Changeset 2bc560 for src/Jobs/InterfaceVMGJob.cpp

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:

4adef7

Parents:

fb881a

git-author:

Frederik Heber <heber@…> (08/06/12 17:14:07)

git-committer:

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

Message:

Added VMGData as container for data returned from VMGJob::Work().

File:

• src/Jobs/InterfaceVMGJob.cpp (modified) (4 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -59 +59 @@
 
 InterfaceVMGJob::InterfaceVMGJob(const std::vector< double > &_sampled_input,
-    std::vector< double > &_sampled_output,
+    VMGData &_returndata,
     const std::vector< std::vector<double> > &_particle_positions,
     const std::vector< double > &_particle_charges,
@@ -74 +74 @@
   spl(near_field_cells, Extent(MaxLevel()).MeshWidth().Max()),
   sampled_input(_sampled_input),
-  sampled_output(_sampled_output),
+  returndata(_returndata),
   level(levelMax)
 {
@@ -179 +179 @@
   Index i;
 
-  sampled_output.clear();
+  returndata.sampled_potential.sampled_grid.clear();
   for (i.X()=grid.Local().Begin().X(); i.X()<grid.Local().End().X(); ++i.X())
     for (i.Y()=grid.Local().Begin().Y(); i.Y()<grid.Local().End().Y(); ++i.Y())
       for (i.Z()=grid.Local().Begin().Z(); i.Z()<grid.Local().End().Z(); ++i.Z()) {
-        sampled_output.push_back(grid(i));
+        returndata.sampled_potential.sampled_grid.push_back(grid(i));
       }
 
@@ -195 +195 @@
 
   //Particle::CommMPI& comm = *dynamic_cast<Particle::CommMPI*>(MG::GetComm());
-  //e_long = comm.GlobalSumRoot(e_long);
+  returndata.e_long = VMG::MG::GetComm()->GlobalSumRoot(returndata.e_long);
 
 }