Changeset c44322 for src/Fragmentation/Automation

Timestamp:

Dec 10, 2012, 10:10:56 AM (12 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:

0990e1

Parents:

ffe057

git-author:

Frederik Heber <heber@…> (09/23/12 10:00:03)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:56)

Message:

Using operator<<(SamplingGrid&) to give debug info in MGFragmentController::createLongRangeJobs().

File:

• src/Fragmentation/Automation/VMGFragmentController.cpp (modified) (2 diffs)

src/Fragmentation/Automation/VMGFragmentController.cpp

@@ -58 +58 @@
       iter != fragmentData.end(); ++iter) {
     const JobId_t next_id = getAvailableId();
-    LOG(1, "INFO: Creating VMGJob with " << iter->second.sampled_grid.sampled_grid.size()
-        << " gridpoints and " << iter->second.charges.size() << " particle charges.");
+    const MPQCData &data = iter->second;
+    LOG(1, "INFO: Creating VMGJob with " << data.sampled_grid
+        << " gridpoints and " << data.charges.size() << " particle charges.");
     FragmentJob::ptr testJob(
-        new VMGJob(next_id, iter->second.sampled_grid, iter->second.positions, iter->second.charges) );
+        new VMGJob(next_id, data.sampled_grid, data.positions, data.charges) );
     jobs.push_back(testJob);
   }
@@ -80 +81 @@
     }
     const JobId_t next_id = getAvailableId();
-    LOG(1, "INFO: Creating full VMGJob with " << full_sampled_grid.sampled_grid.size()
+    LOG(1, "INFO: Creating full VMGJob with " << full_sampled_grid
         << " gridpoints and " << charges.size() << " particle charges.");
     FragmentJob::ptr testJob(