source: src/unittests/bondgraphunittest.hpp@ 9879f6

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
Last change on this file since 9879f6 was 9879f6, checked in by Frederik Heber <heber@…>, 15 years ago

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()
  • Property mode set to 100644
File size: 941 bytes
Line 
1/*
2 * bondgraphunittest.hpp
3 *
4 * Created on: Oct 29, 2009
5 * Author: heber
6 */
7
8#ifndef BONDGRAPHUNITTEST_HPP_
9#define BONDGRAPHUNITTEST_HPP_
10
11#include <cppunit/extensions/HelperMacros.h>
12
13
14class BondGraph;
15class element;
16class molecule;
17class periodentafel;
18
19/********************************************** Test classes **************************************/
20
21class BondGraphTest : public CppUnit::TestFixture
22{
23 CPPUNIT_TEST_SUITE( BondGraphTest) ;
24 CPPUNIT_TEST ( SetupTest );
25 CPPUNIT_TEST ( LoadTableTest );
26 CPPUNIT_TEST ( ConstructGraphTest );
27 CPPUNIT_TEST_SUITE_END();
28
29public:
30 void setUp();
31 void tearDown();
32 void SetupTest();
33 void LoadTableTest();
34 void ConstructGraphTest();
35
36private:
37
38 molecule *TestMolecule;
39 element *hydrogen;
40 element *carbon;
41 periodentafel *tafel;
42
43 BondGraph *BG;
44 string *filename;
45};
46
47#endif /* BONDGRAPHUNITTEST_HPP_ */
Note: See TracBrowser for help on using the repository browser.