Changeset b6b21a for src/Jobs

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.

Location:

src/Jobs

Files:

• InterfaceVMGJob.cpp (modified) (6 diffs)
• InterfaceVMGJob.hpp (modified) (2 diffs)
• VMGJob.cpp (modified) (4 diffs)
• VMGJob.hpp (modified) (4 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -71 +71 @@
     vmg_float _box_end,
     const int& near_field_cells,
+    const bool _DoPrintDebug,
     int coarseningSteps,
     double alpha) :
@@ -78 +79 @@
   sampled_input(_sampled_input),
   returndata(_returndata),
-  level(levelMax)
+  level(levelMax),
+  DoPrintDebug(_DoPrintDebug)
 {
   for (size_t i=0;i<3;++i) {
@@ -144 +146 @@
   comm.CommFromGhosts(particle_grid);
 
-  // print nuclei grid to vtk
-  comm.PrintGrid(particle_grid, "Sampled Nuclei Density");
+  if (DoPrintDebug) {
+    // print nuclei grid to vtk
+    comm.PrintGrid(particle_grid, "Sampled Nuclei Density");
+  }
 
   // add sampled electron charge density onto grid
@@ -153 +157 @@
       -1.);
 
-  // print electron grid to vtk
-  comm.PrintGrid(grid, "Sampled Electron Density");
+  if (DoPrintDebug) {
+    // print electron grid to vtk
+    comm.PrintGrid(grid, "Sampled Electron Density");
+  }
 
   // add particle_grid onto grid
@@ -180 +186 @@
   comm.PrintStringOnce("Grid charge integral: %e", charge_sum/(4.0 * VMG::Math::pi));
 
-  // print total grid to vtk
-  comm.PrintGrid(grid, "Total Charge Density");
+  if (DoPrintDebug) {
+    // print total grid to vtk
+    comm.PrintGrid(grid, "Total Charge Density");
+  }
 
 //  delete temp_grid;
@@ -197 +205 @@
   Index i;
 
-  // print output grid to vtk
-  comm.PrintGrid(grid, "Potential Solution");
+  if (DoPrintDebug) {
+    // print output grid to vtk
+    comm.PrintGrid(grid, "Potential Solution");
+  }
 
   // obtain sampled potential from grid

src/Jobs/InterfaceVMGJob.hpp

@@ -46 +46 @@
       vmg_float _box_end,
       const int& near_field_cells,
+      const bool _DoPrintDebug=false,
       int coarseningSteps=0,
-      double alpha=1.6);
+      double alpha=1.6
+      );
 
   ~InterfaceVMGJob() {}
@@ -71 +73 @@
   //!> contains end of grid intervals
   double box_end[3];
+
+  //!> whether we do print grid for debug visualization or not
+  const bool DoPrintDebug;
 };
 

src/Jobs/VMGJob.cpp

@@ -82 +82 @@
     const std::vector< double > &_particle_charges,
     const size_t _near_field_cells,
-    const size_t _interpolation_degree) :
+    const size_t _interpolation_degree,
+    const bool _DoPrintDebug) :
   FragmentJob(_JobId),
   density_grid(_density_grid),
@@ -90 +91 @@
   interpolation_degree(_interpolation_degree),
   returndata(static_cast<const SamplingGridProperties &>(_density_grid)),
-  particles()
+  particles(),
+  DoPrintDebug(_DoPrintDebug)
 {}
 
@@ -97 +99 @@
   near_field_cells(3),
   interpolation_degree(3),
-  particles()
+  particles(),
+  DoPrintDebug(false)
 {}
 
@@ -216 +219 @@
       Vector(density_grid.begin),
       density_grid.end[0]-density_grid.begin[0],
-      near_field_cells);
+      near_field_cells,
+      DoPrintDebug);
   new LevelOperatorCS(Stencils::RestrictionFullWeight, Stencils::InterpolationTrilinear);
   new Givens<SolverSingular>();

src/Jobs/VMGJob.hpp

@@ -42 +42 @@
    * @param _interpolation_degree degree of interpolation polynomial for getting nuclei
    *        potential from grid
+   * @param _DoPrintDebug whether we do print grid for debug visualization or not
    */
   VMGJob(const JobId_t _JobId,
@@ -48 +49 @@
       const std::vector< double > &_particle_charges,
       const size_t _near_field_cells,
-      const size_t _interpolation_degree
+      const size_t _interpolation_degree,
+      const bool _DoPrintDebug=false
       );
   virtual ~VMGJob();
@@ -70 +72 @@
   //!> interpolation degree used in sampling the potential of the nuclei
   const size_t interpolation_degree;
+  //!> whether we do print grid for debug visualization or not
+  const bool DoPrintDebug;
 
 private:
@@ -120 +124 @@
     ar & const_cast< size_t &>(near_field_cells);
     ar & const_cast< size_t &>(interpolation_degree);
+    ar & const_cast< bool &>(DoPrintDebug);
     ar & returndata;
   }