Changeset 9317be for src/Analysis

Timestamp:

Oct 20, 2011, 1:20:03 PM (13 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:

539f32

Parents:

025048

git-author:

Frederik Heber <heber@…> (10/20/11 13:18:47)

git-committer:

Frederik Heber <heber@…> (10/20/11 13:20:03)

Message:

Replaced molecule::atomVector by World::AtomComposite everywhere.

Location:

src/Analysis/unittests

Files:

• AnalysisBondsUnitTest.cpp (modified) (1 diff)
• CountBondsUnitTest.cpp (modified) (1 diff)

src/Analysis/unittests/AnalysisBondsUnitTest.cpp

@@ -109 +109 @@
   CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
 
-  molecule::atomVector Set = TestMolecule->getAtomSet();
+  World::AtomComposite Set = TestMolecule->getAtomSet();
   BG->CreateAdjacency(Set);
 };

src/Analysis/unittests/CountBondsUnitTest.cpp

@@ -112 +112 @@
 
   // construct bond graphs
-  molecule::atomVector Set1 = TestMolecule1->getAtomSet();
+  World::AtomComposite Set1 = TestMolecule1->getAtomSet();
   BG->CreateAdjacency(Set1);
   CPPUNIT_ASSERT( TestMolecule1->getBondCount() != 0);
-  molecule::atomVector Set2 = TestMolecule2->getAtomSet();
+  World::AtomComposite Set2 = TestMolecule2->getAtomSet();
   BG->CreateAdjacency(Set2);
   CPPUNIT_ASSERT( TestMolecule2->getBondCount() != 0);