Changeset a67a04 for src/Fragmentation/SetValues/unittests

Timestamp:

Nov 16, 2012, 2:13:43 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:

a3a382

Parents:

8b58ac

git-author:

Frederik Heber <heber@…> (08/02/12 19:42:36)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:43)

Message:

IndexedVector's cstor ignores -1 as indices.

• this is to allow for ignoring the saturated hydrogens whose index is -1 in Force-Factors.dat and also to mark certain vectors as to drop.
• -1 has been enumerated as DropIndex.
• FragmentationAutomationAction now correctly parses forces also for the contained hydrogens due to specifically created IndexedVectors with index sets that also incorporate hydrogens.

Location:

src/Fragmentation/SetValues/unittests

Files:

• IndexedVectorsUnitTest.cpp (modified) (1 diff)
• IndexedVectorsUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp

@@ -101 +101 @@
 }
 
+
+/** UnitTest for cstor's
+ */
+void IndexedVectorsTest::Constructor_Test()
+{
+  // check whether -1 is dropped
+  IndexedVectors::indices_t indices;
+  indices += 1,-1,3;
+  IndexedVectors::vectors_t vectors;
+  vectors.push_back(ones);
+  vectors.push_back(twos);
+  vectors.push_back(threes);
+  IndexedVectors testivectors(indices, vectors);
+
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, testivectors.vectors.size() );
+  CPPUNIT_ASSERT_EQUAL( ones, testivectors.vectors[1] );
+  CPPUNIT_ASSERT_EQUAL( threes, testivectors.vectors[3] );
+  CPPUNIT_ASSERT( testivectors.vectors.find(-1) == testivectors.vectors.end() );
+}
+
 /** UnitTest for operator+=()
  */

src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp

@@ -24 +24 @@
 {
     CPPUNIT_TEST_SUITE( IndexedVectorsTest) ;
+    CPPUNIT_TEST ( Constructor_Test );
     CPPUNIT_TEST ( operatorPlusEqual_Test );
     CPPUNIT_TEST ( operatorMinusEqual_Test );
@@ -31 +32 @@
       void setUp();
       void tearDown();
+      void Constructor_Test();
       void operatorPlusEqual_Test();
       void operatorMinusEqual_Test();