Changeset 955051 for src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp

Timestamp:

Oct 17, 2013, 7:14:21 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, Candidate_v1.7.0, 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:

58952a

Parents:

e0ae58d

git-author:

Frederik Heber <heber@…> (09/27/13 11:25:35)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:14:21)

Message:

Added (in)equality operators to all SetValues.

• only Fragment and SamplingGridProperties had one so far.
• added serialization tests to SamplingGrid(Properties).
• all are tested by unit test functions.
• added EigenvaluesUnitTest.
• FIX: SamplingGrid::get..GridPoint() did not check bounds with numerical rounding in mind, did fail when begin was not set to origin.
• FIX: SamplingGridUnitTest failed an assert because of given level did not match number of values.

File:

• src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) (3 diffs)

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

@@ -39 +39 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
 
 #include "SamplingGridUnitTest.hpp"
@@ -131 +135 @@
 
   // differing windows
-  const double begin_window[3] = { 0.5, 0.5, 0.5 };
-  const double end_window[3] = { 1., 1., 1. };
+//  const double begin_window[3] = { 0.5, 0.5, 0.5 };
+//  const double end_window[3] = { 1., 1., 1. };
   const double otherbegin_window[3] = { 0.45, 0.45, 0.45 };
   const double otherend_window[3] = { 1.05, 1.05, 1.05 };
@@ -422 +426 @@
 }
 
+
+/** UnitTest for operator==()
+ */
+void SamplingGridTest::equality_Test()
+{
+  const double begin[3] = { 0., 0., 0. };
+  const double otherbegin[3] = { .5, 0.1, -0.5 };
+  const double end[3] = { 1., 1., 1. };
+  const double otherend[3] = { 2., 2., 2. };
+  const double begin_window[3] = { 0., 0., 0. };
+  const double otherbegin_window[3] = { .75, 0.1, 0. };
+  const double end_window[3] = { 1., 1., 1. };
+  const double otherend_window[3] = { .9, .9, .9 };
+
+  // create other grid
+  SamplingGrid samegrid(begin, end, 2, values);
+  SamplingGrid differentbegin(otherbegin, end, 2, values);
+  SamplingGrid differentend(begin, otherend, 2, values);
+  SamplingGrid::sampledvalues_t morevalues;
+  {
+    const double othergrid_value = 1.5;
+    for (size_t i=0; i< NUMBEROFSAMPLES(4); ++i)
+      morevalues += othergrid_value;
+  }
+  SamplingGrid differentlevel(begin, end, 4, morevalues);
+  SamplingGrid::sampledvalues_t othervalues;
+  {
+    const double othergrid_value = 1.5;
+    for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
+      othervalues += othergrid_value;
+  }
+  SamplingGrid differentvalues(begin, end, 2, othervalues);
+
+  // check for same level, begin, and end
+  CPPUNIT_ASSERT( *grid == *grid );
+  CPPUNIT_ASSERT( *grid == samegrid );
+  CPPUNIT_ASSERT( samegrid == *grid);
+  CPPUNIT_ASSERT( *grid != differentbegin);
+  CPPUNIT_ASSERT( differentbegin != *grid);
+  CPPUNIT_ASSERT( *grid != differentend );
+  CPPUNIT_ASSERT( differentend != *grid );
+  CPPUNIT_ASSERT( *grid != differentlevel );
+  CPPUNIT_ASSERT( differentlevel != *grid );
+
+  // check for all but differing values
+  CPPUNIT_ASSERT( *grid != differentvalues );
+  CPPUNIT_ASSERT( differentvalues != *grid );
+
+  // check for different windows
+  SamplingGrid differentwindowbegin(begin, end, 2);
+  differentwindowbegin.setWindow(otherbegin_window, end_window);
+  SamplingGrid differentwindowend(begin, end, 2);
+  differentwindowend.setWindow(begin_window, otherend_window);
+  CPPUNIT_ASSERT( *grid != differentwindowbegin );
+  CPPUNIT_ASSERT( differentwindowbegin != *grid );
+  CPPUNIT_ASSERT( *grid != differentwindowend );
+  CPPUNIT_ASSERT( differentwindowend != *grid );
+
+  // check against ZeroInstance
+  CPPUNIT_ASSERT( *grid != ZeroInstance<SamplingGrid>() );
+  CPPUNIT_ASSERT( samegrid != ZeroInstance<SamplingGrid>() );
+  CPPUNIT_ASSERT( differentbegin != ZeroInstance<SamplingGrid>() );
+  CPPUNIT_ASSERT( differentend != ZeroInstance<SamplingGrid>() );
+  CPPUNIT_ASSERT( differentlevel != ZeroInstance<SamplingGrid>() );
+  CPPUNIT_ASSERT( differentvalues != ZeroInstance<SamplingGrid>() );
+  CPPUNIT_ASSERT( differentwindowbegin != ZeroInstance<SamplingGrid>() );
+  CPPUNIT_ASSERT( differentwindowend != ZeroInstance<SamplingGrid>() );
+}
+
+/** UnitTest for serialization
+ */
+void SamplingGridTest::serializeTest()
+{
+  // serialize
+  std::stringstream outputstream;
+  boost::archive::text_oarchive oa(outputstream);
+  oa << grid;
+
+  // deserialize
+  SamplingGrid *samegrid = NULL;
+  std::stringstream returnstream(outputstream.str());
+  boost::archive::text_iarchive ia(returnstream);
+  ia >> samegrid;
+
+  CPPUNIT_ASSERT( samegrid != NULL );
+  CPPUNIT_ASSERT( *grid == *samegrid );
+
+  delete samegrid;
+}