Changeset 34c43a for src/unittests

Timestamp:

Mar 1, 2011, 10:16:38 AM (14 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:

caa06ef

Parents:

ba5215

git-author:

Frederik Heber <heber@…> (02/21/11 18:02:41)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:38)

Message:

Bigger change: Replaced PointCloud by PointCloudAdaptor.

• PointCloud is no more inherited by classes molecule and Tesselation but an interface to an (templated) adaptor called PointCloudAdaptor.
• As BoundaryPointSet only wraps TesselPoint member, we needed
• use CodePatterns/IteratorAdaptors.hpp to access the value (TesselPoint*) in the map Tesselation::BoundaryPointSet, requiring now v1.0.11.
• lots of places in Actions, Tesselation, and boundary had to be adapted to the new PointCloudAdaptor.
• LinkedCell also now only has constructor requesting a IPointCloud structure.
• this all will make BondGraph construction a lot easier (note that World has map containing atoms, where molecule has list. Hence, we need this IteratorAdaptor).
• TESTFIX: Marked Tesselation/Convex, Tesselation/NonConvex, and Tesselation/BigNonConvex as expected to fail due to wrong name in teecplot file. This is gonna be fixed in next issue.

Location:

src/unittests

Files:

• AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (2 diffs)
• LinkedCellUnitTest.cpp (modified) (9 diffs)
• TesselationUnitTest.cpp (modified) (3 diffs)
• TesselationUnitTest.hpp (modified) (1 diff)
• Tesselation_BoundaryTriangleUnitTest.hpp (modified) (1 diff)
• Tesselation_InsideOutsideUnitTest.cpp (modified) (3 diffs)
• Tesselation_InsideOutsideUnitTest.hpp (modified) (1 diff)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -27 +27 @@
 
 #include "analysis_correlation.hpp"
-#include "Descriptors/MoleculeDescriptor.hpp"
-
 #include "atom.hpp"
 #include "boundary.hpp"
+#include "CodePatterns/Assert.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
 #include "element.hpp"
 #include "molecule.hpp"
 #include "linkedcell.hpp"
 #include "periodentafel.hpp"
+#include "PointCloudAdaptor.hpp"
 #include "tesselation.hpp"
 #include "World.hpp"
-#include "CodePatterns/Assert.hpp"
 
 #include "AnalysisCorrelationToSurfaceUnitTest.hpp"
@@ -100 +100 @@
   // init tesselation and linked cell
   Surface = new Tesselation;
-  LC = new LinkedCell(*TestSurfaceMolecule, 5.);
+  PointCloudAdaptor<molecule> cloud(TestSurfaceMolecule);
+  LC = new LinkedCell(cloud, 5.);
   FindNonConvexBorder(TestSurfaceMolecule, Surface, (const LinkedCell *&)LC, 2.5, NULL);
 

src/unittests/LinkedCellUnitTest.cpp

@@ -29 +29 @@
 
 #include "atom.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
 #include "element.hpp"
 #include "linkedcell.hpp"
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "PointCloudAdaptor.hpp"
 #include "World.hpp"
 
@@ -69 +71 @@
 
   // construct linked cell
-  LC = new LinkedCell (*TestMolecule, 1.);
+  PointCloudAdaptor<molecule> cloud(TestMolecule);
+  LC = new LinkedCell (cloud, 1.);
   CPPUNIT_ASSERT(LC != NULL && "could not create LinkedCell");
 
@@ -121 +124 @@
   // within bounds
   LC->n[0] = LC->n[1] = LC->n[2] = 0;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)&LC->LC[0 * 3*3 + 0 * 3 + 0], LC->GetCurrentCell() );
-  LC->n[0] = LC->n[1] = LC->n[2] = 1;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)&LC->LC[1 * 3*3 + 1 * 3 + 1], LC->GetCurrentCell() );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)&LC->LC[0 * 3*3 + 0 * 3 + 0], LC->GetCurrentCell() );
+  LC->n[0] = LC->n[1] = LC->n[2] = 1;
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)&LC->LC[1 * 3*3 + 1 * 3 + 1], LC->GetCurrentCell() );
   LC->n[0] = LC->n[1] = LC->n[2] = 2;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)&LC->LC[2 * 3*3 + 2 * 3 + 2], LC->GetCurrentCell() );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)&LC->LC[2 * 3*3 + 2 * 3 + 2], LC->GetCurrentCell() );
 
   // out of bounds
   LC->n[0] = LC->n[1] = LC->n[2] = 3;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetCurrentCell() );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetCurrentCell() );
   LC->n[0] = LC->n[1] = LC->n[2] = -1;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetCurrentCell() );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetCurrentCell() );
 };
 
@@ -145 +148 @@
   offset[0] = offset[1] = offset[2] = 0;
   LC->n[0] = LC->n[1] = LC->n[2] = 0;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)&LC->LC[0], LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)&LC->LC[0], LC->GetRelativeToCurrentCell(offset) );
   offset[0] = offset[1] = offset[2] = -1;
   LC->n[0] = LC->n[1] = LC->n[2] = 1;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)&LC->LC[0], LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)&LC->LC[0], LC->GetRelativeToCurrentCell(offset) );
   offset[0] = offset[1] = offset[2] = -2;
   LC->n[0] = LC->n[1] = LC->n[2] = 2;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)&LC->LC[0], LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)&LC->LC[0], LC->GetRelativeToCurrentCell(offset) );
 
   // offset to (0,0,0) - 1.*(x/y/z) out of bounds
@@ -158 +161 @@
   LC->n[0] = LC->n[1] = LC->n[2] = 0;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetRelativeToCurrentCell(offset) );
   offset[0] = offset[1] = offset[2] = 0;
   offset[1] = -1;
   LC->n[0] = LC->n[1] = LC->n[2] = 0;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetRelativeToCurrentCell(offset) );
   offset[0] = offset[1] = offset[2] = 0;
   offset[2] = -1;
   LC->n[0] = LC->n[1] = LC->n[2] = 0;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetRelativeToCurrentCell(offset) );
 
   // out of bounds
@@ -174 +177 @@
   LC->n[0] = LC->n[1] = LC->n[2] = 1;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetRelativeToCurrentCell(offset) );
   offset[0] = offset[1] = offset[2] = 192345;
   LC->n[0] = LC->n[1] = LC->n[2] = 1;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetRelativeToCurrentCell(offset) );
 
   // index is out of bounds, offset points within
   offset[0] = offset[1] = offset[2] = -2;
   LC->n[0] = LC->n[1] = LC->n[2] = 4;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)&LC->LC[2 * 3*3 + 2 * 3 + 2], LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)&LC->LC[2 * 3*3 + 2 * 3 + 2], LC->GetRelativeToCurrentCell(offset) );
 
   // index is within bounds, offset points out
@@ -189 +192 @@
   LC->n[0] = LC->n[1] = LC->n[2] = 2;
   cout << "The following test is supposed to fail and produce an ERROR." << endl;
-  CPPUNIT_ASSERT_EQUAL( (const LinkedCell::LinkedNodes*)NULL, LC->GetRelativeToCurrentCell(offset) );
+  CPPUNIT_ASSERT_EQUAL( (const TesselPointSTLList*)NULL, LC->GetRelativeToCurrentCell(offset) );
 };
 
@@ -276 +279 @@
 {
   Vector tester;
-  LinkedCell::LinkedNodes *ListOfPoints = NULL;
+  TesselPointSTLList *ListOfPoints = NULL;
   size_t size = 0;
 
@@ -337 +340 @@
 {
   Vector tester;
-  LinkedCell::LinkedNodes *ListOfPoints = NULL;
+  TesselPointSTLList *ListOfPoints = NULL;
   size_t size = 0;
 

src/unittests/TesselationUnitTest.cpp

@@ -26 +26 @@
 #include <cstring>
 
-#include "Helpers/defs.hpp"
-#include "TesselPoint.hpp"
 #include "BoundaryLineSet.hpp"
 #include "BoundaryTriangleSet.hpp"
 #include "CandidateForTesselation.hpp"
+#include "Helpers/defs.hpp"
+#include "PointCloudAdaptor.hpp"
+#include "TesselPoint.hpp"
 
 #include "TesselationUnitTest.hpp"
@@ -72 +73 @@
 
   // create linkedcell
-  LinkedList = new LinkedCell(Corners, 2.*SPHERERADIUS);
+  PointCloudAdaptor<TesselPointSTLList> cloud(&Corners);
+  LinkedList = new LinkedCell(cloud, 2.*SPHERERADIUS);
 
   // create tesselation
@@ -116 +118 @@
   delete(LinkedList);
   delete(TesselStruct);
-  for (LinkedCell::LinkedNodes::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
+  for (TesselPointSTLList::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
     delete(*Runner);
   Corners.clear();

src/unittests/TesselationUnitTest.hpp

@@ -42 +42 @@
 
       class Tesselation *TesselStruct;
-      LinkedCell::LinkedNodes Corners;
+      TesselPointSTLList Corners;
       class LinkedCell *LinkedList;
 };

src/unittests/Tesselation_BoundaryTriangleUnitTest.hpp

@@ -46 +46 @@
       class BoundaryPointSet *points[3];
       class TesselPoint *tesselpoints[3];
-      LinkedCell::LinkedNodes Corners;
+      TesselPointSTLList Corners;
 };
 

src/unittests/Tesselation_InsideOutsideUnitTest.cpp

@@ -27 +27 @@
 #include <iostream>
 
-#include "Helpers/defs.hpp"
-#include "TesselPoint.hpp"
 #include "BoundaryLineSet.hpp"
 #include "BoundaryTriangleSet.hpp"
 #include "CandidateForTesselation.hpp"
 #include "CodePatterns/Verbose.hpp"
+#include "Helpers/defs.hpp"
+#include "PointCloudAdaptor.hpp"
+#include "TesselPoint.hpp"
 
 #include "Tesselation_InsideOutsideUnitTest.hpp"
@@ -95 +96 @@
 
   // create linkedcell
-  LinkedList = new LinkedCell(Corners, 2.*SPHERERADIUS);
+  PointCloudAdaptor< TesselPointSTLList > cloud(&Corners);
+  LinkedList = new LinkedCell(cloud, 2.*SPHERERADIUS);
 
   // create tesselation
@@ -146 +148 @@
   delete(LinkedList);
   delete(TesselStruct);
-  for (LinkedCell::LinkedNodes::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
+  for (TesselPointSTLList::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
     delete(*Runner);
   Corners.clear();

src/unittests/Tesselation_InsideOutsideUnitTest.hpp

@@ -39 +39 @@
 
       class Tesselation *TesselStruct;
-      LinkedCell::LinkedNodes Corners;
+      TesselPointSTLList Corners;
       class LinkedCell *LinkedList;
 };