Changeset 91e7658 for src/Fragmentation/Summation/SetValues/SamplingGrid.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:

d56e21

Parents:

06653a

git-author:

Frederik Heber <heber@…> (05/26/16 09:46:06)

git-committer:

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

Message:

SamplingGridUnitTest checks downsample on window.

• FIX: getLengthsOfGrid() asserted that total equals 2^{level which is only true if the window spans the whole grid. We now assert for equal or less.}
• Renamed getLengthsOfGrid -> getLengthsOfWindow.
• Extended downsample() tests to check for level difference of one to three.

File:

• src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) (4 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -674 +674 @@
 };
 
-static void getLengthsOfGrid(
+static void getLengthsOfWindow(
     int _total[NDIM],
     const SamplingGrid &_grid)
@@ -688 +688 @@
           } else
             _total[index] = 0;
-          ASSERT (_total[index] == ::pow(2, _grid.level),
+          // we can only assert that its atmost the maximum number of grid points
+          ASSERT (_total[index] <= ::pow(2, _grid.level),
               "SamplingGrid::downsample() - total "+toString(_total[index])
-              +" does not match 2^level: "+toString(_grid.level));
+              +" is not equal or less than 2^level: "+toString(_grid.level));
         }
 }
@@ -788 +789 @@
     static_cast<SamplingGridProperties &>(instance) = other;
     instance.setWindowSize(other.begin_window, other.end_window);
-    if (_level >= other.level) {
+    ASSERT( _level <= other.level,
+        "SamplingGrid::downsample() - desired level "+toString(_level)
+        +" larger than level "+toString(other.level)+" of the given values.");
+    if (_level == other.level) {
       instance.sampled_grid = other.sampled_grid;
     } else {
@@ -801 +805 @@
       int length_d[3];
       int length_s[3];
-      getLengthsOfGrid(length_s, other);
+      getLengthsOfWindow(length_s, other);
       for (instance.level = other.level-1; instance.level >= _level; --instance.level) {
-        getLengthsOfGrid(length_d, instance);
+        getLengthsOfWindow(length_d, instance);
         // we always have an eighth of the number of sample points as we stop
+        ASSERT( sourcevalues->size() % 8 == 0,
+            "SamplingGrid::downsample() - at level "+toString( instance.level)
+            +" given grid points "+toString(sourcevalues->size())+" are not even numbered per axis anymore.");
         sampledvalues_t downsampled(sourcevalues->size()/(size_t)8, 0.);
         restrictFullWeight(downsampled, length_d, *sourcevalues, length_s);