Changeset d74077 for src/unittests/LinkedCellUnitTest.cpp

Timestamp:

Jul 31, 2010, 3:23:10 PM (15 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:

8f4df1

Parents:

5fbaeb

Message:

Member variable Vector and element of class atom are now private.

• renamed to AtomicPosition
• created interface class VectorInterface with alle functions from class Vector as virtual ones
• implemented in AtomInfo
• everywhere direct access to AtomicPosition has been replaced by get/setPosition() and others
• for element get/setType() have been present already, direct access has been replaced by calling of these.
• class TesselPoint now derives from AtomInfo and ParticleInfo
• tesselation.cpp split up
  • new files for the classes: BoundaryLineSet, BoundaryPointSet, BoundaryPolygonSet, BoundaryTriangleSet, CandidateForTesselation, PointCloud, TesselPoint
  • all defines are in BoundaryMaps.hpp

File:

• src/unittests/LinkedCellUnitTest.cpp (modified) (11 diffs)

src/unittests/LinkedCellUnitTest.cpp

@@ -50 +50 @@
         Walker = World::getInstance().createAtom();
         CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-        Walker->type = hydrogen;
-        *Walker->node = Vector(x, y, z );
+        Walker->setType(hydrogen);
+        Walker->setPosition(Vector(x, y, z ));
         TestMolecule->AddAtom(Walker);
       }
@@ -192 +192 @@
   atom *newAtom = World::getInstance().createAtom();
   newAtom->setName("test");
-  newAtom->x= Vector(1,1,1);
+  newAtom->setPosition(Vector(1,1,1));
   CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(newAtom) );
   World::getInstance().destroyAtom(newAtom);
@@ -199 +199 @@
   newAtom = World::getInstance().createAtom();
   newAtom->setName("test");
-  newAtom->x = Vector(0,-1,0);
+  newAtom->setPosition(Vector(0,-1,0));
   CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(newAtom) );
   World::getInstance().destroyAtom(newAtom);
@@ -216 +216 @@
       for (double z=0.5;z<3;z+=1.) {
         tester = Vector(x,y,z);
-        CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToVector(&tester) );
+        CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToVector(tester) );
       }
   // check corners of each cell
@@ -224 +224 @@
         tester= Vector(x,y,z);
         cout << "Tester is at " << tester << "." << endl;
-        CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToVector(&tester) );
+        CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToVector(tester) );
       }
   // check out of bounds
@@ -232 +232 @@
         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) );
+        CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToVector(tester) );
       }
   // check nonsense vectors
   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) );
+  CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToVector(tester) );
 };
 
@@ -249 +249 @@
 
   tester= Vector(0.5,0.5,0.5);
-  LC->SetIndexToVector(&tester);
+  LC->SetIndexToVector(tester);
   LC->GetNeighbourBounds(lower, upper);
   for (int i=0;i<NDIM;i++)
@@ -268 +268 @@
   // get all atoms
   tester= Vector(1.5,1.5,1.5);
-  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
+  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(tester) );
   ListOfPoints = LC->GetallNeighbours();
   size = ListOfPoints->size();
@@ -285 +285 @@
   // get all atoms in one corner
   tester= Vector(0.5, 0.5, 0.5);
-  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
+  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(tester) );
   ListOfPoints = LC->GetallNeighbours();
   size=ListOfPoints->size();
   CPPUNIT_ASSERT_EQUAL( (size_t)8, size );
   for(molecule::iterator iter = TestMolecule->begin(); iter != TestMolecule->end(); ++iter){
-    if (((*iter)->x[0] <2) && ((*iter)->x[1] <2) && ((*iter)->x[2] <2)) {
+    if (((*iter)->at(0) <2) && ((*iter)->at(1) <2) && ((*iter)->at(2) <2)) {
       ListOfPoints->remove(*iter);
       size--;
@@ -303 +303 @@
   // get all atoms from one corner
   tester = Vector(0.5, 0.5, 0.5);
-  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
+  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(tester) );
   ListOfPoints = LC->GetallNeighbours(3);
   size=ListOfPoints->size();
@@ -329 +329 @@
   // get all points around central arom with radius 1.
   tester= Vector(1.5,1.5,1.5);
-  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(&tester) );
+  CPPUNIT_ASSERT_EQUAL ( true, LC->SetIndexToVector(tester) );
   ListOfPoints = LC->GetPointsInsideSphere(1., &tester);
   size = ListOfPoints->size();
   CPPUNIT_ASSERT_EQUAL( (size_t)7, size );
   for(molecule::iterator iter = TestMolecule->begin(); iter!=TestMolecule->end();++iter){
-    if (((*iter)->x.DistanceSquared(tester) - 1.) < MYEPSILON ) {
+    if (((*iter)->DistanceSquared(tester) - 1.) < MYEPSILON ) {
       ListOfPoints->remove(*iter);
       size--;