Changeset d56e21 for src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp

Timestamp:

Sep 14, 2016, 6:42:53 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, 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:

6a5eb2

Parents:

91e7658

git-author:

Frederik Heber <heber@…> (05/26/16 15:36:26)

git-committer:

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

Message:

Added padWithZerosForEvenNumberedSamples(), required by downsample().

• added unit test function.

File:

• src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp

@@ -581 +581 @@
       returnthreshold *= third_two;
   return returnthreshold;
+}
+
+/** UnitTest for padWithZerosForEvenNumberedSamples()
+ *
+ */
+void SamplingGridTest::padWithZerosForEvenNumberedSamplesTest()
+{
+  const double begin[NDIM] = { 0., 0., 0. };
+  const double end[NDIM] = { 2., 2., 2. };
+
+  // we check for window of odd numbers
+  {
+  //    LOG(2, "Checking with difference " << grid_difference);
+    const int gridpoints = 1*2*2;
+    const int extended_gridpoints = 2*4*4;
+    SamplingGrid::sampledvalues_t values(gridpoints, 1.); // length in one axis is odd
+    SamplingGrid::sampledvalues_t checkvalues(extended_gridpoints, 0.);
+    {
+      int N[NDIM];
+      int index = 0;
+      for (N[0]=2;N[0]<3;++N[0]) {
+        for (N[1]=0;N[1]<1;++N[1]) {
+          for (N[2]=0;N[2]<4;++N[2]) {
+            checkvalues[index++] = 0.;
+          }
+        }
+        for (N[1]=1;N[1]<3;++N[1]) {
+          checkvalues[index++] = 0.;
+          for (N[2]=1;N[2]<3;++N[2]) {
+            checkvalues[index++] = 1.;
+          }
+          checkvalues[index++] = 0.;
+        }
+        for (N[1]=3;N[1]<4;++N[1]) {
+          for (N[2]=0;N[2]<4;++N[2]) {
+            checkvalues[index++] = 0.;
+          }
+        }
+      }
+      for (N[0]=3;N[0]<4;++N[0]) {
+        for (N[1]=0;N[1]<4;++N[1]) {
+          for (N[2]=0;N[2]<4;++N[2]) {
+            checkvalues[index++] = 0.;
+          }
+        }
+      }
+    }
+
+    /** Here, we must initialize the larger grid with zero window first and
+     * then add the values into the smaller window.
+     */
+    SamplingGrid grid(begin, end, 2);
+    const double window_begin[NDIM] = {
+        grid.getNearestHigherGridPoint(1.0, 0), // index 2
+        grid.getNearestHigherGridPoint(0.5, 1), // index 1 -> 0
+        grid.getNearestHigherGridPoint(0.5, 2) }; // index 1 -> 0
+    const double window_end[NDIM] = {
+        grid.getNearestLowerGridPoint(1.5, 0), // index 3 -> 4
+        grid.getNearestLowerGridPoint(1.5, 1), // index 3 -> 4
+        grid.getNearestLowerGridPoint(1.5, 2) }; // index 3 -> 4
+    grid.setWindow(window_begin, window_end);
+    grid.addOntoWindow(window_begin, window_end, values, +1.);
+    grid.padWithZerosForEvenNumberedSamples();
+
+    SamplingGrid checkgrid(begin, end, 2);
+    const double check_window_begin[NDIM] = {
+        checkgrid.getNearestHigherGridPoint(1., 0),
+        checkgrid.getNearestHigherGridPoint(0., 1),
+        checkgrid.getNearestHigherGridPoint(0., 2) };
+    const double check_window_end[NDIM] = {
+        checkgrid.getNearestHigherGridPoint(2., 0),
+        checkgrid.getNearestHigherGridPoint(2., 1),
+        checkgrid.getNearestHigherGridPoint(2., 2) };
+    checkgrid.setWindow(check_window_begin, check_window_end);
+    checkgrid.addOntoWindow(check_window_begin, check_window_end, checkvalues, +1.);
+
+    std::cout << " grid value " << grid.sampled_grid << std::endl;
+    std::cout << " checkgrid value " << checkgrid.sampled_grid << std::endl;
+    CPPUNIT_ASSERT_EQUAL( checkgrid.sampled_grid.size(), grid.sampled_grid.size());
+    CPPUNIT_ASSERT_EQUAL( checkgrid, grid );
+  }
 }