source: src/unittests/ParserUnitTest.cpp@ ab4b55

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

  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * ParserUnitTest.cpp
3 *
4 * Created on: Mar 3, 2010
5 * Author: metzler
6 */
7
8#include "ParserUnitTest.hpp"
9
10#include <cppunit/CompilerOutputter.h>
11#include <cppunit/extensions/TestFactoryRegistry.h>
12#include <cppunit/ui/text/TestRunner.h>
13
14#include "Parser/XyzParser.hpp"
15#include "World.hpp"
16#include "element.hpp"
17#include "periodentafel.hpp"
18
19#ifdef HAVE_TESTRUNNER
20#include "UnitTestMain.hpp"
21#endif /*HAVE_TESTRUNNER*/
22
23using namespace std;
24
25// Registers the fixture into the 'registry'
26CPPUNIT_TEST_SUITE_REGISTRATION( ParserUnitTest );
27
28
29void ParserUnitTest::setUp() {
30 element* oxygen = new element();
31 oxygen->symbol[0] = 'O';
32 oxygen->Z = 8;
33 World::get()->getPeriode()->AddElement(oxygen);
34
35 element* hydrogen = new element();
36 hydrogen->symbol[0] = 'H';
37 hydrogen->Z = 1;
38 World::get()->getPeriode()->AddElement(hydrogen);
39}
40
41void ParserUnitTest::tearDown() {
42}
43
44/************************************ tests ***********************************/
45
46void ParserUnitTest::rewriteAnXyzTest() {
47 XyzParser* testParser = new XyzParser();
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";
49 stringstream input;
50 input << waterXyz;
51 testParser->load(&input);
52
53 CPPUNIT_ASSERT_EQUAL(3, World::get()->numAtoms());
54
55 string newWaterXyz = "";
56 stringstream output;
57 testParser->save(&output);
58 newWaterXyz = output.str();
59
60 CPPUNIT_ASSERT(waterXyz == newWaterXyz);
61}
62
Note: See TracBrowser for help on using the repository browser.