Changeset 8cbb97 for src/unittests/LinkedCellUnitTest.cpp

Timestamp:

Apr 29, 2010, 1:55:21 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

d79639

Parents:

632bc3 (diff), 753f02 (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 branch 'VectorRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/tesselationhelpers.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp

File:

• src/unittests/LinkedCellUnitTest.cpp (modified) (13 diffs)

src/unittests/LinkedCellUnitTest.cpp

@@ -61 +61 @@
         Walker = World::getInstance().createAtom();
         Walker->type = hydrogen;
-        Walker->node->Init(x, y, z );
+        *Walker->node = Vector(x, y, z );
         TestMolecule->AddAtom(Walker);
       }
@@ -207 +207 @@
   Walker->Name = Malloc<char>(6, "LinkedCellTest::SetIndexToNodeTest - Walker");
   strcpy(Walker->Name, "test");
-  Walker->x.Init(1,1,1);
+  Walker->x= Vector(1,1,1);
   CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(Walker) );
   World::getInstance().destroyAtom(Walker);
@@ -215 +215 @@
   Walker->Name = Malloc<char>(6, "LinkedCellTest::SetIndexToNodeTest - Walker");
   strcpy(Walker->Name, "test");
-  Walker->x.Init(0,-1,0);
+  Walker->x = Vector(0,-1,0);
   CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(Walker) );
   World::getInstance().destroyAtom(Walker);
@@ -231 +231 @@
     for (double y=0.5;y<3;y+=1.)
       for (double z=0.5;z<3;z+=1.) {
-        tester.Init(x,y,z);
+        tester = Vector(x,y,z);
         CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToVector(&tester) );
       }
@@ -238 +238 @@
     for (double y=1.;y<4;y+=1.)
       for (double z=1.;z<4;z+=1.) {
-        tester.Init(x,y,z);
+        tester= Vector(x,y,z);
         cout << "Tester is at " << tester << "." << endl;
         CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToVector(&tester) );
@@ -246 +246 @@
     for (double y=0.5-1e-10;y<5;y+=3.1)
       for (double z=0.5-1e-10;z<5;z+=3.1) {
-        tester.Init(x,y,z);
+        tester = Vector(x,y,z);
         cout << "The following test is supposed to fail and produce an ERROR." << endl;
         CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToVector(&tester) );
       }
   // check nonsense vectors
-  tester.Init(-423598,3245978,29349);
+  tester= Vector(-423598,3245978,29349);
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
   CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToVector(&tester) );
@@ -264 +264 @@
   int lower[NDIM], upper[NDIM];
 
-  tester.Init(0.5,0.5,0.5);
+  tester= Vector(0.5,0.5,0.5);
   LC->SetIndexToVector(&tester);
   LC->GetNeighbourBounds(lower, upper);
@@ -284 +284 @@
 
   // get all atoms
-  tester.Init(1.5,1.5,1.5);
+  tester= Vector(1.5,1.5,1.5);
   CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
   ListOfPoints = LC->GetallNeighbours();
@@ -303 +303 @@
 
   // get all atoms in one corner
-  tester.Init(0.5, 0.5, 0.5);
+  tester= Vector(0.5, 0.5, 0.5);
   CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
   ListOfPoints = LC->GetallNeighbours();
@@ -311 +311 @@
   while (Walker->next != TestMolecule->end) {
     Walker = Walker->next;
-    if ((Walker->x.x[0] <2) && (Walker->x.x[1] <2) && (Walker->x.x[2] <2)) {
+    if ((Walker->x[0] <2) && (Walker->x[1] <2) && (Walker->x[2] <2)) {
       ListOfPoints->remove(Walker);
       size--;
@@ -323 +323 @@
 
   // get all atoms from one corner
-  tester.Init(0.5, 0.5, 0.5);
+  tester = Vector(0.5, 0.5, 0.5);
   CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
   ListOfPoints = LC->GetallNeighbours(3);
@@ -352 +352 @@
 
   // get all points around central arom with radius 1.
-  tester.Init(1.5,1.5,1.5);
+  tester= Vector(1.5,1.5,1.5);
   CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
   ListOfPoints = LC->GetPointsInsideSphere(1., &tester);
@@ -360 +360 @@
   while (Walker->next != TestMolecule->end) {
     Walker = Walker->next;
-    if ((Walker->x.DistanceSquared(&tester) - 1.) < MYEPSILON ) {
+    if ((Walker->x.DistanceSquared(tester) - 1.) < MYEPSILON ) {
       ListOfPoints->remove(Walker);
       size--;