Changeset 3d9a8d for src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp

Timestamp:

Feb 14, 2013, 1:29:24 PM (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:

98f8fe

Parents:

e089fb

git-author:

Frederik Heber <heber@…> (12/04/12 09:32:04)

git-committer:

Frederik Heber <heber@…> (02/14/13 13:29:24)

Message:

SamplingGrid has no more size parameter but an end array.

• this rather fits into scheme with the later to come window.
• also several changes in interface due to SamplingGrid::size -> ::end[3] replacement.

File:

• src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) (7 diffs)

src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp

@@ -56 +56 @@
 const double grid_value=1.;
 
+#define NUMBEROFSAMPLES(n) (size_t)(pow(pow(2,n),3))
+
 // Registers the fixture into the 'registry'
 CPPUNIT_TEST_SUITE_REGISTRATION( SamplingGridTest );
@@ -67 +69 @@
   // create the grid
   const double begin[3] = { 0., 0., 0. };
-  for (size_t i=0; i< pow(pow(2,2),3); ++i)
+  const double end[3] = { 1., 1., 1. };
+  for (size_t i=0; i< pow(1,3)*NUMBEROFSAMPLES(2); ++i)
     values += grid_value;
-  grid = new SamplingGrid(begin, 1., 2, values);
+  grid = new SamplingGrid(begin, end, 2, values);
   CPPUNIT_ASSERT_EQUAL( grid_value, *(grid->sampled_grid.begin()) );
 }
@@ -87 +90 @@
   // check illegal grid
   const double begin[3] = { 0., 0., 0. };
-  SamplingGridProperties illegal_props(begin, 2., 1);
+  const double end[3] = { 2., 2., 2. };
+  SamplingGridProperties illegal_props(begin, end, 1);
   CPPUNIT_ASSERT( !grid->isCompatible(illegal_props) );
   SamplingGrid::sampledvalues_t illegal_values;
@@ -94 +98 @@
   SamplingGrid illegal_grid(illegal_props, illegal_values);
 #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
@@ -105 +110 @@
 }
 
+/** UnitTest for getVolume_Test
+ */
+void SamplingGridTest::getVolume_Test()
+{
+  CPPUNIT_ASSERT_EQUAL( 1., grid->getVolume() );
+}
+
 /** UnitTest for operator+=()
  */
@@ -111 +123 @@
   // create other grid
   const double begin[3] = { 0., 0., 0. };
+  const double end[3] = { 1., 1., 1. };
   SamplingGrid::sampledvalues_t othervalues;
   const double othergrid_value = 1.5;
   for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
     othervalues += othergrid_value;
-  SamplingGrid othergrid(begin, 1., 2, othervalues);
+  SamplingGrid othergrid(begin, end, 2, othervalues);
   CPPUNIT_ASSERT_EQUAL( othergrid_value, *(othergrid.sampled_grid.begin()) );
 
@@ -134 +147 @@
   // create other grid
   const double begin[3] = { 0., 0., 0. };
+  const double end[3] = { 1., 1., 1. };
   SamplingGrid::sampledvalues_t othervalues;
   const double othergrid_value = 1.5;
   for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
     othervalues += othergrid_value;
-  SamplingGrid othergrid(begin, 1., 2, othervalues);
+  SamplingGrid othergrid(begin, end, 2, othervalues);
   CPPUNIT_ASSERT_EQUAL( othergrid_value, *(othergrid.sampled_grid.begin()) );