Changeset ccb487 for src/Parser/unittests

Timestamp:

Apr 3, 2012, 7:58:43 AM (13 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:

08a0f52

Parents:

a275b3

git-author:

Frederik Heber <heber@…> (03/15/12 17:29:54)

git-committer:

Frederik Heber <heber@…> (04/03/12 07:58:43)

Message:

TremoloParser now always writes current domain as "# Box ..." into file.

• This is important, as format tremolo is essentially also a domain preserving type (i.e. tremolo reads Box from .data file).
• TESTFIX: The following regression tests have a "' Box ..." line added to their .data files: Domain/RepeatBox, Filling/FillVoidWithMolecule, Molecules/Copy, Molecules/CreateMicelle, Parser/Tremolo-SetAtomdata.
• FIX: Forgot to add testsuite-fill-void-with-tenside-molecule.at to Makefile.am

File:

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

src/Parser/unittests/ParserTremoloUnitTest.cpp

@@ -43 +43 @@
 
 static string Tremolo_Atomdata1 = "\
-# ATOMDATA\tId\tname\ttype\tx=3\n";
+# ATOMDATA\tId\tname\ttype\tx=3\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n";
 static string Tremolo_Atomdata2 = "\
 #\n\
 #ATOMDATA Id name type x=3\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n\
 1 hydrogen H 3.0 4.5 0.1\n\
 \n";
@@ -52 +54 @@
 #\n\
 #ATOMDATA Id name foo type x=3\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n\
 \n\n";
 static string Tremolo_velocity = "\
 #\n\
 #ATOMDATA Id name type u=3\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n\
 1 hydrogen H 3.0 4.5 0.1\n\
 \n";
 static string Tremolo_neighbours = "#\n\
 #ATOMDATA Id type neighbors=2\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n\
 1 H 3 0\n\
 2 H 3 0\n\
@@ -66 +71 @@
 #\n\
 #ATOMDATA Id type imprData\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n\
 8 H 9-10\n\
 9 H 10-8,8-10\n\
@@ -72 +78 @@
 #\n\
 #ATOMDATA Id type torsion\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n\
 8 H 9-10\n\
 9 H 10-8,8-10\n\
@@ -77 +84 @@
 static string Tremolo_full = "\
 # ATOMDATA\tx=3\tu=3\tF\tstress\tId\tneighbors=5\timprData\tGroupMeasureTypeNo\ttype\textType\tname\tresName\tchainID\tresSeq\toccupancy\ttempFactor\tsegID\tCharge\tcharge\tGrpTypeNo\ttorsion\n\
+# Box\t20\t0\t0\t0\t20\t0\t0\t0\t20\n\
 0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t-\t0\tH\t-\t-\t-\t0\t0\t0\t0\t0\t0\t0\t0\t-\t\n";
 
@@ -211 +219 @@
     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     parser->save(&output, atoms);
+//    std::cout << output.str() << std::endl;
+//    std::cout << Tremolo_full << std::endl;
     CPPUNIT_ASSERT(output.str() == Tremolo_full);
   }