Changeset 4adef7

Timestamp:

Nov 16, 2012, 2:13:47 PM (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:

03d422a

Parents:

2bc560

git-author:

Frederik Heber <heber@…> (08/06/12 17:14:43)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:47)

Message:

Added some debugging output to FragmentationAutomationAction.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)
• Jobs/InterfaceVMGJob.cpp (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -538 +538 @@
       iter != fragmentData.end(); ++iter) {
     const JobId_t next_id = controller.getAvailableId();
-    LOG(1, "INFO: Creating VMGJob.");
+    LOG(1, "INFO: Creating VMGJob with " << iter->sampled_grid.sampled_grid.size()
+        << " gridpoints and " << iter->charges.size() << " particle charges.");
     FragmentJob::ptr testJob(
         new VMGJob(next_id, iter->sampled_grid, iter->positions, iter->charges) );
@@ -559 +560 @@
     const std::vector<double> charges;
     const JobId_t next_id = controller.getAvailableId();
+    LOG(1, "INFO: Creating full VMGJob with " << full_sample.size()
+        << " gridpoints and " << charges.size() << " particle charges.");
     FragmentJob::ptr testJob(
         new VMGJob(next_id, full_sampled_grid, positions, charges) );

src/Jobs/InterfaceVMGJob.cpp

@@ -119 +119 @@
       VMG::MG::GetFactory().GetObjectStorageVal<int>("PARTICLE_NEAR_FIELD_CELLS")));
 
+  LOG(1, "INFO: Creating particle grid for " << particles.size() << " particles.");
   for (std::list<Particle::Particle>::iterator iter = particles.begin();
-      iter != particles.end(); ++iter)
+      iter != particles.end(); ++iter) {
+    LOG(2, "DEBUG: Current particle is at " << (*iter).Pos()
+        << " with charge " << (*iter).Charge() << ".");
     spl.SetSpline(particle_grid, *iter);
+  }
+
+  double particle_charges = 0.0;
+  for (std::list<Particle::Particle>::iterator iter=particles.begin(); iter!=particles.end(); ++iter)
+    particle_charges += iter->Charge();
+  particle_charges = MG::GetComm()->GlobalSumRoot(particle_charges);
+  LOG(1, "INFO: Total charge is " << particle_charges << ".");
 
   // Communicate charges over halo