Changeset 04b6f9 for src/unittests

Timestamp:

Jan 27, 2010, 2:36:09 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:

2ededc2

Parents:

1ca488 (diff), 244a84 (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 'heber/Analysis_PairCorrelation' into MenuRefactoring

Conflicts:

molecuilder/src/unittests/Makefile.am

Location:

src/unittests

Files:

• AnalysisCorrelationToPointUnitTest.cpp (modified) (1 diff)
• AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (1 diff)
• AnalysisPairCorrelationUnitTest.cpp (modified) (1 diff)
• Makefile.am (modified) (1 diff)
• analysisbondsunittest.cpp (modified) (1 diff)
• bondgraphunittest.cpp (modified) (1 diff)
• gslmatrixsymmetricunittest.cpp (added)
• gslmatrixsymmetricunittest.hpp (added)
• gslmatrixunittest.cpp (added)
• gslmatrixunittest.hpp (added)
• gslvectorunittest.cpp (added)
• gslvectorunittest.hpp (added)
• linearsystemofequationsunittest.cpp (added)
• linearsystemofequationsunittest.hpp (added)
• listofbondsunittest.cpp (modified) (1 diff)
• tesselation_boundarytriangleunittest.cpp (added)
• tesselation_boundarytriangleunittest.hpp (added)
• tesselation_insideoutsideunittest.cpp (added)
• tesselation_insideoutsideunittest.hpp (added)
• tesselationunittest.cpp (modified) (5 diffs)
• tesselationunittest.hpp (modified) (2 diffs)

src/unittests/AnalysisCorrelationToPointUnitTest.cpp

@@ -11 +11 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
 
 #include "analysis_correlation.hpp"

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -11 +11 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
 
 #include "analysis_correlation.hpp"

src/unittests/AnalysisPairCorrelationUnitTest.cpp

@@ -11 +11 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
 
 #include "analysis_correlation.hpp"

src/unittests/Makefile.am

@@ -6 +6 @@
 MENUTESTS = ActionSequenceTest
 
-TESTS = ActOnAllUnitTest AnalysisBondsUnitTests AnalysisCorrelationToPointUnitTest AnalysisCorrelationToSurfaceUnitTest AnalysisPairCorrelationUnitTest BondGraphUnitTest InfoUnitTest ListOfBondsUnitTest LogUnitTest MemoryUsageObserverUnitTest MemoryAllocatorUnitTest StackClassUnitTest VectorUnitTest ${MENUTESTS}
-
-check_PROGRAMS = $(TESTS)
-noinst_PROGRAMS = $(TESTS)
+TESTS = \
+  ActOnAllUnitTest \
+  AnalysisBondsUnitTests \
+  AnalysisCorrelationToPointUnitTest \
+  AnalysisCorrelationToSurfaceUnitTest \
+  AnalysisPairCorrelationUnitTest \
+  BondGraphUnitTest \
+  GSLMatrixSymmetricUnitTest \
+  GSLMatrixUnitTest \
+  GSLVectorUnitTest \
+  InfoUnitTest \
+  LinearSystemOfEquationsUnitTest \
+  ListOfBondsUnitTest \
+  LogUnitTest \
+  MemoryUsageObserverUnitTest \
+  MemoryAllocatorUnitTest \
+  StackClassUnitTest \
+  TesselationUnitTest \
+  Tesselation_BoundaryTriangleUnitTest \
+  Tesselation_InOutsideUnitTest \
+  VectorUnitTest
+    
+  
+check_PROGRAMS = $(TESTS) ${MENUTESTS}
+noinst_PROGRAMS = $(TESTS) ${MENUTESTS}
 
 ActOnAllUnitTest_SOURCES = ../test/ActOnAllTest.hpp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp
-ActOnAllUnitTest_LDADD = ../libmolecuilder.a
+ActOnAllUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 AnalysisBondsUnitTests_SOURCES = analysisbondsunittest.cpp analysisbondsunittest.hpp
-AnalysisBondsUnitTests_LDADD = ../libmolecuilder.a
+AnalysisBondsUnitTests_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 AnalysisCorrelationToPointUnitTest_SOURCES = analysis_correlation.hpp AnalysisCorrelationToPointUnitTest.cpp AnalysisCorrelationToPointUnitTest.hpp
-AnalysisCorrelationToPointUnitTest_LDADD = ../libmolecuilder.a
+AnalysisCorrelationToPointUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 AnalysisCorrelationToSurfaceUnitTest_SOURCES = analysis_correlation.hpp AnalysisCorrelationToSurfaceUnitTest.cpp AnalysisCorrelationToSurfaceUnitTest.hpp
-AnalysisCorrelationToSurfaceUnitTest_LDADD = ../libmolecuilder.a
+AnalysisCorrelationToSurfaceUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 AnalysisPairCorrelationUnitTest_SOURCES = analysis_correlation.hpp AnalysisPairCorrelationUnitTest.cpp AnalysisPairCorrelationUnitTest.hpp
-AnalysisPairCorrelationUnitTest_LDADD = ../libmolecuilder.a
+AnalysisPairCorrelationUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 BondGraphUnitTest_SOURCES = bondgraphunittest.cpp bondgraphunittest.hpp
-BondGraphUnitTest_LDADD = ../libmolecuilder.a
+BondGraphUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
+
+GSLMatrixSymmetricUnitTest_SOURCES = gslmatrixsymmetricunittest.cpp gslmatrixsymmetricunittest.hpp
+GSLMatrixSymmetricUnitTest_LDADD = ../libgslwrapper.a
+
+GSLMatrixUnitTest_SOURCES = gslmatrixunittest.cpp gslmatrixunittest.hpp
+GSLMatrixUnitTest_LDADD = ../libgslwrapper.a
+
+GSLVectorUnitTest_SOURCES = gslvectorunittest.cpp gslvectorunittest.hpp
+GSLVectorUnitTest_LDADD = ../libgslwrapper.a
 
 InfoUnitTest_SOURCES = infounittest.cpp infounittest.hpp
-InfoUnitTest_LDADD = ../libmolecuilder.a
+InfoUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
+
+LinearSystemOfEquationsUnitTest_SOURCES = linearsystemofequationsunittest.cpp linearsystemofequationsunittest.hpp
+LinearSystemOfEquationsUnitTest_LDADD = ../libgslwrapper.a ../libmolecuilder.a
 
 ListOfBondsUnitTest_SOURCES = listofbondsunittest.cpp listofbondsunittest.hpp
-ListOfBondsUnitTest_LDADD = ../libmolecuilder.a
+ListOfBondsUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 LogUnitTest_SOURCES = logunittest.cpp logunittest.hpp 
-LogUnitTest_LDADD = ../libmolecuilder.a
+LogUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 MemoryAllocatorUnitTest_SOURCES = memoryallocatorunittest.cpp memoryallocatorunittest.hpp 
-MemoryAllocatorUnitTest_LDADD = ../libmolecuilder.a
+MemoryAllocatorUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 MemoryUsageObserverUnitTest_SOURCES = memoryusageobserverunittest.cpp memoryusageobserverunittest.hpp 
-MemoryUsageObserverUnitTest_LDADD = ../libmolecuilder.a
+MemoryUsageObserverUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 StackClassUnitTest_SOURCES = stackclassunittest.cpp stackclassunittest.hpp
-StackClassUnitTest_LDADD = ../libmolecuilder.a
+StackClassUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
+
+TesselationUnitTest_SOURCES = tesselationunittest.cpp tesselationunittest.hpp
+TesselationUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
+
+Tesselation_BoundaryTriangleUnitTest_SOURCES = tesselation_boundarytriangleunittest.cpp tesselation_boundarytriangleunittest.hpp
+Tesselation_BoundaryTriangleUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
+
+Tesselation_InOutsideUnitTest_SOURCES = tesselation_insideoutsideunittest.cpp tesselation_insideoutsideunittest.hpp
+Tesselation_InOutsideUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 VectorUnitTest_SOURCES = vectorunittest.cpp vectorunittest.hpp 
-VectorUnitTest_LDADD = ../libmolecuilder.a
+VectorUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 ActionSequenceTest_SOURCES = ActionSequenceTest.cpp ActionSequenceTest.hpp

src/unittests/analysisbondsunittest.cpp

@@ -14 +14 @@
 #include <iostream>
 #include <stdio.h>
+#include <cstring>
 
 #include "analysis_bonds.hpp"

src/unittests/bondgraphunittest.cpp

@@ -14 +14 @@
 #include <iostream>
 #include <stdio.h>
+#include <cstring>
 
 #include "atom.hpp"

src/unittests/listofbondsunittest.cpp

@@ -11 +11 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
 
 #include "listofbondsunittest.hpp"

src/unittests/tesselationunittest.cpp

@@ -12 +12 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
 
 #include "defs.hpp"
@@ -30 +32 @@
   class TesselPoint *Walker;
   Walker = new TesselPoint;
-  Walker->node = new Vector(1., 0., 0.);
-  Walker->Name = new char[3];
+  Walker->node = new Vector(1., 0., -1.);
+  Walker->Name = Malloc<char>(3, "TesselationTest::setUp");
   strcpy(Walker->Name, "1");
   Walker->nr = 1;
   Corners.push_back(Walker);
   Walker = new TesselPoint;
-  Walker->node = new Vector(-1., 1., 0.);
-  Walker->Name = new char[3];
+  Walker->node = new Vector(-1., 1., -1.);
+  Walker->Name = Malloc<char>(3, "TesselationTest::setUp");
   strcpy(Walker->Name, "2");
   Walker->nr = 2;
   Corners.push_back(Walker);
   Walker = new TesselPoint;
-  Walker->node = new Vector(-1., -1., 0.);
-  Walker->Name = new char[3];
+  Walker->node = new Vector(-1., -1., -1.);
+  Walker->Name = Malloc<char>(3, "TesselationTest::setUp");
   strcpy(Walker->Name, "3");
   Walker->nr = 3;
@@ -49 +51 @@
   Walker = new TesselPoint;
   Walker->node = new Vector(-1., 0., 1.);
-  Walker->Name = new char[3];
+  Walker->Name = Malloc<char>(3, "TesselationTest::setUp");
   strcpy(Walker->Name, "4");
   Walker->nr = 4;
@@ -59 +61 @@
   // create tesselation
   TesselStruct = new Tesselation;
-  TesselStruct->PointsOnBoundary.clear();
-  TesselStruct->LinesOnBoundary.clear();
-  TesselStruct->TrianglesOnBoundary.clear();
+  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->PointsOnBoundary.empty() );
+  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->LinesOnBoundary.empty() );
+  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->TrianglesOnBoundary.empty() );
   TesselStruct->FindStartingTriangle(SPHERERADIUS, LinkedList);
-  bool flag = false;
 
-  LineMap::iterator baseline = TesselStruct->LinesOnBoundary.begin();
-  while (baseline != TesselStruct->LinesOnBoundary.end()) {
-    if (baseline->second->triangles.size() == 1) {
-      flag = TesselStruct->FindNextSuitableTriangle(*(baseline->second), *(((baseline->second->triangles.begin()))->second), SPHERERADIUS, LinkedList); //the line is there, so there is a triangle, but only one.
+  CandidateForTesselation *baseline = NULL;
+  BoundaryTriangleSet *T = NULL;
+  bool OneLoopWithoutSuccessFlag = true;
+  bool TesselationFailFlag = false;
+  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
+    // 2a. fill all new OpenLines
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      baseline = Runner->second;
+      if (baseline->pointlist.empty()) {
+        T = (((baseline->BaseLine->triangles.begin()))->second);
+        TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *T, SPHERERADIUS, LinkedList); //the line is there, so there is a triangle, but only one.
+      }
     }
-    baseline++;
-    if ((baseline == TesselStruct->LinesOnBoundary.end()) && (flag)) {
-      baseline = TesselStruct->LinesOnBoundary.begin();   // restart if we reach end due to newly inserted lines
-      flag = false;
+
+    // 2b. search for smallest ShortestAngle among all candidates
+    double ShortestAngle = 4.*M_PI;
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      if (Runner->second->ShortestAngle < ShortestAngle) {
+        baseline = Runner->second;
+        ShortestAngle = baseline->ShortestAngle;
+      }
+    }
+    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
+      OneLoopWithoutSuccessFlag = false;
+    else {
+      TesselStruct->AddCandidateTriangle(*baseline);
     }
   }
@@ -84 +102 @@
   delete(TesselStruct);
   for (LinkedNodes::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++) {
-    delete[]((*Runner)->Name);
     delete((*Runner)->node);
     delete(*Runner);
   }
   Corners.clear();
-};
-
-/** UnitTest for Tesselation::IsInnerPoint()
- */
-void TesselationTest::IsInnerPointTest()
-{
-  // true inside points
-  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->IsInnerPoint(Vector(0.,0.,0.), LinkedList) );
-  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->IsInnerPoint(Vector(0.5,0.,0.), LinkedList) );
-  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->IsInnerPoint(Vector(0.,0.5,0.), LinkedList) );
-  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->IsInnerPoint(Vector(0.,0.,0.5), LinkedList) );
-
-  // corners
-  for (LinkedNodes::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
-    CPPUNIT_ASSERT_EQUAL( true, TesselStruct->IsInnerPoint((*Runner), LinkedList) );
-
-  // true outside points
-  CPPUNIT_ASSERT_EQUAL( false, TesselStruct->IsInnerPoint(Vector(0.,5.,0.), LinkedList) );
-  CPPUNIT_ASSERT_EQUAL( false, TesselStruct->IsInnerPoint(Vector(0.,0.,5.), LinkedList) );
-  CPPUNIT_ASSERT_EQUAL( false, TesselStruct->IsInnerPoint(Vector(1.,1.,1.), LinkedList) );
-
-  // tricky point, there are three equally close triangles
-  CPPUNIT_ASSERT_EQUAL( false, TesselStruct->IsInnerPoint(Vector(5.,0.,0.), LinkedList) );
-
+  MemoryUsageObserver::purgeInstance();
+  logger::purgeInstance();
+  errorLogger::purgeInstance();
 };
 

src/unittests/tesselationunittest.hpp

@@ -21 +21 @@
 {
     CPPUNIT_TEST_SUITE( TesselationTest) ;
-    CPPUNIT_TEST ( IsInnerPointTest );
     CPPUNIT_TEST ( GetAllTrianglesTest );
     CPPUNIT_TEST ( ContainmentTest );
@@ -29 +28 @@
       void setUp();
       void tearDown();
-      void IsInnerPointTest();
       void GetAllTrianglesTest();
       void ContainmentTest();