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 ab4b55 was ab4b55, checked in by Saskia Metzler <metzler@…>, 15 years ago |
the XYZ parser
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100644
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File size:
1.5 KB
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1 | /*
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2 | * ParserUnitTest.cpp
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3 | *
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4 | * Created on: Mar 3, 2010
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5 | * Author: metzler
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6 | */
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7 |
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8 | #include "ParserUnitTest.hpp"
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9 |
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10 | #include <cppunit/CompilerOutputter.h>
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11 | #include <cppunit/extensions/TestFactoryRegistry.h>
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12 | #include <cppunit/ui/text/TestRunner.h>
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13 |
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14 | #include "Parser/XyzParser.hpp"
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15 | #include "World.hpp"
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16 | #include "element.hpp"
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17 | #include "periodentafel.hpp"
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18 |
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19 | #ifdef HAVE_TESTRUNNER
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20 | #include "UnitTestMain.hpp"
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21 | #endif /*HAVE_TESTRUNNER*/
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22 |
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23 | using namespace std;
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24 |
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25 | // Registers the fixture into the 'registry'
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26 | CPPUNIT_TEST_SUITE_REGISTRATION( ParserUnitTest );
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27 |
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28 |
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29 | void ParserUnitTest::setUp() {
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30 | element* oxygen = new element();
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31 | oxygen->symbol[0] = 'O';
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32 | oxygen->Z = 8;
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33 | World::get()->getPeriode()->AddElement(oxygen);
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34 |
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35 | element* hydrogen = new element();
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36 | hydrogen->symbol[0] = 'H';
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37 | hydrogen->Z = 1;
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38 | World::get()->getPeriode()->AddElement(hydrogen);
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39 | }
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40 |
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41 | void ParserUnitTest::tearDown() {
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42 | }
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43 |
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44 | /************************************ tests ***********************************/
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45 |
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46 | void ParserUnitTest::rewriteAnXyzTest() {
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47 | XyzParser* testParser = new XyzParser();
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48 | string waterXyz = "3\nH2O: water molecule\nO\t0.000000\t0.000000\t0.000000\nH\t0.758602\t0.000000\t0.504284\nH\t0.758602\t0.000000\t-0.504284\n";
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49 | stringstream input;
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50 | input << waterXyz;
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51 | testParser->load(&input);
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52 |
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53 | CPPUNIT_ASSERT_EQUAL(3, World::get()->numAtoms());
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54 |
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55 | string newWaterXyz = "";
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56 | stringstream output;
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57 | testParser->save(&output);
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58 | newWaterXyz = output.str();
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59 |
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60 | CPPUNIT_ASSERT(waterXyz == newWaterXyz);
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61 | }
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62 |
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