Changeset a2295a for src/Fragmentation/Automation/VMGFragmentController.cpp

Timestamp:

Dec 10, 2012, 10:10:57 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:

447481

Parents:

238868

git-author:

Frederik Heber <heber@…> (08/31/12 12:31:11)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:57)

Message:

We now create one full potential VMGJob of each summed up grid per level.

• i.e. we now have a vector of full_sample and full_sample_solution.
• new fusion map VMGLongRangeMap_t and VMGLongRangeVector to print the summed up grids via writeTable<>.

File:

• src/Fragmentation/Automation/VMGFragmentController.cpp (modified) (3 diffs)

src/Fragmentation/Automation/VMGFragmentController.cpp

@@ -50 +50 @@
 bool VMGFragmentController::createLongRangeJobs(
     const std::map<JobId_t, MPQCData> &fragmentData,
-    const SamplingGrid &full_sampled_grid,
+    const std::vector<SamplingGrid> &full_sampled_grid,
     const Fragment &full_fragment,
     const size_t near_field_cells)
@@ -68 +68 @@
   }
 
+  // prepare positions and charges of full system
+  std::vector< std::vector<double> > positions;
+  std::vector<double> charges;
   {
     const World::AtomComposite &atoms = World::getInstance().getAllAtoms();
-    std::vector< std::vector<double> > positions;
     positions.reserve(atoms.size());
-    std::vector<double> charges;
     charges.reserve(atoms.size());
     std::vector<double> position(3, 0.);
@@ -83 +84 @@
       charges.push_back((double)((*iter)->getElement().getAtomicNumber()));
     }
+  }
+  for(std::vector<SamplingGrid>::const_iterator iter = full_sampled_grid.begin();
+      iter != full_sampled_grid.end();
+      ++iter) {
     const JobId_t next_id = getAvailableId();
-    LOG(1, "INFO: Creating full VMGJob with " << full_sampled_grid
+    LOG(1, "INFO: Creating full VMGJob with " << *iter
         << " gridpoints and " << charges.size() << " particle charges.");
     FragmentJob::ptr testJob(
-        new VMGJob(next_id, full_sampled_grid, positions, charges, near_field_cells) );
+        new VMGJob(next_id, *iter, positions, charges, near_field_cells) );
     jobs.push_back(testJob);
   }