Changeset f6c19d for src

Timestamp:

Sep 19, 2013, 8:10:24 PM (11 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:

1e5f84

Parents:

ee9018

git-author:

Frederik Heber <heber@…> (05/01/13 14:37:54)

git-committer:

Frederik Heber <heber@…> (09/19/13 20:10:24)

Message:

InterfaceVMGDebugJob now also uses optionally open boundary (FAS instead of CS).

• VMGDebugGridJob has parameter OpenBoundaryConditions.
• VMGDebugGridFragmentController uses parameter when instantiating VMGDebugGridJobs.

Location:

src

Files:

• Fragmentation/Automation/VMGDebugGridFragmentController.cpp (modified) (2 diffs)
• Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) (1 diff)
• Jobs/InterfaceVMGDebugGridJob.hpp (modified) (1 diff)
• Jobs/VMGDebugGridJob.cpp (modified) (4 diffs)
• Jobs/VMGDebugGridJob.hpp (modified) (2 diffs)
• Jobs/VMGJob.hpp (modified) (1 diff)

src/Fragmentation/Automation/VMGDebugGridFragmentController.cpp

@@ -44 +44 @@
 
 bool VMGDebugGridFragmentController::createDebugJobs(
-    const std::vector<SamplingGrid> &full_sampled_grid)
+    const std::vector<SamplingGrid> &full_sampled_grid,
+    const bool _OpenBoundaryConditions)
 {
   std::vector<FragmentJob::ptr> jobs;
@@ -55 +56 @@
         << " gridpoints.");
     FragmentJob::ptr testJob(
-        new VMGDebugGridJob(next_id, *iter) );
+        new VMGDebugGridJob(next_id, *iter, _OpenBoundaryConditions) );
     jobs.push_back(testJob);
   }

src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp

@@ -41 +41 @@
 
   bool createDebugJobs(
-      const std::vector<SamplingGrid> &full_sampled_grid);
+      const std::vector<SamplingGrid> &full_sampled_grid,
+      const bool _OpenBoundaryConditions = false);
 
   // there are no results but server has empty string nonetheless

src/Jobs/InterfaceVMGDebugGridJob.hpp

@@ -43 +43 @@
       vmg_float box_end,
       const int& near_field_cells,
-      int coarseningSteps=0,
+      int coarseningSteps=9,
       double alpha=1.6);
 

src/Jobs/VMGDebugGridJob.cpp

@@ -50 +50 @@
 #include "comm/comm_mpi.hpp"
 #include "comm/domain_decomposition_mpi.hpp"
+#include "units/particle/comm_mpi_particle.hpp"
 #else
 #include "comm/comm_serial.hpp"
 #endif
+#include "grid/multigrid.hpp"
+//#include "grid/tempgrid.hpp"
+#include "level/stencils.hpp"
+#include "solver/givens.hpp"
+
+// periodic boundary conditions
 #include "cycles/cycle_cs_periodic.hpp"
 #include "discretization/discretization_poisson_fd.hpp"
-#include "grid/multigrid.hpp"
-//#include "grid/tempgrid.hpp"
 #include "level/level_operator_cs.hpp"
-#include "level/stencils.hpp"
 #include "smoother/gsrb_poisson_4.hpp"
-#include "solver/givens.hpp"
-//#include "solver/solver_regular.hpp"
 #include "solver/solver_singular.hpp"
-//#include "units/particle/comm_mpi_particle.hpp"
+// open boundary conditions
+#ifndef NDEBUG
+#include "cycles/cycle_fas_dirichlet_debug.hpp"
+#else
+#include "cycles/cycle_fas_dirichlet.hpp"
+#endif
+#include "discretization/discretization_poisson_fv.hpp"
+#include "level/level_operator_fas.hpp"
+#include "smoother/gsrb_poisson_2.hpp"
+#include "solver/solver_regular.hpp"
 
 #include "CodePatterns/MemDebug.hpp"
@@ -76 +87 @@
 VMGDebugGridJob::VMGDebugGridJob(
     const JobId_t _JobId,
-    const SamplingGrid &_density_grid) :
+    const SamplingGrid &_density_grid,
+    const bool _OpenBoundaryConditions) :
   FragmentJob(_JobId),
-  density_grid(_density_grid)
+  density_grid(_density_grid),
+  OpenBoundaryConditions(_OpenBoundaryConditions)
 {}
 
 VMGDebugGridJob::VMGDebugGridJob() :
-  FragmentJob(JobId::IllegalJob)
+  FragmentJob(JobId::IllegalJob),
+  OpenBoundaryConditions(false)
 {}
 
@@ -120 +134 @@
 void VMGDebugGridJob::InitVMG()
 {
-  // TODO: As a matter of fact should use open boundary conditions
-  const Boundary boundary(Periodic, Periodic, Periodic);
-
-  /*
-   * Choose multigrid components
-   */
+  Boundary *boundary= NULL;
+  if (OpenBoundaryConditions)
+    boundary = new Boundary(Open, Open, Open);
+  else
+    boundary = new Boundary(Periodic, Periodic, Periodic);
+
 #ifdef HAVE_MPI
-  new CommMPI(boundary, new DomainDecompositionMPI());
-#else
-  new CommSerial(boundary);
-#endif
-  new DiscretizationPoissonFD(4);
+  new Particle::CommMPI(*boundary, new DomainDecompositionMPI());
+#else
+  new CommSerial(*boundary);
+#endif
+  if (OpenBoundaryConditions)
+    new DiscretizationPoissonFV(2);
+  else
+    new DiscretizationPoissonFD(4);
   new VMGInterfaces::InterfaceVMGDebugGridJob(
       density_grid,
-      boundary,
+      *boundary,
       2,
       density_grid.level,
@@ -140 +157 @@
       density_grid.end[0]-density_grid.begin[0],
       5);
-  new LevelOperatorCS(Stencils::RestrictionFullWeight, Stencils::InterpolationTrilinear);
-  new Givens<SolverSingular>();
   const int cycle_type = 1; // V-type
-  new CycleCSPeriodic(cycle_type);
-  new GaussSeidelRBPoisson4();
-
-  /*
-   * Register required parameters.
-   * We don't actually want solve anything here
-   */
-  new ObjectStorage<int>("PRESMOOTHSTEPS", 1);
-  new ObjectStorage<int>("POSTSMOOTHSTEPS", 1);
-  new ObjectStorage<vmg_float>("PRECISION", 1.0e-0);
-  new ObjectStorage<int>("MAX_ITERATION", 1);
-  new ObjectStorage<int>("PARTICLE_NEAR_FIELD_CELLS", 3);
+  if (OpenBoundaryConditions) {
+    new LevelOperatorFAS(Stencils::RestrictionFullWeight, Stencils::Injection, Stencils::InterpolationTrilinear);
+    new Givens<SolverRegular>();
+#ifndef NDEBUG
+    new CycleFASDirichletDebug(cycle_type);
+#else
+    new CycleFASDirichlet(cycle_type);
+#endif
+    new GaussSeidelRBPoisson2();
+  } else {
+    new LevelOperatorCS(Stencils::RestrictionFullWeight, Stencils::InterpolationTrilinear);
+    new Givens<SolverSingular>();
+    new CycleCSPeriodic(cycle_type);
+    new GaussSeidelRBPoisson4();
+  }
+  delete boundary;
+
+  /*
+   * Register required parameters
+   */
+  new ObjectStorage<int>("PRESMOOTHSTEPS", 3);
+  new ObjectStorage<int>("POSTSMOOTHSTEPS", 3);
+  new ObjectStorage<vmg_float>("PRECISION", 1.0e-10);
+  new ObjectStorage<int>("MAX_ITERATION", 15);
+  new ObjectStorage<int>("PARTICLE_NEAR_FIELD_CELLS", 5);
   new ObjectStorage<int>("PARTICLE_INTERPOLATION_DEGREE", 3);
 

src/Jobs/VMGDebugGridJob.hpp

@@ -37 +37 @@
    * @param _JobId id of the job
    * @param _density_grid sampled electron charge density from short-range solutions
+   * @param OpenBoundaryConditions states whether we have open (true) or periodic
+   *        (false) boundary conditions
    */
   VMGDebugGridJob(const JobId_t _JobId,
-      const SamplingGrid &density_grid);
+      const SamplingGrid &density_grid,
+      const bool _OpenBoundaryConditions = false);
   virtual ~VMGDebugGridJob();
 
@@ -50 +53 @@
   //!> sampled density required as input
   const SamplingGrid density_grid;
+  //!> states whether we have open (true) or periodic (false) boundary conditions
+  const bool OpenBoundaryConditions;
 
 private:

src/Jobs/VMGJob.hpp

@@ -133 +133 @@
     ar & const_cast< bool &>(DoImportParticles);
     ar & const_cast< bool &>(DoPrintDebug);
+    ar & const_cast< bool &>(OpenBoundaryConditions);
     ar & returndata;
   }