source: src/unittests/periodentafelTest.cpp@ 88b400

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 88b400 was 4eb4fe, checked in by Frederik Heber <heber@…>, 15 years ago

"-e <db path>" not necessary anymore.

Removed necessity of specifying path to databases (this was one check of molecuilder/test/testsuite.at which cannot be fulfilled anymore with boost::program_options)
For this to work a great number of small changes have been necessary:

class periodentafel:

  • all .db files merged into const char * arrays in elements_db.cpp
  • periodentafel rewritten:
  • FindElement(), AskElement() and EnterElement return element * const instead of const element * (i.e. the contents of the pointer is const (the element) not the pointer itself which is very vexatious (i.e. FindElement() yields const element * which can subsequently not be used for RemoveElement(), ...)
  • parsedElems is not needed anymore. Instead we operate on map elements directly
  • new unittest periodentafelTest which is made friend of periodentafel to be able to access private loading functions directly

A number of unit tests had to be changed (all that create elements during setUp() which is now unnecessary)

Some of the analysis_bonds function's signatures were changed in the process:

Finally, the respective tests are removed from molecuilder/tests/testsuite.at.
  • Property mode set to 100644
File size: 2.7 KB
RevLine 
[4eb4fe]1/*
2 * periodentafelTest.cpp
3 *
4 * Created on: May 18, 2010
5 * Author: heber
6 */
7
8using namespace std;
9
10#include <cppunit/CompilerOutputter.h>
11#include <cppunit/extensions/TestFactoryRegistry.h>
12#include <cppunit/ui/text/TestRunner.h>
13
14#include "Helpers/Assert.hpp"
15
16#include "World.hpp"
17#include "periodentafelTest.hpp"
18#include "element.hpp"
19#include "elements_db.hpp"
20#include "periodentafel.hpp"
21
22#ifdef HAVE_TESTRUNNER
23#include "UnitTestMain.hpp"
24#endif /*HAVE_TESTRUNNER*/
25
26/********************************************** Test classes **************************************/
27
28// Registers the fixture into the 'registry'
29CPPUNIT_TEST_SUITE_REGISTRATION( periodentafelTest );
30
31
32void periodentafelTest::setUp()
33{
34 // make sure world is present
35 tafel = World::getInstance().getPeriode();
36 CPPUNIT_ASSERT(tafel != NULL && "could not obtain periodentafel");
37};
38
39
40void periodentafelTest::tearDown()
41{
42 World::purgeInstance();
43};
44
45/** UnitTest for AddRemoveTest().
46 */
47void periodentafelTest::AddRemoveTest()
48{
49 // copy the element
50 const element * ElementPtr = tafel->FindElement(3);
51 CPPUNIT_ASSERT( ElementPtr != NULL && "could not find element lithium");
52 element *Elemental = new element(*ElementPtr);
53 // remove element
54 tafel->RemoveElement((element * const)ElementPtr);
55 ElementPtr = tafel->FindElement(3);
56 CPPUNIT_ASSERT_EQUAL( (const element *)NULL, ElementPtr );
57 // add element again
58 tafel->AddElement((element * const)Elemental);
59 ElementPtr = tafel->FindElement(3);
60 CPPUNIT_ASSERT( ElementPtr != NULL && "could not find re-added element lithium");
61};
62
63/** UnitTest for LoadStoreTest().
64 * TODO: periodentafelTest::LoadStoreTest() not implemented yet
65 */
66void periodentafelTest::LoadStoreTest()
67{
68 // reload all databases
69 CPPUNIT_ASSERT(tafel->LoadElementsDatabase(new stringstream(elementsDB,ios_base::in)) && "General element initialization failed");
70 CPPUNIT_ASSERT(tafel->LoadValenceDatabase(new stringstream(valenceDB,ios_base::in)) && "Valence entry of element initialization failed");
71 CPPUNIT_ASSERT(tafel->LoadOrbitalsDatabase(new stringstream(orbitalsDB,ios_base::in)) && "Orbitals entry of element initialization failed");
72 CPPUNIT_ASSERT(tafel->LoadHBondAngleDatabase(new stringstream(HbondangleDB,ios_base::in)) && "HBond angle entry of element initialization failed");
73 CPPUNIT_ASSERT(tafel->LoadHBondLengthsDatabase(new stringstream(HbonddistanceDB,ios_base::in)) && "HBond distance entry of element initialization failed");
74 // check presence of elements
75 atomicNumber_t Z = 1;
76 for(periodentafel::const_iterator ElementRunner = tafel->begin(); ElementRunner != tafel->end(); ++ElementRunner)
77 CPPUNIT_ASSERT( (ElementRunner->second->getNumber() == Z++) && "element is missing in sequence");
78};
Note: See TracBrowser for help on using the repository browser.