Changeset 5b5c4d for tests


Ignore:
Timestamp:
Jul 25, 2010, 7:29:18 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:
898e0a
Parents:
8467df
Message:

TESTFIX: Molecules/* all needed replacement of option --molecule-by-id by action --select-molecule-by-id in front of.

  • MapOfActions: removed molecule-by-id and molecule-by-name
  • MapOfActions: Added selection menu and all four selections, changed descriptions of submenus
  • BUGFIX: MoleculeSaveBondsAction::createDialog() - missing return statement.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/testsuite-molecules.at

    r8467df r5b5c4d  
    44AT_KEYWORDS([Molecules])
    55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond --molecule-by-id 0], 0, [stdout], [stderr])
     6AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 4 --select-molecule-by-id 0 -A test.dbond], 0, [stdout], [stderr])
    77AT_CHECK([fgrep "Looking for atoms 2 and 9." stdout], 0, [ignore], [ignore])
    88AT_CLEANUP
    … …  
    1212AT_KEYWORDS([Molecules])
    1313AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/pre/test.conf .], 0)
    14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond --molecule-by-id 0], 0, [stdout], [stderr])
     14AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 --select-molecule-by-id 0 -j test.dbond], 0, [stdout], [stderr])
    1515AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore])
    16 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj --molecule-by-id 0], 0, [stdout], [stderr])
     16AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 --select-molecule-by-id 0 -J test.adj], 0, [stdout], [stderr])
    1717AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore])
    1818AT_CLEANUP
    … …  
    2222AT_KEYWORDS([Molecules])
    2323AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/pre/test.conf .], 0)
    24 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -S test.ekin --molecule-by-id 0], 0, [stdout], [stderr])
     24AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -S test.ekin], 0, [stdout], [stderr])
    2525AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/post/$file], 0, [ignore], [ignore])
    2626AT_CLEANUP
    … …  
    3030AT_KEYWORDS([Molecules])
    3131AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/4/pre/test.conf .], 0)
    32 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -L teststep --start-step 0 --end-step 1 --molecule-by-id 0 --id-mapping 1], 0, [stdout], [stderr])
     32AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -L teststep --start-step 0 --end-step 1 --id-mapping 1], 0, [stdout], [stderr])
    3333AT_CLEANUP
    3434
    … …  
    3737AT_KEYWORDS([Molecules])
    3838AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/pre/test.* .], 0)
    39 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -P test.forces --molecule-by-id 0], 0, [stdout], [stderr])
     39AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -P test.forces], 0, [stdout], [stderr])
    4040#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/post/$file], 0, [ignore], [ignore])
    4141AT_CLEANUP
    … …  
    4545AT_KEYWORDS([Molecules])
    4646AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .], 0)
    47 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -t "1., 1., 1." --molecule-by-id 0 --periodic 0], 0, [stdout], [stderr])
     47AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
    4848AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
    4949AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test2.* .], 0)
    50 AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ -t "-1., -1., -1." --molecule-by-id 0 --periodic 0], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
    5151AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
    5252AT_CLEANUP
    … …  
    5656AT_KEYWORDS([Molecules])
    5757AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/pre/test.* .], 0)
    58 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -t "12., 12., 12." --molecule-by-id 0 --periodic 1], 0, [stdout], [stderr])
     58AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -t "12., 12., 12." --periodic 1], 0, [stdout], [stderr])
    5959AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/post/$file], 0, [ignore], [ignore])
    6060AT_CLEANUP
    … …  
    6464AT_KEYWORDS([Molecules])
    6565AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test.* .], 0)
    66 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -m 0], 0, [stdout], [stderr])
     66AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m 0], 0, [stdout], [stderr])
    6767#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
    6868AT_CLEANUP
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