Changeset 257c77 for src/unittests/bondgraphunittest.cpp

Timestamp:

Jun 17, 2010, 2:55:56 PM (16 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

b47bfc

Parents:

992fd7 (diff), 5f5a7b (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 'stable' into QT4Refactoring

Conflicts:

molecuilder/src/Actions/TesselationAction/ConvexEnvelopeAction.hpp
molecuilder/src/Helpers/MemDebug.hpp
molecuilder/src/Makefile.am
molecuilder/src/UIElements/Dialog.cpp
molecuilder/src/UIElements/MainWindow.cpp
molecuilder/src/UIElements/TextUI/TextUIFactory.cpp
molecuilder/src/builder.cpp

File:

• src/unittests/bondgraphunittest.cpp (modified) (10 diffs)

src/unittests/bondgraphunittest.cpp

@@ -15 +15 @@
 #include <stdio.h>
 #include <cstring>
+
+#include "Helpers/Assert.hpp"
 
 #include "World.hpp"
@@ -41 +43 @@
   atom *Walker = NULL;
 
-  // init private all pointers to zero
-  TestMolecule = NULL;
-  hydrogen = NULL;
-  tafel = NULL;
-
   // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  hydrogen->CovalentRadius = 0.23;
-  hydrogen->VanDerWaalsRadius = 1.09;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-  carbon = new element;
-  carbon->Z = 2;
-  carbon->CovalentRadius = 0.68;
-  carbon->VanDerWaalsRadius = 1.7;
-  strcpy(carbon->name, "carbon");
-  strcpy(carbon->symbol, "C");
-
-
-  // construct periodentafel
-  tafel = World::getInstance().getPeriode();
-  tafel->AddElement(hydrogen);
-  tafel->AddElement(carbon);
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  carbon = World::getInstance().getPeriode()->FindElement(6);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
 
   // construct molecule (tetraeder of hydrogens)
   TestMolecule = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = carbon;
   *Walker->node = Vector(1., 0., 1. );
@@ -74 +59 @@
 
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = carbon;
   *Walker->node = Vector(0., 1., 1. );
@@ -79 +65 @@
 
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = carbon;
   *Walker->node = Vector(1., 1., 0. );
@@ -84 +71 @@
 
   Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = carbon;
   *Walker->node = Vector(0., 0., 0. );
@@ -89 +77 @@
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
 
   // create a small file with table
   dummyname = new string("dummy.dat");
+  CPPUNIT_ASSERT(dummyname != NULL && "could not create string");
   filename = new string("test.dat");
+  CPPUNIT_ASSERT(filename != NULL && "could not create string");
   ofstream test(filename->c_str());
-  test << ".\tH\tC\n";
-  test << "H\t1.\t1.2\n";
-  test << "C\t1.2\t1.5\n";
+  test << ".\tH\tHe\tLi\tBe\tB\tC\n";
+  test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
+  test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
   test.close();
   BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
 };
 
@@ -116 +111 @@
   // are all cleaned when the world is destroyed
   World::purgeInstance();
-  MemoryUsageObserver::purgeInstance();
   logger::purgeInstance();
+};
+
+/** Tests whether setup worked.
+ */
+void BondGraphTest::SetupTest()
+{
+  CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty());
+  CPPUNIT_ASSERT_EQUAL ((size_t)4, TestMolecule->size());
 };
 
@@ -126 +128 @@
   CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
   CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
-  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,1) );
-  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(1,1) );
+  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
+  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
 };
 
@@ -134 +136 @@
 void BondGraphTest::ConstructGraphFromTableTest()
 {
-  atom *Walker = TestMolecule->start->next;
-  atom *Runner = TestMolecule->end->previous;
-  CPPUNIT_ASSERT( TestMolecule->end != Walker );
+  molecule::iterator Walker = TestMolecule->begin();
+  molecule::iterator Runner = TestMolecule->begin();
+  Runner++;
   CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
   CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
-  CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
+  CPPUNIT_ASSERT_EQUAL( true , (*Walker)->IsBondedTo((*Runner)) );
 };
 
@@ -146 +148 @@
 void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
 {
-  atom *Walker = TestMolecule->start->next;
-  atom *Runner = TestMolecule->end->previous;
-  CPPUNIT_ASSERT( TestMolecule->end != Walker );
+
+  //atom *Walker = TestMolecule->start->next;
+  //atom *Runner = TestMolecule->end->previous;
+  //CPPUNIT_ASSERT( TestMolecule->end != Walker );
   CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(*dummyname) );
   CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
-  CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
+
+  // this cannot be assured using dynamic IDs
+  //CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
 };