Changeset 57f5cf for src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

Timestamp:

Mar 4, 2010, 9:49:45 AM (16 years ago)

Author:

Saskia Metzler <metzler@…>

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:

ab4b55

Parents:

6bc51d (diff), 88d586 (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.

Message:

Merge commit 'till/StructureRefactoring' into StateAndFormatParser

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/unittests/Makefile.am

SOURCE and HEADER are both one long line and thus could not be merged automatically.

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (5 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -17 +17 @@
 #include "AnalysisCorrelationToSurfaceUnitTest.hpp"
 
+#include "World.hpp"
 #include "atom.hpp"
 #include "boundary.hpp"
@@ -60 +61 @@
 
   // construct periodentafel
-  tafel = new periodentafel;
+  tafel = World::get()->getPeriode();
   tafel->AddElement(hydrogen);
   tafel->AddElement(carbon);
 
   // construct molecule (tetraeder of hydrogens) base
-  TestMolecule = new molecule(tafel);
-  Walker = new atom();
+  TestMolecule = World::get()->createMolecule();
+  Walker = World::get()->createAtom();
   Walker->type = hydrogen;
   Walker->node->Init(1., 0., 1. );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::get()->createAtom();
   Walker->type = hydrogen;
   Walker->node->Init(0., 1., 1. );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::get()->createAtom();
   Walker->type = hydrogen;
   Walker->node->Init(1., 1., 0. );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::get()->createAtom();
   Walker->type = hydrogen;
   Walker->node->Init(0., 0., 0. );
@@ -86 +87 @@
   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
 
-  TestList = new MoleculeListClass;
+  TestList = World::get()->getMolecules();
   TestMolecule->ActiveFlag = true;
   TestList->insert(TestMolecule);
@@ -99 +100 @@
 
   // add outer atoms
-  Walker = new atom();
+  Walker = World::get()->createAtom();
   Walker->type = carbon;
   Walker->node->Init(4., 0., 4. );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::get()->createAtom();
   Walker->type = carbon;
   Walker->node->Init(0., 4., 4. );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::get()->createAtom();
   Walker->type = carbon;
   Walker->node->Init(4., 4., 0. );
   TestMolecule->AddAtom(Walker);
   // add inner atoms
-  Walker = new atom();
+  Walker = World::get()->createAtom();
   Walker->type = carbon;
   Walker->node->Init(0.5, 0.5, 0.5 );
@@ -131 +132 @@
     delete(binmap);
 
-  // remove
-  delete(TestList);
   delete(Surface);
   // note that all the atoms are cleaned by TestMolecule
   delete(LC);
-  delete(tafel);
-  // note that element is cleaned by periodentafel
   World::destroy();
   MemoryUsageObserver::purgeInstance();