Changeset 7537d1 for src/Jobs

Timestamp:

Oct 13, 2015, 8:14:16 PM (9 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:

0d9053

Parents:

00d815

git-author:

Frederik Heber <heber@…> (03/16/15 16:05:28)

git-committer:

Frederik Heber <heber@…> (10/13/15 20:14:16)

Message:

Removing setting net force to zero and setting hasForce to true.

File:

• src/Jobs/InterfaceVMGJob.cpp (modified) (3 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -319 +319 @@
         const vmg_float length = dir.Length();
 
-        if (length < r_cut) {
+        if ((length < r_cut) && (length > std::numeric_limits<double>::epsilon())) {
 
           (*p1)->Pot() += (*p2)->Charge() / length * (1.0 + spl.EvaluatePotential(length));
@@ -335 +335 @@
 
   /* Remove average force term */
-  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 num_particles_global = comm.GlobalSum(num_particles_local);
-    average_force /= (double)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.PrintOnce(Debug, "Average force term is:         %e %e %e", average_force[0], average_force[1], average_force[2]);
-  }
+//  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 num_particles_global = comm.GlobalSum(num_particles_local);
+//    average_force /= (double)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.PrintOnce(Debug, "Average force term is:         %e %e %e", average_force[0], average_force[1], average_force[2]);
+//  }
 
   comm.CommParticlesBack(particles);
@@ -355 +355 @@
   // extract forces
   if (!particles.empty()) {
-    comm.PrintOnce(Debug, "1st force vector:        %e %e %e", f[0], f[1], f[2]);
     size_t index = 0;
     returndata.forces.resize(
         num_particles_local, FragmentForces::force_t(3, 0.) );
     for (FragmentForces::forces_t::iterator iter = returndata.forces.begin();
-        iter != returndata.forces.end(); ++iter)
+        iter != returndata.forces.end(); ++iter) {
+      comm.PrintOnce(Debug, "%d force vector:        %e %e %e", (index/3)+1, f[index+0], f[index+1], f[index+2]);
       for (size_t i=0;i<3;++i)
           (*iter)[i] = f[index++];
+    }
+    returndata.hasForces = true;
   }