Changeset 06653a for src/Fragmentation/Summation/SetValues/unittests

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, 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:

91e7658

Parents:

cb30d9

git-author:

Frederik Heber <heber@…> (06/08/16 13:22:11)

git-committer:

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

Message:

SamplingGrid has downsample() function.

• we need this when small fragment grids are calculated at a higher resolution than full_sample grid is supposed to be calculated at.
• extended SamplingGridUnitTest to downsample() function, needed special attention on boundary of grid.

Location:

src/Fragmentation/Summation/SetValues/unittests

Files:

• SamplingGridUnitTest.cpp (modified) (2 diffs)
• SamplingGridUnitTest.hpp (modified) (2 diffs)

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

@@ -49 +49 @@
 
 #include <boost/assign.hpp>
+
 #include <cmath>
 #include <numeric>
@@ -549 +550 @@
 }
 
+#ifdef HAVE_INLINE
+inline
+#endif
+static int calculateIndex(const int N[NDIM], const int &_length)
+{
+  return N[2] + N[1]*_length + N[0]*_length*_length;
+}
+
+#ifdef HAVE_INLINE
+inline
+#endif
+static double calculateDistanceSquared(const int N[NDIM], const int &_length)
+{
+  return
+      ::pow(N[0]/(double)_length-.5,2)
+      + ::pow(N[1]/(double)_length-.5,2)
+      + ::pow(N[2]/(double)_length-.5,2);
+}
+/** UnitTest for downsample()
+ */
+void SamplingGridTest::downsampleTest()
+{
+  const double begin[NDIM] = { 0., 0., 0. };
+  const double end[NDIM] = { 1., 1., 1. };
+
+  // simple test, one level difference, same value everywhere
+  {
+    SamplingGrid::sampledvalues_t checkvalues;
+    SamplingGrid::sampledvalues_t othervalues;
+    const double othergrid_value = 1.5;
+    for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
+      checkvalues += othergrid_value;
+    for (size_t i=0; i< NUMBEROFSAMPLES(3); ++i)
+      othervalues += othergrid_value;
+
+    SamplingGrid largegrid(begin, end, 3, othervalues);
+//    std::cout << " largegrid value " << largegrid.sampled_grid << std::endl;
+    SamplingGrid smallgrid(begin, end, 2);
+    SamplingGrid::downsample(smallgrid, largegrid, 2);
+    SamplingGrid checkgrid(begin, end, 2, checkvalues);
+//    std::cout << " smallgrid value " << smallgrid.sampled_grid << std::endl;
+//    std::cout << " checkgrid value " << checkgrid.sampled_grid << std::endl;
+    CPPUNIT_ASSERT_EQUAL( smallgrid, checkgrid );
+  }
+
+  // simple test, two level difference, same value everywhere
+  {
+    SamplingGrid::sampledvalues_t checkvalues;
+    SamplingGrid::sampledvalues_t othervalues;
+    const double othergrid_value = 1.5;
+    for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
+      checkvalues += othergrid_value;
+    for (size_t i=0; i< NUMBEROFSAMPLES(4); ++i)
+      othervalues += othergrid_value;
+
+    SamplingGrid largegrid(begin, end, 4, othervalues);
+//    std::cout << " largegrid value " << largegrid.sampled_grid << std::endl;
+    SamplingGrid smallgrid(begin, end, 2);
+    SamplingGrid::downsample(smallgrid, largegrid, 2);
+    SamplingGrid checkgrid(begin, end, 2, checkvalues);
+//    std::cout << " smallgrid value " << smallgrid.sampled_grid << std::endl;
+//    std::cout << " checkgrid value " << checkgrid.sampled_grid << std::endl;
+    CPPUNIT_ASSERT_EQUAL( smallgrid, checkgrid );
+  }
+
+  // same grid, window equals grids, different values
+  {
+    const int length_c = ::pow(2,2);
+    const int length_f = ::pow(2,3);
+    SamplingGrid::sampledvalues_t checkvalues((int)::pow(length_c, NDIM), 0.);
+    SamplingGrid::sampledvalues_t othervalues((int)::pow(length_f, NDIM), 0.);
+    int N[NDIM];
+    for (N[0]=0; N[0]< length_f; ++N[0]) {
+      for (N[1]=0; N[1]< length_f; ++N[1]) {
+        for (N[2]=0; N[2]< length_f; ++N[2]) {
+          const int index = calculateIndex(N, length_f);
+          const double dist = calculateDistanceSquared(N, length_f);
+          othervalues[index] = cos(M_PI*dist/1.5);
+        }
+      }
+    }
+    for (N[0]=0; N[0]< length_c; ++N[0]) {
+      for (N[1]=0; N[1]< length_c; ++N[1]) {
+        for (N[2]=0; N[2]< length_c; ++N[2]) {
+          const int index = calculateIndex(N, length_c);
+          const double dist = calculateDistanceSquared(N, length_c);
+          checkvalues[index] = cos(M_PI*dist/1.5);
+        }
+      }
+    }
+
+    SamplingGrid largegrid(begin, end, 3, othervalues);
+//    std::cout << " largegrid value " << largegrid.sampled_grid << std::endl;
+    SamplingGrid smallgrid(begin, end, 2);
+    SamplingGrid::downsample(smallgrid, largegrid, 2);
+    SamplingGrid checkgrid(begin, end, 2, checkvalues);
+//    std::cout << " smallgrid value " << smallgrid.sampled_grid << std::endl;
+//    std::cout << " checkgrid value " << checkgrid.sampled_grid << std::endl;
+    static const double threshold = 1.2e-1;
+    for (N[0]=0; N[0]< length_c; ++N[0])
+      for (N[1]=0; N[1]< length_c; ++N[1])
+        for (N[2]=0; N[2]< length_c; ++N[2]) {
+          const double check_threshold =
+                    (((N[0] == 0) || (N[0] == length_c-1))
+                  && ((N[1] == 0) || (N[1] == length_c-1))
+                  && ((N[2] == 0) || (N[2] == length_c-1)))
+              ? 2.*threshold : threshold;
+          const int index = calculateIndex(N, length_c);
+//          std::cout << "Comparing "
+//              << fabs((smallgrid.sampled_grid[index] - checkgrid.sampled_grid[index]))
+//              << " < " << threshold << std::endl;
+          CPPUNIT_ASSERT(
+              fabs((smallgrid.sampled_grid[index] - checkgrid.sampled_grid[index])) < check_threshold);
+        }
+  }
+}

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

@@ -38 +38 @@
     CPPUNIT_TEST ( equality_Test );
     CPPUNIT_TEST ( serializeTest );
+    CPPUNIT_TEST ( downsampleTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -57 +58 @@
       void equality_Test();
       void serializeTest();
+      void downsampleTest();
 
 private: