Changeset 9879f6 for src/unittests/listofbondsunittest.cpp

Timestamp:

Mar 5, 2010, 10:16:47 AM (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, 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:

d3347e

Parents:

e87acf

git-author:

Frederik Heber <heber@…> (03/05/10 10:08:44)

git-committer:

Frederik Heber <heber@…> (03/05/10 10:16:47)

Message:

Huge Refactoring due to class molecule now being an STL container.

• molecule::start and molecule::end were dropped. Hence, the usual construct Walker = start while (Walker->next != end) {

Walker = walker->next
...

}
was changed to
for (molecule::iterator iter = begin(); iter != end(); ++iter) {

...

}
and (*iter) used instead of Walker.

• Two build errors remain (beside some more in folder Actions, Patterns and unittest) in molecule_pointcloud.cpp and molecule.cpp
• lists.cpp was deleted as specialization of atom* was not needed anymore
• link, unlink, add, remove, removewithoutcheck all are not needed for atoms anymore, just for bonds (where first, last entries remain in molecule)
• CreateFatherLookupTable() was put back into class molecule.
• molecule::InternalPointer is now an iterator
• class PointCloud: GoToPrevious() and GetTerminalPoint() were dropped as not needed.
• some new STL functions in class molecule: size(), empty(), erase(), find() and insert()

File:

• src/unittests/listofbondsunittest.cpp (modified) (7 diffs)

src/unittests/listofbondsunittest.cpp

@@ -90 +90 @@
 };
 
+/** Tests whether setup worked correctly.
+ *
+ */
+void ListOfBondsTest::SetupTest()
+{
+  CPPUNIT_ASSERT_EQUAL( false, TestMolecule->empty() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, TestMolecule->size() );
+};
+
 /** Unit Test of molecule::AddBond()
  *
@@ -96 +105 @@
 {
   bond *Binder = NULL;
-  atom *atom1 = TestMolecule->start->next;
-  atom *atom2 = atom1->next;
+  molecule::iterator iter = TestMolecule->begin();
+  atom *atom1 = *iter;
+  iter++;
+  atom *atom2 = *iter;
   CPPUNIT_ASSERT( atom1 != NULL );
   CPPUNIT_ASSERT( atom2 != NULL );
@@ -124 +135 @@
 {
   bond *Binder = NULL;
-  atom *atom1 = TestMolecule->start->next;
-  atom *atom2 = atom1->next;
+  molecule::iterator iter = TestMolecule->begin();
+  atom *atom1 = *iter;
+  iter++;
+  atom *atom2 = *iter;
   CPPUNIT_ASSERT( atom1 != NULL );
   CPPUNIT_ASSERT( atom2 != NULL );
@@ -150 +163 @@
 {
   bond *Binder = NULL;
-  atom *atom1 = TestMolecule->start->next;
-  atom *atom2 = atom1->next;
-  atom *atom3 = atom2->next;
+  molecule::iterator iter = TestMolecule->begin();
+  atom *atom1 = *iter;
+  iter++;
+  atom *atom2 = *iter;
+  iter++;
+  atom *atom3 = *iter;
   CPPUNIT_ASSERT( atom1 != NULL );
   CPPUNIT_ASSERT( atom2 != NULL );
@@ -189 +205 @@
 {
   bond *Binder = NULL;
-  atom *atom1 = TestMolecule->start->next;
-  atom *atom2 = atom1->next;
+  molecule::iterator iter = TestMolecule->begin();
+  atom *atom1 = *iter;
+  iter++;
+  atom *atom2 = *iter;
   CPPUNIT_ASSERT( atom1 != NULL );
   CPPUNIT_ASSERT( atom2 != NULL );
@@ -215 +233 @@
 {
   bond *Binder = NULL;
-  atom *atom1 = TestMolecule->start->next;
-  atom *atom2 = atom1->next;
+  molecule::iterator iter = TestMolecule->begin();
+  atom *atom1 = *iter;
+  iter++;
+  atom *atom2 = *iter;
   CPPUNIT_ASSERT( atom1 != NULL );
   CPPUNIT_ASSERT( atom2 != NULL );
@@ -240 +260 @@
 {
   bond *Binder = NULL;
-  atom *atom1 = TestMolecule->start->next;
-  atom *atom2 = atom1->next;
+  molecule::iterator iter = TestMolecule->begin();
+  atom *atom1 = *iter;
+  iter++;
+  atom *atom2 = *iter;
   CPPUNIT_ASSERT( atom1 != NULL );
   CPPUNIT_ASSERT( atom2 != NULL );