Ignore:
Timestamp:
Oct 20, 2011, 10:42:16 PM (14 years ago)
Author:
Frederik Heber <heber@…>
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:
f94953
Parents:
fa9d1d (diff), 752bb4 (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.
git-author:
Frederik Heber <heber@…> (10/20/11 22:40:59)
git-committer:
Frederik Heber <heber@…> (10/20/11 22:42:16)
Message:

Merge branch 'Adding_Psi3Parser' into stable

Conflicts:

src/Parser/FormatParser.hpp
src/Parser/unittests/ParserTremoloUnitTest.cpp

Issues:

  • Element and periodentafel have been moved to folder src/Element.
Location:
src/Parser/unittests
Files:
2 added
11 edited

Legend:

Unmodified
Added
Removed

  • src/Parser/unittests/Makefile.am

    rfa9d1d r360c8b  
    22# Also indentation by a single tab
    33
     4include ../../src/Parser/Parameters/unittests/Makefile.am
    45
    56PARSERTESTSSOURCES = \
    … …  
    78        ../Parser/unittests/ParserPcpUnitTest.cpp \
    89        ../Parser/unittests/ParserPdbUnitTest.cpp \
     10        ../Parser/unittests/ParserPsi3UnitTest.cpp \
    911        ../Parser/unittests/ParserTremoloUnitTest.cpp \
    1012        ../Parser/unittests/ParserXyzUnitTest.cpp
    … …  
    1416        ../Parser/unittests/ParserPcpUnitTest.hpp \
    1517        ../Parser/unittests/ParserPdbUnitTest.hpp \
     18        ../Parser/unittests/ParserPsi3UnitTest.hpp \
    1619        ../Parser/unittests/ParserTremoloUnitTest.hpp \
    1720        ../Parser/unittests/ParserXyzUnitTest.hpp
    … …  
    2124  ParserPcpUnitTest \
    2225  ParserPdbUnitTest \
     26  ParserPsi3UnitTest \
    2327  ParserTremoloUnitTest \
    2428  ParserXyzUnitTest
    … …  
    3337        ${CodePatterns_LIBS}
    3438#       $(BOOST_LIB)
    35 
    3639
    3740
    … …  
    5154ParserPdbUnitTest_LDADD = ${PARSERLIBS}
    5255
     56ParserPsi3UnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
     57        ../Parser/unittests/ParserPsi3UnitTest.cpp \
     58        ../Parser/unittests/ParserPsi3UnitTest.hpp
     59ParserPsi3UnitTest_LDADD = ${PARSERLIBS}
     60
    5361ParserTremoloUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
    5462        ../Parser/unittests/ParserTremoloUnitTest.cpp \

  • src/Parser/unittests/ParserMpqcUnitTest.cpp

    rfa9d1d r360c8b  
    3232#include "Descriptors/AtomTypeDescriptor.hpp"
    3333#include "CodePatterns/Assert.hpp"
     34#include "Parser/ChangeTracker.hpp"
     35#include "Parser/MpqcParser.hpp"
    3436
    3537#ifdef HAVE_TESTRUNNER
    … …  
    156158)\n"; // basically tested with mpqc 3.0.0-alpha (no parse errors but did not calculate due to missing code)
    157159
    158 void ParserMpqcUnitTest::setUp() {
    159   mpqc = new MpqcParser();
     160void ParserMpqcUnitTest::setUp()
     161{
     162  // failing asserts should be thrown
     163  ASSERT_DO(Assert::Throw);
     164
     165  parser = new FormatParser<mpqc>();
    160166
    161167  World::getInstance();
    … …  
    168174}
    169175
    170 void ParserMpqcUnitTest::tearDown() {
    171   delete mpqc;
     176void ParserMpqcUnitTest::tearDown()
     177{
     178  delete parser;
    172179  ChangeTracker::purgeInstance();
    173180  World::purgeInstance();
    … …  
    176183/************************************ tests ***********************************/
    177184
    178 void ParserMpqcUnitTest::ParameterTypeTest() {
    179   // check types in boost::any map
    180   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::hessianParam].type() == typeid(bool));
    181   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::hessianParam].type() != typeid(int));
    182   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
    183   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
    184   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::maxiterParam].type() == typeid(int));
    185   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::memoryParam].type() == typeid(int));
    186   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::stdapproxParam].type() == typeid(std::string));
    187   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::nfzcParam].type() == typeid(int));
    188   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::basisParam].type() == typeid(std::string));
    189   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::aux_basisParam].type() == typeid(std::string));
    190   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::integrationParam].type() == typeid(MpqcParser_Parameters::IntegralCints));
    191   CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::theoryParam].type() == typeid(MpqcParser_Parameters::MBPT2));
    192 }
    193 
    194185void ParserMpqcUnitTest::ParameterDefaultTest() {
    195186  // check default values
    196   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "no");
    197   CPPUNIT_ASSERT(!mpqc->getParams().getBool(MpqcParser_Parameters::hessianParam));
    198   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::savestateParam) == "no");
    199   CPPUNIT_ASSERT(!mpqc->getParams().getBool(MpqcParser_Parameters::savestateParam));
    200   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::do_gradientParam) == "yes");
    201   CPPUNIT_ASSERT(mpqc->getParams().getBool(MpqcParser_Parameters::do_gradientParam));
    202   CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 1000);
    203   CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::memoryParam) == 16000000);
    204   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::stdapproxParam) == "A'");
    205   CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::nfzcParam) == 1);
    206   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::basisParam) == "3-21G");
    207   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::aux_basisParam) == "aug-cc-pVDZ");
    208   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::integrationParam) == "IntegralCints");
    209   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
    210   CPPUNIT_ASSERT(mpqc->getParams().getTheory() == MpqcParser_Parameters::MBPT2);
    211   CPPUNIT_ASSERT(mpqc->getParams().getIntegration() == MpqcParser_Parameters::IntegralCints);
    212 
    213   // check that values are not removed
    214   CPPUNIT_ASSERT(!mpqc->getParams().params[MpqcParser_Parameters::theoryParam].empty());
    215 
    216   // check throw, for the moment aren't, are caught in getInt()
    217   CPPUNIT_ASSERT_THROW(mpqc->getParams().getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
    218   CPPUNIT_ASSERT_THROW(mpqc->getParams().getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
    219 
     187  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::hessianParam) == std::string("no"));
     188  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::savestateParam) == std::string("no"));
     189  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::do_gradientParam) == std::string("yes"));
     190  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::maxiterParam) == std::string("1000"));
     191  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::memoryParam) == std::string("16000000"));
     192  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::stdapproxParam) == std::string("A'"));
     193  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::nfzcParam) == std::string("1"));
     194  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::basisParam) == std::string("3-21G"));
     195  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::aux_basisParam) == std::string("aug-cc-pVDZ"));
     196  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::integrationParam) == std::string("IntegralCints"));
     197  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("MBPT2"));
    220198}
    221199
    222200void ParserMpqcUnitTest::ParameterCloneTest() {
    223   FormatParser_Parameters *clone = mpqc->getParams().clone();
    224   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
     201  FormatParser_Parameters *clone = parser->getParams().clone();
     202  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("MBPT2"));
    225203  std::stringstream setvalue("theory = CLHF");
    226   setvalue >> mpqc->getParams();
    227   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
    228   mpqc->getParams().makeClone(*clone);
    229   CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
     204  setvalue >> parser->getParams();
     205  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("CLHF"));
     206  parser->getParams().makeClone(*clone);
     207  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("MBPT2"));
    230208}
    231209
    … …  
    234212  {
    235213    std::stringstream setvalue("theory = CLHF");
    236     setvalue >> mpqc->getParams();
     214    setvalue >> parser->getParams();
    237215//    std::cout << "integration method is "
    238 //        << mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) << std::endl;
    239     CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
     216//        << parser->getParams().getString(MpqcParser_Parameters::theoryParam) << std::endl;
     217    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("CLHF"));
    240218  }
    241219  // test a bool
    242220  {
    243221    std::stringstream setvalue("Hessian = yes");
    244     setvalue >> mpqc->getParams();
     222    setvalue >> parser->getParams();
    245223//    std::cout << "Hessian is "
    246 //        << mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
    247     CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
     224//        << parser->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
     225    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::hessianParam) == std::string("yes"));
    248226  }
    249227  // test int
    250228  {
    251229    std::stringstream setvalue("maxiter = 500");
    252     setvalue >> mpqc->getParams();
     230    setvalue >> parser->getParams();
    253231//    std::cout << "maxiter is "
    254 //        << mpqc->getParams().getString(MpqcParser_Parameters::maxiterParam) << std::endl;
    255     CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 500);
     232//        << parser->getParams().getString(MpqcParser_Parameters::maxiterParam) << std::endl;
     233    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::maxiterParam) == std::string("500"));
    256234  }
    257235  // test whether unknown key fails
    … …  
    261239#ifndef NDEBUG
    262240    ASSERT_DO(Assert::Throw);
    263     CPPUNIT_ASSERT_THROW(setvalue >> mpqc->getParams(), Assert::AssertionFailure);
     241    CPPUNIT_ASSERT_THROW(setvalue >> parser->getParams(), Assert::AssertionFailure);
    264242#else
    265     setvalue >> mpqc->getParams();
     243    setvalue >> parser->getParams();
    266244#endif
    267245//    std::cout << "Hessian is still "
    268 //        << mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
    269     CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
     246//        << parser->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
     247    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::hessianParam) == std::string("yes"));
    270248  }
    271249}
    … …  
    273251void ParserMpqcUnitTest::readMpqcTest() {
    274252  stringstream input(waterMpqc_CLHF);
    275   mpqc->getParams().setTheory(MpqcParser_Parameters::CLHF);
    276   mpqc->load(&input);
     253  parser->getParams().setParameter(
     254      MpqcParser_Parameters::theoryParam,
     255      parser->getParams().getTheoryName(MpqcParser_Parameters::CLHF)
     256          );
     257  parser->load(&input);
    277258
    278259  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
    … …  
    301282    // compare both configs for CLHF
    302283    stringstream output;
    303     mpqc->getParams().setTheory(MpqcParser_Parameters::CLHF);
    304     mpqc->save(&output, atoms);
     284    parser->getParams().setParameter(
     285        MpqcParser_Parameters::theoryParam,
     286        parser->getParams().getTheoryName(MpqcParser_Parameters::CLHF)
     287            );
     288    parser->save(&output, atoms);
    305289    stringstream input(waterMpqc_CLHF);
     290    // check for non-empty streams
     291    input.peek();
     292    output.peek();
     293    CPPUNIT_ASSERT(input.good() && output.good());
     294    // check equality of streams per line (for debugging)
    306295    for (; std::getline(input, first) && std::getline(output, second); ) {
    307296      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
    … …  
    312301    // compare both configs for CLKS
    313302    stringstream output;
    314     mpqc->getParams().setTheory(MpqcParser_Parameters::CLKS);
    315     mpqc->save(&output, atoms);
     303    parser->getParams().setParameter(
     304        MpqcParser_Parameters::theoryParam,
     305        parser->getParams().getTheoryName(MpqcParser_Parameters::CLKS)
     306            );
     307    parser->save(&output, atoms);
    316308    stringstream input(waterMpqc_CLKS);
     309    // check for non-empty streams
     310    input.peek();
     311    output.peek();
     312    CPPUNIT_ASSERT(input.good() && output.good());
     313    // check equality of streams per line (for debugging)
    317314    for (; std::getline(input, first) && std::getline(output, second); ) {
    318315      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
    … …  
    323320    // compare both configs for MBPT2
    324321    stringstream output;
    325     mpqc->getParams().setTheory(MpqcParser_Parameters::MBPT2);
    326     mpqc->save(&output, atoms);
     322    parser->getParams().setParameter(
     323        MpqcParser_Parameters::theoryParam,
     324        parser->getParams().getTheoryName(MpqcParser_Parameters::MBPT2)
     325            );
     326    parser->save(&output, atoms);
    327327    stringstream input(waterMpqc_MBPT2);
     328    // check for non-empty streams
     329    input.peek();
     330    output.peek();
     331    CPPUNIT_ASSERT(input.good() && output.good());
     332    // check equality of streams per line (for debugging)
    328333    for (; std::getline(input, first) && std::getline(output, second); ) {
    329334      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;
    … …  
    334339    // compare both configs for MBPT2_R12
    335340    stringstream output;
    336     mpqc->getParams().setTheory(MpqcParser_Parameters::MBPT2_R12);
    337     mpqc->save(&output, atoms);
     341    parser->getParams().setParameter(
     342        MpqcParser_Parameters::theoryParam,
     343        parser->getParams().getTheoryName(MpqcParser_Parameters::MBPT2_R12)
     344            );
     345    parser->save(&output, atoms);
    338346    stringstream input(waterMpqc_MBPT2_R12);
     347    // check for non-empty streams
     348    input.peek();
     349    output.peek();
     350    CPPUNIT_ASSERT(input.good() && output.good());
     351    // check equality of streams per line (for debugging)
    339352    for (; std::getline(input, first) && std::getline(output, second); ) {
    340353      //std::cout << "Comparing '" << first << "' to '" << second << "'" << std::endl;

  • src/Parser/unittests/ParserMpqcUnitTest.hpp

    rfa9d1d r360c8b  
    2121{
    2222  CPPUNIT_TEST_SUITE( ParserMpqcUnitTest ) ;
    23   CPPUNIT_TEST ( ParameterTypeTest );
    2423  CPPUNIT_TEST ( ParameterDefaultTest );
    2524  CPPUNIT_TEST ( ParameterSetterTest );
    … …  
    3332  void tearDown();
    3433
    35   void ParameterTypeTest();
    3634  void ParameterDefaultTest();
    3735  void ParameterSetterTest();
    … …  
    4139
    4240private:
    43   MpqcParser *mpqc;
     41  FormatParser<mpqc> *parser;
    4442};
    4543

  • src/Parser/unittests/ParserPcpUnitTest.cpp

    rfa9d1d r360c8b  
    2424#include <cppunit/ui/text/TestRunner.h>
    2525
    26 #include "Parser/PcpParser.hpp"
    2726#include "World.hpp"
    2827#include "atom.hpp"
    … …  
    3130#include "CodePatterns/Log.hpp"
    3231#include "Descriptors/AtomTypeDescriptor.hpp"
     32#include "Parser/ChangeTracker.hpp"
     33#include "Parser/PcpParser.hpp"
    3334
    3435#ifdef HAVE_TESTRUNNER
    … …  
    119120  World::getInstance();
    120121
     122  parser = new FormatParser<pcp>();
     123
    121124  setVerbosity(2);
    122125
    … …  
    126129}
    127130
    128 void ParserPcpUnitTest::tearDown() {
     131void ParserPcpUnitTest::tearDown()
     132{
     133  delete parser;
    129134  ChangeTracker::purgeInstance();
    130135  World::purgeInstance();
    … …  
    135140void ParserPcpUnitTest::readwritePcpTest() {
    136141  stringstream input(waterPcp);
    137   PcpParser* testParser = new PcpParser();
    138   testParser->load(&input);
     142  parser->load(&input);
    139143  input.clear();
    140144
    … …  
    142146
    143147  // check that equality function is ok
    144   CPPUNIT_ASSERT(*testParser == *testParser);
     148  CPPUNIT_ASSERT(*parser == *parser);
    145149
    146150  stringstream output;
    147151  std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    148   testParser->save(&output, atoms);
     152  parser->save(&output, atoms);
    149153
    150154  input << output.str();
    151   PcpParser* testParser2 = new PcpParser();
    152   testParser2->load(&input);
     155  FormatParser<pcp>* parser2 = new FormatParser<pcp>();
     156  parser2->load(&input);
    153157
    154158  CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
    155159
    156   CPPUNIT_ASSERT(*testParser == *testParser2);
     160  CPPUNIT_ASSERT(*parser == *parser2);
     161
     162  delete parser2;
    157163}

  • src/Parser/unittests/ParserPcpUnitTest.hpp

    rfa9d1d r360c8b  
    1313#endif
    1414
     15#include "Parser/PcpParser.hpp"
    1516
    1617#include <cppunit/extensions/HelperMacros.h>
    … …  
    2829
    2930  void readwritePcpTest();
     31
     32private:
     33  FormatParser<pcp> *parser;
    3034};
    3135

  • src/Parser/unittests/ParserPdbUnitTest.cpp

    rfa9d1d r360c8b  
    2424#include <cppunit/ui/text/TestRunner.h>
    2525
    26 #include "Parser/PdbParser.hpp"
    2726#include "World.hpp"
    2827#include "atom.hpp"
    … …  
    3130#include "CodePatterns/Log.hpp"
    3231#include "Descriptors/AtomTypeDescriptor.hpp"
     32#include "Parser/ChangeTracker.hpp"
     33#include "Parser/PdbParser.hpp"
    3334
    3435#ifdef HAVE_TESTRUNNER
    … …  
    6364  World::getInstance();
    6465
     66  parser = new FormatParser<pdb>();
     67
    6568  setVerbosity(2);
    6669
    … …  
    7073}
    7174
    72 void ParserPdbUnitTest::tearDown() {
     75void ParserPdbUnitTest::tearDown()
     76{
     77  delete parser;
    7378  ChangeTracker::purgeInstance();
    7479  World::purgeInstance();
    … …  
    8085  stringstream input;
    8186  input << waterPdb;
    82   PdbParser* testParser = new PdbParser();
    83   testParser->load(&input);
     87  parser->load(&input);
    8488  input.clear();
    8589
    … …  
    8892  stringstream output;
    8993  std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    90   testParser->save(&output, atoms);
     94  parser->save(&output, atoms);
    9195
    9296//  std::cout << "Save PDB is:" << std::endl;
    … …  
    9498
    9599  input << output.str();
    96   PdbParser* testParser2 = new PdbParser();
    97   testParser2->load(&input);
     100  FormatParser<pdb>* parser2 = new FormatParser<pdb>();
     101  parser2->load(&input);
    98102
    99103  CPPUNIT_ASSERT_EQUAL(12, World::getInstance().numAtoms());
     104
     105  delete parser2;
    100106}

  • src/Parser/unittests/ParserPdbUnitTest.hpp

    rfa9d1d r360c8b  
    1313#endif
    1414
     15#include "Parser/PdbParser.hpp"
    1516
    1617#include <cppunit/extensions/HelperMacros.h>
    … …  
    2829
    2930  void readwritePdbTest();
     31
     32private:
     33  FormatParser<pdb> *parser;
    3034};
    3135

  • src/Parser/unittests/ParserTremoloUnitTest.cpp

    rfa9d1d r360c8b  
    2727#include "Descriptors/AtomTypeDescriptor.hpp"
    2828#include "Element/element.hpp"
    29 #include "Parser/MpqcParser.hpp"
    30 #include "Parser/PdbParser.hpp"
    31 #include "Parser/PcpParser.hpp"
     29#include "Element/periodentafel.hpp"
    3230#include "Parser/TremoloParser.hpp"
    33 #include "Parser/XyzParser.hpp"
    34 #include "Element/periodentafel.hpp"
     31#include "Parser/ChangeTracker.hpp"
    3532#include "World.hpp"
    3633#include "WorldTime.hpp"
    … …  
    8582  World::getInstance();
    8683
     84  parser = new FormatParser<tremolo>();
     85
    8786  // we need hydrogens and oxygens in the following tests
    8887  CPPUNIT_ASSERT(World::getInstance().getPeriode()->FindElement(1) != NULL);
    … …  
    9089}
    9190
    92 void ParserTremoloUnitTest::tearDown() {
     91void ParserTremoloUnitTest::tearDown()
     92{
     93  delete parser;
    9394  ChangeTracker::purgeInstance();
    9495  World::purgeInstance();
    … …  
    99100void ParserTremoloUnitTest::readTremoloPreliminaryCommentsTest() {
    100101  cout << "Testing the tremolo parser." << endl;
    101   TremoloParser* testParser = new TremoloParser();
    102102  stringstream input, output;
    103103
    … …  
    105105  {
    106106    input << Tremolo_Atomdata1;
    107     testParser->load(&input);
    108     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    109     testParser->save(&output, atoms);
     107    parser->load(&input);
     108    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     109    parser->save(&output, atoms);
    110110//    std::cout << output.str() << std::endl;
    111111//    std::cout << Tremolo_Atomdata1 << std::endl;
    … …  
    118118  {
    119119    input << Tremolo_Atomdata2;
    120     testParser->load(&input);
    121     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    122     testParser->save(&output, atoms);
     120    parser->load(&input);
     121    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     122    parser->save(&output, atoms);
    123123    std::cout << output.str() << std::endl;
    124124    CPPUNIT_ASSERT(output.str().find("hydrogen") != string::npos);
    … …  
    129129  // Invalid key in Atomdata line
    130130  input << Tremolo_invalidkey;
    131   testParser->load(&input);
     131  parser->load(&input);
    132132  //TODO: prove invalidity
    133133  input.clear();
    … …  
    135135
    136136void ParserTremoloUnitTest::readTremoloCoordinatesTest() {
    137   TremoloParser* testParser = new TremoloParser();
    138137  stringstream input;
    139138
    140139  // One simple data line
    141140  input << Tremolo_Atomdata2;
    142   testParser->load(&input);
     141  parser->load(&input);
    143142  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->at(0) == 3.0);
    144143  input.clear();
    … …  
    146145
    147146void ParserTremoloUnitTest::readTremoloVelocityTest() {
    148   TremoloParser* testParser = new TremoloParser();
    149147  stringstream input;
    150148
    151149  // One simple data line
    152150  input << Tremolo_velocity;
    153   testParser->load(&input);
     151  parser->load(&input);
    154152  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->getAtomicVelocity()[0] == 3.0);
    155153  input.clear();
    … …  
    157155
    158156void ParserTremoloUnitTest::readTremoloNeighborInformationTest() {
    159   TremoloParser* testParser = new TremoloParser();
    160157  stringstream input;
    161158
    162159  // Neighbor data
    163160  input << Tremolo_neighbours;
    164   testParser->load(&input);
     161  parser->load(&input);
    165162
    166163  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
    … …  
    171168
    172169void ParserTremoloUnitTest::readAndWriteTremoloImprDataInformationTest() {
    173   TremoloParser* testParser = new TremoloParser();
    174170  stringstream input, output;
    175171
    … …  
    177173  {
    178174    input << Tremolo_improper;
    179     testParser->load(&input);
    180     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    181     testParser->save(&output, atoms);
     175    parser->load(&input);
     176    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     177    parser->save(&output, atoms);
    182178    CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
    183179    std::cout << output.str() << std::endl;
    … …  
    189185
    190186void ParserTremoloUnitTest::readAndWriteTremoloTorsionInformationTest() {
    191   TremoloParser* testParser = new TremoloParser();
    192187  stringstream input, output;
    193188
    … …  
    195190  {
    196191    input << Tremolo_torsion;
    197     testParser->load(&input);
    198     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    199     testParser->save(&output, atoms);
     192    parser->load(&input);
     193    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     194    parser->save(&output, atoms);
    200195    CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
    201196    std::cout << output.str() << std::endl;
    … …  
    207202
    208203void ParserTremoloUnitTest::writeTremoloTest() {
    209   TremoloParser* testParser = new TremoloParser();
    210204  stringstream output;
    211205
    … …  
    214208    atom* newAtom = World::getInstance().createAtom();
    215209    newAtom->setType(1);
    216     testParser->setFieldsForSave("x=3 u=3 F stress Id neighbors=5 imprData GroupMeasureTypeNo type extType name resName chainID resSeq occupancy tempFactor segID Charge charge GrpTypeNo torsion");
    217     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    218     testParser->save(&output, atoms);
     210    parser->setFieldsForSave("x=3 u=3 F stress Id neighbors=5 imprData GroupMeasureTypeNo type extType name resName chainID resSeq occupancy tempFactor segID Charge charge GrpTypeNo torsion");
     211    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     212    parser->save(&output, atoms);
    219213    CPPUNIT_ASSERT(output.str() == Tremolo_full);
    220214  }
    … …  
    222216  cout << "testing the tremolo parser is done" << endl;
    223217}
     218

  • src/Parser/unittests/ParserTremoloUnitTest.hpp

    rfa9d1d r360c8b  
    1313#endif
    1414
     15#include "Parser/TremoloParser.hpp"
    1516
    1617#include <cppunit/extensions/HelperMacros.h>
    … …  
    4041  void readAndWriteTremoloTorsionInformationTest();
    4142  void writeTremoloTest();
     43
     44private:
     45  FormatParser<tremolo> *parser;
    4246};
    4347

  • src/Parser/unittests/ParserXyzUnitTest.cpp

    rfa9d1d r360c8b  
    2424#include <cppunit/ui/text/TestRunner.h>
    2525
    26 #include "Parser/XyzParser.hpp"
    2726#include "World.hpp"
    2827#include "atom.hpp"
    … …  
    3130#include "CodePatterns/Log.hpp"
    3231#include "Descriptors/AtomTypeDescriptor.hpp"
     32#include "Parser/ChangeTracker.hpp"
     33#include "Parser/XyzParser.hpp"
    3334
    3435#ifdef HAVE_TESTRUNNER
    … …  
    6263  World::getInstance();
    6364
     65  parser = new FormatParser<xyz>();
     66
    6467  setVerbosity(2);
    6568
    … …  
    6972}
    7073
    71 void ParserXyzUnitTest::tearDown() {
     74void ParserXyzUnitTest::tearDown()
     75{
     76  delete parser;
    7277  ChangeTracker::purgeInstance();
    7378  World::purgeInstance();
    … …  
    7883void ParserXyzUnitTest::rewriteAnXyzTest() {
    7984  cout << "Testing the XYZ parser." << endl;
    80   XyzParser* testParser = new XyzParser();
    8185  stringstream input;
    8286  input << waterXyz;
    83   testParser->load(&input);
     87  parser->load(&input);
    8488  input.clear();
    8589
    … …  
    9094    stringstream output;
    9195    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    92     testParser->save(&output, atoms);
     96    parser->save(&output, atoms);
    9397    input << output.str();
    94     testParser->load(&input);
     98    parser->load(&input);
    9599  }
    96100
    … …  
    115119void ParserXyzUnitTest::readMultiXyzTest() {
    116120  cout << "Testing the multi time step XYZ parser." << endl;
    117   XyzParser* testParser = new XyzParser();
    118121  stringstream input;
    119122  input << waterMultiXyz;
    120   testParser->load(&input);
     123  parser->load(&input);
    121124  input.clear();
    122125
    … …  
    130133
    131134void ParserXyzUnitTest::writeMultiXyzTest() {
    132   XyzParser* testParser = new XyzParser();
    133135  stringstream input;
    134136  input << waterMultiXyz;
    135   testParser->load(&input);
     137  parser->load(&input);
    136138  input.clear();
    137139
    … …  
    143145    stringstream output;
    144146    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    145     testParser->save(&output, atoms);
     147    parser->save(&output, atoms);
    146148    input << output.str();
    147     testParser->load(&input);
     149    parser->load(&input);
    148150  }
    149151

  • src/Parser/unittests/ParserXyzUnitTest.hpp

    rfa9d1d r360c8b  
    1313#endif
    1414
     15#include "Parser/XyzParser.hpp"
    1516
    1617#include <cppunit/extensions/HelperMacros.h>
    … …  
    3233  void readMultiXyzTest();
    3334  void writeMultiXyzTest();
     35
     36private:
     37  FormatParser<xyz> *parser;
    3438};
    3539
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