Changeset 61c364 for tests


Ignore:
Timestamp:
Apr 3, 2012, 7:55:43 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:
ebc499
Parents:
8de597
git-author:
Frederik Heber <heber@…> (03/23/12 08:40:39)
git-committer:
Frederik Heber <heber@…> (04/03/12 07:55:43)
Message:

Added AtomOrderDescription along with SelectionAtomByOrder.

Location:
tests
Files:
21 added
5 edited

Legend:

Unmodified
Added
Removed

  • tests/Python/AllActions/moltest.py

    r8de597 r61c364  
    2424    for line in f:
    2525        if len(line) > 0 and line[0] != '#':
    26             key, value = line.split('\t', 1)
     26            try:
     27              key, value = line.split('\t', 1)
     28            except ValueError:
     29              print "line needs two values, tab-separated: "+line
     30              sys.exit(1)
    2731            value = value[1:-2] # quotes entfernen
    2832       

  • tests/Python/AllActions/moltest_check.py

    r8de597 r61c364  
    1111    for line in f:
    1212        if len(line) > 0 and line[0] != '#':
    13             key, value = line.split('\t', 1)
     13            try:
     14              key, value = line.split('\t', 1)
     15            except ValueError:
     16              print "line needs two values, tab-separated: "+line
     17              sys.exit(1)
    1418            value = value[1:-2] # remove quotes
    1519       

  • tests/Python/AllActions/options.dat

    r8de597 r61c364  
    138138select-atom-by-element  "4"
    139139select-atom-by-id       "0"
     140select-atom-by-order    "1"
    140141select-atoms-inside-cuboid      "10 10 10"
    141142select-atoms-inside-cuboid      "2 2 2"
    … …  
    176177unselect-atom-by-element        "4"
    177178unselect-atom-by-id     "0"
     179unselect-atom-by-order  "1"
    178180unselect-atoms-inside-cuboid    "10 10 10"
    179181unselect-atoms-inside-cuboid    "2 2 2"

  • tests/regression/Makefile.am

    r8de597 r61c364  
    151151        $(srcdir)/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at \
    152152        $(srcdir)/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at \
     153        $(srcdir)/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at \
     154        $(srcdir)/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at \
    153155        $(srcdir)/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at \
    154156        $(srcdir)/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at \

  • tests/regression/Selection/Atoms/testsuite-selection-atoms.at

    r8de597 r61c364  
    1919m4_include(Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at)
    2020
     21# (un)select atom by order
     22m4_include(Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at)
     23m4_include(Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at)
     24
    2125# (un)select atoms inside cuboid
    2226m4_include(Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at)
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