Changeset dd9b90 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:

964c63

Parents:

eaef9b

git-author:

Frederik Heber <heber@…> (06/20/16 05:54:11)

git-committer:

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

Message:

FIX: Fragment grid may also become smaller than specified level.

• this may become the case when the fragment grid is a lot smaller than the global grid.
• TESTFIX: Modified unit test checks.

Location:

src/Fragmentation/Exporters

Files:

• ExportGraph_ToJobs.cpp (modified) (1 diff)
• unittests/ExportGraph_ToJobsUnitTest.cpp (modified) (1 diff)

src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

@@ -204 +204 @@
     )
 {
-  double max_domain_meshwidth = _max_meshwidth;
+  double max_domain_meshwidth = 0.;
   for (size_t i=0;i<NDIM;++i)
     max_domain_meshwidth = std::max(max_domain_meshwidth, _grid.getDeltaPerAxis(i));
   // find power of 2 that's just greater than that ratio of given over desired mesh width
   const int desired_level = ceil(log(max_domain_meshwidth / _max_meshwidth)/log_two);
-  // we may never make level smaller (needs to be as large as domain's)
-  ASSERT( desired_level >= 0,
-      "ExportGraph_ToJobs::setAcceptableFragmentLevel() - should never get negative extra level.");
-  if (desired_level > 0)
-    _grid.level +=  desired_level;
-  LOG(4, "DEBUG: Fragment requires " << desired_level
-      << " additional grid levels to reach at least " << _max_meshwidth
-      << " from " << max_domain_meshwidth);
+  _grid.level +=  desired_level;
+  if (_grid.level < 2) {
+    ELOG(1, "ExportGraph_ToJobs::setAcceptableFragmentLevel() - fragment grid level of 1 or less? "
+        << "max-meshwidth " << _max_meshwidth << " chosen too large w.r.t delta of "
+        << max_domain_meshwidth << "? Setting to minimum of 2.");
+    _grid.level = 2;
+  } else {
+    LOG(4, "DEBUG: Fragment requires " << desired_level
+        << " additional grid levels to reach at least " << _max_meshwidth
+        << " from " << max_domain_meshwidth);
+  }
 }
 

src/Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.cpp

@@ -144 +144 @@
   const double delta = 0.05;
 
+  unsigned int oldlevel=0;
   for (double max_meshwidth = min_meshwidth+1.; max_meshwidth >= threshold; max_meshwidth -= delta) {
     SamplingGridProperties domain(begin, end, level);
     ExportGraph_ToJobs::setAcceptableFragmentLevel(domain, max_meshwidth);
-    // may never get smaller than initial value
-    CPPUNIT_ASSERT( (unsigned int)domain.level >= level );
+    // must always be larger equal to old value
+    CPPUNIT_ASSERT( (unsigned int)domain.level >= oldlevel );
+    oldlevel = domain.level;
+    // may never get smaller than minimal value
+    CPPUNIT_ASSERT( (unsigned int)domain.level >= 1 );
     // cannot get larger than upper most level
     CPPUNIT_ASSERT( (unsigned int)domain.level <= threshold_level );