Changeset 0180d6 for src/Parser/unittests

Timestamp:

Mar 1, 2011, 10:16:37 AM (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:

637358

Parents:

c6aeb1

git-author:

Frederik Heber <heber@…> (02/18/11 18:50:08)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:37)

Message:

Enhanced XyzParser to load and save multiple time steps.

• Extended regression test Parser/Xyz.
• Extended unit test ParserXyzUnitTest.

Location:

src/Parser/unittests

Files:

• ParserXyzUnitTest.cpp (modified) (2 diffs)
• ParserXyzUnitTest.hpp (modified) (2 diffs)

src/Parser/unittests/ParserXyzUnitTest.cpp

@@ -40 +40 @@
 CPPUNIT_TEST_SUITE_REGISTRATION( ParserXyzUnitTest );
 
-static string waterXyz = "3\n\tH2O: water molecule\nO\t0\t0\t0\nH\t0.758602\t0\t0.504284\nH\t0.758602\t0\t-0.504284\n";
+static string waterXyz = "\
+3\n\
+\tH2O: water molecule\n\
+O\t0\t0\t0\n\
+H\t0.758602\t0\t0.504284\n\
+H\t0.758602\t0\t-0.504284\n";
+static string waterMultiXyz = "\
+3\n\
+\tH2O: water molecule, time step 0\n\
+O\t0\t0\t0\n\
+H\t0.758602\t0\t0.504284\n\
+H\t0.758602\t0\t-0.504284\n\
+3\n\
+\tH2O: water molecule, time step 1\n\
+O\t0\t0\t0\n\
+H\t0.76\t0\t0.504284\n\
+H\t0.756\t0\t-0.504284\n";
 
 void ParserXyzUnitTest::setUp() {
@@ -95 +111 @@
   }
 }
+
+void ParserXyzUnitTest::readMultiXyzTest() {
+  cout << "Testing the multi time step XYZ parser." << endl;
+  XyzParser* testParser = new XyzParser();
+  stringstream input;
+  input << waterMultiXyz;
+  testParser->load(&input);
+  input.clear();
+
+  // 3 not 6 atoms!
+  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
+
+  // check for trajectory size
+  BOOST_FOREACH (atom *_atom, World::getInstance().getAllAtoms())
+    CPPUNIT_ASSERT_EQUAL((size_t) 2, _atom->getTrajectorySize());
+}
+
+void ParserXyzUnitTest::writeMultiXyzTest() {
+  XyzParser* testParser = new XyzParser();
+  stringstream input;
+  input << waterMultiXyz;
+  testParser->load(&input);
+  input.clear();
+
+  // 3 not 6 atoms!
+  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
+
+  // store and parse in again
+  {
+    stringstream output;
+    std::vector<atom *> atoms = World::getInstance().getAllAtoms();
+    testParser->save(&output, atoms);
+    input << output.str();
+    testParser->load(&input);
+  }
+
+  // now twice as many
+  CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
+
+  // check for trajectory size of all 6! atoms
+  BOOST_FOREACH (atom *_atom, World::getInstance().getAllAtoms())
+    CPPUNIT_ASSERT_EQUAL((size_t) 2, _atom->getTrajectorySize());
+
+  // check every atom
+  std::vector<atom *> atoms = World::getInstance().getAllAtoms();
+  std::vector<atom *>::const_iterator firstiter = atoms.begin();
+  std::vector<atom *>::const_iterator seconditer = atoms.begin();
+  for (size_t i=0;i<3;i++)
+    ++seconditer;
+  for (;
+      seconditer != atoms.end();
+      ++firstiter,++seconditer) {
+    CPPUNIT_ASSERT_EQUAL((*firstiter)->getType(),(*seconditer)->getType());
+    for (unsigned int step = 0; step < 2; ++step) {
+      // check position and type (only stuff xyz stores)
+      CPPUNIT_ASSERT_EQUAL(
+          (*firstiter)->getPositionAtStep(step),
+          (*seconditer)->getPositionAtStep(step));
+    }
+  }
+}

src/Parser/unittests/ParserXyzUnitTest.hpp

@@ -21 +21 @@
   CPPUNIT_TEST_SUITE( ParserXyzUnitTest ) ;
   CPPUNIT_TEST ( rewriteAnXyzTest );
+  CPPUNIT_TEST ( readMultiXyzTest );
+  CPPUNIT_TEST ( writeMultiXyzTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -28 +30 @@
 
   void rewriteAnXyzTest();
+  void readMultiXyzTest();
+  void writeMultiXyzTest();
 };