Changeset eaef9b for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:43:46 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

dd9b90

Parents:

4c648a

git-author:

Frederik Heber <heber@…> (06/20/16 05:39:28)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:46)

Message:

Modying nfc by power of 2 for each additional level in fragment grid.

File:

• src/Fragmentation/Automation/VMGFragmentController.cpp (modified) (5 diffs)

src/Fragmentation/Automation/VMGFragmentController.cpp

@@ -41 +41 @@
 
 #include "VMGFragmentController.hpp"
+
+#include "CodePatterns/Assert.hpp"
 
 #include "Atom/atom.hpp"
@@ -69 +71 @@
 }
 
+static size_t getFragmentNearFieldCells(
+    const SamplingGrid &_fragment_grid,
+    const double _max_full_delta,
+    const size_t full_nfc
+    )
+{
+  // get delta of fragment for comparison
+  const double fragment_grid_delta =
+      std::max(_fragment_grid.getDeltaPerAxis(0),
+      std::max(_fragment_grid.getDeltaPerAxis(1),
+          _fragment_grid.getDeltaPerAxis(2)));
+  const double factor = _max_full_delta/fragment_grid_delta;
+  size_t increased_nfc = full_nfc * factor;
+  // never let nfc get smaller than 3
+  if (increased_nfc < 3)
+    increased_nfc = 3;
+  return increased_nfc;
+}
+
 bool VMGFragmentController::createLongRangeJobs(
     const std::map<JobId_t, MPQCData> &fragmentData,
@@ -82 +103 @@
     const bool _UseImplicitCharges)
 {
+  // get max delta of full grid
+  ASSERT( !full_sampled_grid.empty(),
+      "VMGFragmentController::createLongRangeJobs() - given full_sampled_grid must not be empty.");
+  const double max_full_delta =
+      std::max(full_sampled_grid.back().getDeltaPerAxis(0),
+      std::max(full_sampled_grid.back().getDeltaPerAxis(1),
+          full_sampled_grid.back().getDeltaPerAxis(2)));
+
   std::vector<FragmentJob::ptr> jobs;
   /// add one job for each fragment as the short-range correction which we need
@@ -89 +118 @@
     const JobId_t next_id = getAvailableId();
     const MPQCData &data = iter->second;
+    const size_t increased_nfc = getFragmentNearFieldCells(
+        data.sampled_grid, max_full_delta, near_field_cells);
     LOG(1, "INFO: Creating VMGJob with " << data.sampled_grid
-        << " gridpoints and " << data.charges.size() << " particle charges.");
+        << " gridpoints and " << data.charges.size() << " particle charges, using "
+        << increased_nfc << " near field cells.");
     FragmentJob::ptr testJob(
         new VMGJob(
@@ -99 +131 @@
             data.positions,
             data.charges,
-            near_field_cells,
+            increased_nfc,
             interpolation_degree,
             _SampleParticles == DoSampleParticles,