Changeset 05e2ed for src/Parser/unittests

Timestamp:

Dec 14, 2012, 1:02:50 PM (12 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:

fc41df

Parents:

67ab71

git-author:

Frederik Heber <heber@…> (10/25/12 08:29:25)

git-committer:

Frederik Heber <heber@…> (12/14/12 13:02:50)

Message:

FIX: TremoloParser did not load/save imprData or torsion correctly.

• this error was introduced when incorporating local-global-maps and conversions where this was not correctly done for the improper and torsion string:
  • conversion from local to global on load was present but went over all atoms, not just newly parsed ones. adapt.. now gets atom vector as param.
  • save did no global-local conversion. For this we generalized adaptIdDependentDataString() to get a function pointer converting ids.
• TEST: We added a new regression test on this matter where a .data file with impropers is loaded and stored.

File:

• src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) (6 diffs)

src/Parser/unittests/ParserTremoloUnitTest.cpp

@@ -108 +108 @@
   World::getInstance();
 
-  setVerbosity(5);
+  setVerbosity(2);
 
   parser = new FormatParser<tremolo>();
@@ -128 +128 @@
 
 void ParserTremoloUnitTest::readTremoloPreliminaryCommentsTest() {
-  cout << "Testing the tremolo parser." << endl;
+//  cout << "Testing the tremolo parser." << endl;
   stringstream input, output;
 
@@ -150 +150 @@
     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     parser->save(&output, atoms);
-    std::cout << output.str() << std::endl;
+//    std::cout << output.str() << std::endl;
     CPPUNIT_ASSERT(output.str().find("hydrogen") != string::npos);
     input.clear();
@@ -229 +229 @@
     parser->save(&output, atoms);
     CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
-    std::cout << output.str() << std::endl;
-    CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
+//    std::cout << output.str() << std::endl;
+    CPPUNIT_ASSERT(output.str().find("3-1,1-3") != string::npos);
     input.clear();
     output.clear();
@@ -246 +246 @@
     parser->save(&output, atoms);
     CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
-    std::cout << output.str() << std::endl;
-    CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
+//    std::cout << output.str() << std::endl;
+    CPPUNIT_ASSERT(output.str().find("3-1,1-3") != string::npos);
     input.clear();
     output.clear();
@@ -268 +268 @@
   }
 
-  cout << "testing the tremolo parser is done" << endl;
-}
-
+//  cout << "testing the tremolo parser is done" << endl;
+}
+