Changeset cb30d9 for src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

Timestamp:

Sep 14, 2016, 6:42:53 PM (9 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, Candidate_v1.7.0, 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, 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:

06653a

Parents:

ca4b372

git-author:

Frederik Heber <heber@…> (06/06/16 14:28:05)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:53)

Message:

Extended SamplingGridProperties::isCompatible() to allow more finely resolved grids, added ::isEquivalent().

• isEquivalent contains the old check and we replaced isCompatible() by it.

File:

• src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) (2 diffs)

src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

@@ -141 +141 @@
 }
 
-int SamplingGridProperties::getSurplusLevel(const SamplingGridProperties &_props) const
+double SamplingGridProperties::getSurplusLevel(const SamplingGridProperties &_props) const
 {
   static const double log_two = log(2.);
@@ -154 +154 @@
   //!> states how many more levels we have because of smaller grid (assuming equal levels)
   const double surplus_level = log(domain_extent/props_extent)/log_two;
-  ASSERT( fabs(surplus_level - round(surplus_level)) < std::numeric_limits<double>::epsilon()*1e4,
-      "SamplingGridProperties::getSurplusLevel() - surplus level is not integer: "
-      +toString(surplus_level));
-  return round(surplus_level);
+  return surplus_level;
+}
+
+bool SamplingGridProperties::isCompatible(const SamplingGridProperties &_props) const
+{
+  // only equally sized or finer grids are compatible: we only downsample
+  const double surplus_level = getSurplusLevel(_props);
+  if (fabs(surplus_level - round(surplus_level)) > std::numeric_limits<double>::epsilon()*1e4)
+    return false;
+  if (level > (_props.level+surplus_level))
+    return false;
+  // check whether grid point corners coincide
+  for (size_t i=0;i<NDIM;++i) {
+    const double lowercorner = getNearestLowerGridPoint(_props.begin[i], i);
+    if (fabs(lowercorner - _props.begin[i]) > std::numeric_limits<double>::epsilon()*1e4)
+      return false;
+    const double uppercorner = getNearestHigherGridPoint(_props.end[i], i);
+    if (fabs(uppercorner - _props.end[i]) > std::numeric_limits<double>::epsilon()*1e4)
+      return false;
+  }
+  return true;
 }