Changeset e4721d3 for src/Jobs

Timestamp:

May 1, 2013, 7:53:28 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:

781408

Parents:

10f0cb

git-author:

Frederik Heber <heber@…> (03/28/13 14:02:07)

git-committer:

Frederik Heber <heber@…> (05/01/13 07:53:28)

Message:

FIX: Average forces in InterfaceVMGJob only if there actually are some particles present.

• otherwise we divide by zero.

File:

• src/Jobs/InterfaceVMGJob.cpp (modified) (1 diff)

src/Jobs/InterfaceVMGJob.cpp

@@ -324 +324 @@
 
   /* Remove average force term */
-  Vector average_force = 0.0;
-  for (std::list<Particle::Particle>::const_iterator iter=particles.begin(); iter!=particles.end(); ++iter)
-    average_force += iter->Charge() * iter->Field();
-  const vmg_int& npl = MG::GetFactory().GetObjectStorageVal<vmg_int>("PARTICLE_NUM_LOCAL");
-  const vmg_int num_particles_global = comm.GlobalSum(npl);
-  average_force /= num_particles_global;
-  comm.GlobalSumArray(average_force.vec(), 3);
-  for (std::list<Particle::Particle>::iterator iter=particles.begin(); iter!=particles.end(); ++iter)
-    iter->Field() -= average_force / iter->Charge();
+  if (!particles.empty()) {
+    Vector average_force = 0.0;
+    for (std::list<Particle::Particle>::const_iterator iter=particles.begin(); iter!=particles.end(); ++iter)
+      average_force += iter->Charge() * iter->Field();
+    const vmg_int& npl = MG::GetFactory().GetObjectStorageVal<vmg_int>("PARTICLE_NUM_LOCAL");
+    const vmg_int num_particles_global = comm.GlobalSum(npl);
+    average_force /= num_particles_global;
+    comm.GlobalSumArray(average_force.vec(), 3);
+    for (std::list<Particle::Particle>::iterator iter=particles.begin(); iter!=particles.end(); ++iter)
+      iter->Field() -= average_force / iter->Charge();
+  }
 
   comm.CommParticlesBack(particles);