Changeset 67c92b for src/unittests

Timestamp:

Feb 3, 2011, 9:51:18 AM (14 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:

be945c

Parents:

ea430a

git-author:

Frederik Heber <heber@…> (12/17/10 18:51:30)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:51:18)

Message:

Added Electronegativity database and member value to class element.

• periodentafel contains new loading functions.
• also all periodentafel::load...() now accept reference of istream, not pointer. This causes changes in PeriodentafelUnitTest.

File:

• src/unittests/PeriodentafelUnitTest.cpp (modified) (1 diff)

src/unittests/PeriodentafelUnitTest.cpp

@@ -84 +84 @@
   // reload all databases
   stringstream elementsDBstream(elementsDB,ios_base::in);
+  stringstream ElectronegativityDBstream(ElectronegativitiesDB,ios_base::in);
+  stringstream valenceDBstream(valenceDB,ios_base::in);
+  stringstream orbitalsDBstream(orbitalsDB,ios_base::in);
+  stringstream HbondangleDBstream(HbondangleDB,ios_base::in);
+  stringstream HbonddistanceDBstream(HbonddistanceDB,ios_base::in);
   CPPUNIT_ASSERT(tafel->LoadElementsDatabase(elementsDBstream) && "General element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadValenceDatabase(new stringstream(valenceDB,ios_base::in)) && "Valence entry of element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadOrbitalsDatabase(new stringstream(orbitalsDB,ios_base::in)) && "Orbitals entry of element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadHBondAngleDatabase(new stringstream(HbondangleDB,ios_base::in)) && "HBond angle entry of element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadHBondLengthsDatabase(new stringstream(HbonddistanceDB,ios_base::in)) && "HBond distance entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadElectronegativityDatabase(ElectronegativityDBstream) && "Electronegativity entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadValenceDatabase(valenceDBstream) && "Valence entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadOrbitalsDatabase(orbitalsDBstream) && "Orbitals entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadHBondAngleDatabase(HbondangleDBstream) && "HBond angle entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadHBondLengthsDatabase(HbonddistanceDBstream) && "HBond distance entry of element initialization failed");
   // check presence of elements
   atomicNumber_t Z = 1;