Changeset 1024cb for src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

Timestamp:

May 31, 2010, 5:32:27 PM (16 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:

e08c46

Parents:

42af9e (diff), a7b761b (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Frederik Heber <heber@…> (05/31/10 17:29:30)

git-committer:

Frederik Heber <heber@…> (05/31/10 17:32:27)

Message:

Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

Integration of MoleculeStartEndSwitch had the following consequences:

• no more AtomCount -> getAtomCount()
• no more start/end -> begin(), end() and iterator
• no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)

There is still a huge problem with bonds. One test runs into an endless loop.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (7 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -25 +25 @@
 #include "tesselation.hpp"
 #include "World.hpp"
+#include "Helpers/Assert.hpp"
 
 #include "Helpers/Assert.hpp"
@@ -39 +40 @@
 void AnalysisCorrelationToSurfaceUnitTest::setUp()
 {
-  //ASSERT_DO(Assert::Throw);
+  ASSERT_DO(Assert::Throw);
 
   atom *Walker = NULL;
@@ -54 +55 @@
   hydrogen = World::getInstance().getPeriode()->FindElement(1);
   TestSurfaceMolecule = World::getInstance().createMolecule();
+
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
   *Walker->node = Vector(1., 0., 1. );
-
-  TestSurfaceMolecule->AddAtom(Walker);
+  TestSurfaceMolecule->AddAtom(Walker);
+
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
   *Walker->node = Vector(0., 1., 1. );
   TestSurfaceMolecule->AddAtom(Walker);
+
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
   *Walker->node = Vector(1., 1., 0. );
   TestSurfaceMolecule->AddAtom(Walker);
+
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
@@ -73 +77 @@
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->AtomCount, 4 );
+  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->getAtomCount(), 4 );
 
   TestList = World::getInstance().getMolecules();
@@ -91 +95 @@
   *Walker->node = Vector(4., 0., 4. );
   TestSurfaceMolecule->AddAtom(Walker);
+
   Walker = World::getInstance().createAtom();
   Walker->type = carbon;
   *Walker->node = Vector(0., 4., 4. );
   TestSurfaceMolecule->AddAtom(Walker);
+
   Walker = World::getInstance().createAtom();
   Walker->type = carbon;
   *Walker->node = Vector(4., 4., 0. );
   TestSurfaceMolecule->AddAtom(Walker);
+
   // add inner atoms
   Walker = World::getInstance().createAtom();
@@ -104 +111 @@
   *Walker->node = Vector(0.5, 0.5, 0.5 );
   TestSurfaceMolecule->AddAtom(Walker);
+
   TestSurfaceMolecule->ActiveFlag = true;
   TestList->insert(TestSurfaceMolecule);
@@ -133 +141 @@
 void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
 {
-  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->AtomCount );
+  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->getAtomCount() );
   CPPUNIT_ASSERT_EQUAL( (size_t)2, TestList->ListOfMolecules.size() );
   CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );