37)

Message:

FragmentationAutomationAction does long-range jobs now depending on boundary conditions.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -147 +147 @@
       << full_sample.size() << " level-wise long-range jobs.");
 
+  // check boundary conditions
+  const BoundaryConditions::Conditions_t &conditions =
+      World::getInstance().getDomain().getConditions();
+  const bool OpenBoundaryConditions =
+      !((conditions[0] == BoundaryConditions::Wrap) &&
+      (conditions[1] == BoundaryConditions::Wrap) &&
+      (conditions[2] == BoundaryConditions::Wrap));
+  LOG(1, std::string("INFO: Using ") 
+      << (OpenBoundaryConditions ? "open" : "periodic")
+      << " boundary conditions.");
+
   // Phase Four: obtain more ids
   std::map<JobId_t, VMGData> longrangedata;
@@ -167 +178 @@
         VMGFragmentController::DoTreatGrid,
         params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly,
-        params.DoPrintDebug.get()))
+        params.DoPrintDebug.get(),
+        OpenBoundaryConditions))
       return Action::failure;
 
@@ -192 +204 @@
           VMGFragmentController::DoTreatGrid,
           params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly,
-          params.DoPrintDebug.get()))
+          params.DoPrintDebug.get(),
+          OpenBoundaryConditions))
         return Action::failure;
 
@@ -225 +238 @@
         debugcontroller.setPort(params.port.get());
         debugcontroller.requestIds(full_sample.size());
-        if (!debugcontroller.createDebugJobs(full_sample))
+        if (!debugcontroller.createDebugJobs(full_sample, OpenBoundaryConditions))
           return Action::failure;
         debugcontroller.waitforResults(full_sample.size());