Changeset 1a00bb for src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp

Timestamp:

Feb 15, 2013, 9:51:48 AM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

e2404f

Parents:

98f8fe

git-author:

Frederik Heber <heber@…> (12/03/12 09:02:23)

git-committer:

Frederik Heber <heber@…> (02/15/13 09:51:48)

Message:

Rewrote parts of SampingGrid such that a window of non-zero entries is used.

• this makes the last part final O(N) as so far for the sampled_grid the whole domain has to be used instead of a tiny region around the specific fragment.
• for this we added extendWindow() and addOntoWindow() including some new member variables that hold the window size.
• added default cstor that correctly used SampingGridProperties default cstor. Otherwise we got the funny behavior that on some systems the very first job of q MPQCCommandJob (tests/JobMarket/2) is not re-instantiated.
• unit test extended to cover the new functionality but marked as expected to fail because it is not yet working correctly.

File:

• src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) (3 diffs)

src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp

@@ -82 +82 @@
 }
 
-#define NUMBEROFSAMPLES(n) pow(pow(2,n),3)
-
-/** UnitTest for operator+=()
- */
-void SamplingGridTest::superposeOtherGrid_Test()
+/** UnitTest on compatible combination of props and values
+ */
+void SamplingGridTest::compatibleGrids_Test()
 {
   // check illegal grid
@@ -92 +90 @@
   const double end[3] = { 2., 2., 2. };
   SamplingGridProperties illegal_props(begin, end, 1);
+  SamplingGridProperties legal_props(begin, end, 2);
   CPPUNIT_ASSERT( !grid->isCompatible(illegal_props) );
+  CPPUNIT_ASSERT( grid->isCompatible(legal_props) );
   SamplingGrid::sampledvalues_t illegal_values;
   for (size_t i=0; i< NUMBEROFSAMPLES(1); ++i)
     illegal_values += 1.5;
-  SamplingGrid illegal_grid(illegal_props, illegal_values);
+  SamplingGrid::sampledvalues_t legal_values;
+  for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
+    illegal_values += 1.5;
 #ifndef NDEBUG
-  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
-  CPPUNIT_ASSERT_THROW( *grid += illegal_grid, Assert::AssertionFailure );
-#else
-  *grid += illegal_grid;
+  // throws because props and size of illegal_values don't match
+  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(illegal_props, illegal_values), Assert::AssertionFailure );
+  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(legal_props, illegal_values), Assert::AssertionFailure );
+  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(illegal_props, legal_values), Assert::AssertionFailure );
 #endif
-
   // check that grid is still the same
   for (SamplingGrid::sampledvalues_t::const_iterator iter = grid->sampled_grid.begin();
@@ -115 +119 @@
 {
   CPPUNIT_ASSERT_EQUAL( 1., grid->getVolume() );
+}
+
+/** UnitTest for getWindowSize_Test
+ */
+void SamplingGridTest::getWindowSize_Test()
+{
+  // check size of default grid
+  CPPUNIT_ASSERT_EQUAL( (size_t)NUMBEROFSAMPLES(2), grid->getWindowGridPoints() );
+
+  // create another one and check its size, too
+  const double begin[3] = { 0., 0., 0. };
+  const double end[3] = { 1., 1., 1. };
+  for (size_t level = 3; level<=6; ++level) {
+    values.clear();
+    for (size_t i=0; i< NUMBEROFSAMPLES(level); ++i)
+      values += grid_value;
+    delete grid;
+    grid = new SamplingGrid(begin, end, level, values);
+    CPPUNIT_ASSERT_EQUAL( (size_t)NUMBEROFSAMPLES(level), grid->getWindowGridPoints() );
+  }
+}
+
+/** UnitTest for extendWindow()
+ */
+void SamplingGridTest::extendWindow_Test()
+{
+  // we have a grid with size of two, extend to twice the size and check
+  const double begin[3] = { 0., 0., 0. };
+  const double end[3] = { 2., 2., 2. };
+  grid->extendWindow(begin, end);
+
+  // check integral
+  CPPUNIT_ASSERT_EQUAL( NUMBEROFSAMPLES(2)*grid_value, grid->integral() );
+
+  // check number of points
+  CPPUNIT_ASSERT_EQUAL( (size_t)NUMBEROFSAMPLES(3), grid->getWindowGridPoints() );
+}
+
+/** UnitTest for addOntoWindow()
+ */
+void SamplingGridTest::addOntoWindow_Test()
+{
+  // first window is from (0,0,0) to (1,1,1)
+  CPPUNIT_ASSERT_EQUAL( 1.*grid_value, grid->integral() );
+
+  // create another window from (.5,.5,.5) to (1., 1., 1.)
+  const double begin[3] = { .5, .5, .5 };
+  const double end[3] = { 1., 1., 1. };
+  values.clear();
+  for (size_t i=0; i< NUMBEROFSAMPLES(2)/pow(2,3); ++i) // cut in half
+    values += grid_value;
+  // check that too large a window throws
+#ifndef NDEBUG
+  const double wrongend[3] = { 1.5, 1.5, 1.5 };
+  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_THROW( grid->addOntoWindow(begin, wrongend, values), Assert::AssertionFailure );
+#endif
+  // now perform working operation
+  grid->addOntoWindow(begin, end, values);
+
+  // check integral to be one and half times the old value
+  CPPUNIT_ASSERT_EQUAL( (1.+pow(.5,3))*grid_value, grid->integral() );
 }