Changeset 7811bf


Ignore:
Timestamp:
Feb 4, 2011, 7:09:04 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:
70269a
Parents:
08e6c8
git-author:
Frederik Heber <heber@…> (02/02/11 12:53:11)
git-committer:
Frederik Heber <heber@…> (02/04/11 19:09:04)
Message:

Changed regression testsuite structure of Fragmentation.

  • all numbered test cases now have meaningful names.
  • renamed token of FragmentMoleculeAction: fragment-mol -> fragment-molecule.
  • removed test case 1 where test.conf is checked, this is made sure elswhere.
Files:
3 added
3 edited
17 moved

Legend:

Unmodified
Added
Removed

  • src/Actions/FragmentationAction/FragmentationAction.def

    r08e6c8 r7811bf  
    1313// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1414#define paramtypes (std::string)(double)(int)
    15 #define paramtokens ("fragment-mol")("distance")("order")
     15#define paramtokens ("fragment-molecule")("distance")("order")
    1616#define paramdescriptions ("path to where the fragment configurations shall be stored")("distance in space")("order of a discretization, dissection, ...")
    1717#undef paramdefaults
    … …  
    2626#define MENUPOSITION 3
    2727#define ACTIONNAME Fragmentation
    28 #define TOKEN "fragment-mol"
     28#define TOKEN "fragment-molecule"
    2929
    3030

  • tests/regression/Fragmentation/testsuite-fragmentation.at

    r08e6c8 r7811bf  
    11AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test])
    22
    3 # 1. check config
    4 m4_include(Fragmentation/testsuite-fragmentation-config-check.at)
     3# fragment the molecule and check the number of configs
     4m4_include([Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at])
    55
    6 # 2. fragment the molecule and check the number of configs
    7 m4_include(Fragmentation/testsuite-fragmentation-2nd-order.at)
    8 
    9 # 3. check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
    10 m4_include(Fragmentation/testsuite-fragmentation-maxorder.at)
     6# check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
     7m4_include([Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at])

  • tests/regression/Makefile.am

    r08e6c8 r7811bf  
    3838        $(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at \
    3939        $(srcdir)/Fragmentation/testsuite-fragmentation.at \
    40         $(srcdir)/Fragmentation/testsuite-fragmentation-config-check.at \
    41         $(srcdir)/Fragmentation/testsuite-fragmentation-2nd-order.at \
    42         $(srcdir)/Fragmentation/testsuite-fragmentation-maxorder.at \
     40        $(srcdir)/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \
     41        $(srcdir)/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at \
    4342        $(srcdir)/testsuite-graph.at \
    4443        $(srcdir)/testsuite-molecules.at \
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