Changeset 4415da for src/unittests/ParserUnitTest.cpp

Timestamp:

Apr 1, 2010, 12:16:29 PM (15 years ago)

Author:

Saskia Metzler <metzler@…>

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:

b8d4a3

Parents:

9131f3 (diff), f9352d (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 Till's structure refactoring

Merge commit 'till/StructureRefactoring' into StateAndFormatParser

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/unittests/Makefile.am

File:

• src/unittests/ParserUnitTest.cpp (modified) (3 diffs)

src/unittests/ParserUnitTest.cpp

@@ -32 +32 @@
   oxygen->symbol[0] = 'O';
   oxygen->Z = 8;
-  World::get()->getPeriode()->AddElement(oxygen);
+  World::getInstance().getPeriode()->AddElement(oxygen);
 
   element* hydrogen = new element();
   hydrogen->symbol[0] = 'H';
   hydrogen->Z = 1;
-  World::get()->getPeriode()->AddElement(hydrogen);
+  World::getInstance().getPeriode()->AddElement(hydrogen);
 }
 
@@ -53 +53 @@
   testParser->load(&input);
 
-  CPPUNIT_ASSERT_EQUAL(3, World::get()->numAtoms());
+  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
 
   string newWaterXyz = "";
@@ -66 +66 @@
   cout << "Testing the tremolo parser." << endl;
   TremoloParser* testParser = new TremoloParser();
+  stringstream input;
+
+  // Atomdata beginning with "# ATOMDATA"
   string waterTremolo = "#\n# ATOMDATA Id name Type x=3\n\n\n";
-  stringstream input;
   input << waterTremolo;
   testParser->load(&input);
+  input.clear();
+
+  // Atomdata beginning with "#ATOMDATA"
   waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 H hydrogen 3.0 4.5 0.1\n\n";
-  input.clear();
   input << waterTremolo;
   testParser->load(&input);
+  input.clear();
+
+  // One simple data line
+  waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 H hydrogen 3.0 4.5 0.1\n\n";
+  input << waterTremolo;
+  testParser->load(&input);
+  input.clear();
+
+  // Invalid key in Atomdata line
+  waterTremolo = "#\n#ATOMDATA Id name foo Type x=3\n\n\n";
+  input << waterTremolo;
+  testParser->load(&input);
+  input.clear();
+
   cout << "testing the tremolo parser is done" << endl;
 }