Changeset b6b21a for src/Fragmentation/Automation/VMGFragmentController.cpp

Timestamp:

May 1, 2013, 7:53:26 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:

10f0cb

Parents:

6ff62c

git-author:

Frederik Heber <heber@…> (03/27/13 12:07:15)

git-committer:

Frederik Heber <heber@…> (05/01/13 07:53:26)

Message:

Added option DoPrintDebug to FragmentationAutomationAction.

• this controls whether VTK debug grid are printed to file or not and also whether DebugJobs are used.

File:

• src/Fragmentation/Automation/VMGFragmentController.cpp (modified) (4 diffs)

src/Fragmentation/Automation/VMGFragmentController.cpp

@@ -71 +71 @@
     const size_t near_field_cells,
     const size_t interpolation_degree,
-    const MPQCData::DoValenceOnly_t _DoValenceOnly)
+    const MPQCData::DoValenceOnly_t _DoValenceOnly,
+    const bool _DoPrintDebug)
 {
   std::vector<FragmentJob::ptr> jobs;
-  // add one job for each fragment as the short-range correction which we need
-  // to subtract from the obtained full potential to get the long-range part only
+  /// add one job for each fragment as the short-range correction which we need
+  /// to subtract from the obtained full potential to get the long-range part only
   for (std::map<JobId_t, MPQCData>::const_iterator iter = fragmentData.begin();
       iter != fragmentData.end(); ++iter) {
@@ -83 +84 @@
         << " gridpoints and " << data.charges.size() << " particle charges.");
     FragmentJob::ptr testJob(
-        new VMGJob(next_id, data.sampled_grid, data.positions, data.charges, near_field_cells, interpolation_degree) );
+        new VMGJob(
+            next_id,
+            data.sampled_grid,
+            data.positions,
+            data.charges,
+            near_field_cells,
+            interpolation_degree,
+            _DoPrintDebug) );
     jobs.push_back(testJob);
   }
 
-  // prepare positions and charges of full system
+  /// prepare positions and charges of full system
+  /// \note we cannot use the summed up Fragment here, as the saturation hydrogens
+  /// are in the way and cannot be sorted out properly/in a simple fashion.
   std::vector< std::vector<double> > positions;
   std::vector<double> charges;
@@ -108 +118 @@
     }
   }
+  /// and submit full job
   for(std::vector<SamplingGrid>::const_iterator iter = full_sampled_grid.begin();
       iter != full_sampled_grid.end();
@@ -115 +126 @@
         << " gridpoints and " << charges.size() << " particle charges.");
     FragmentJob::ptr testJob(
-        new VMGJob(next_id, *iter, positions, charges, near_field_cells, interpolation_degree) );
+        new VMGJob(
+            next_id,
+            *iter,
+            positions,
+            charges,
+            near_field_cells,
+            interpolation_degree,
+            _DoPrintDebug) );
     jobs.push_back(testJob);
   }
 
-  // then send jobs to controller
+  /// then send jobs to controller
   addJobs(jobs);
   sendJobs(host, port);