Ignore:
Timestamp:
Feb 4, 2011, 7:00:02 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:
7811bf
Parents:
8a957e
git-author:
Frederik Heber <heber@…> (02/02/11 12:41:45)
git-committer:
Frederik Heber <heber@…> (02/04/11 19:00:02)
Message:

Changed regression testsuite structure of Filling.

  • all numbered test cases now have meaningful names.
  • TESTFIX: Suspend in water is now marked to expectedly fail instead of as BROKEN.
Location:
tests/regression/Filling
Files:
1 added
1 deleted
1 edited
12 moved

Legend:

Unmodified
Added
Removed

  • tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at

    r8a957e r08e6c8  
    1 ### 3. filling box
     1### filling box
    22
    33AT_SETUP([Filling - filling void space in box])
    44AT_KEYWORDS([filling])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
     5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
    66AT_DATA([water.xyz], [[3
    77 # test configuration, created by molecuilder test suite
    … …  
    1111]])
    1212AT_CHECK([../../molecuilder -i test.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
    13 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
     13AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
    1414AT_CLEANUP
    1515
    1616AT_SETUP([Filling - filling void space in box with Undo])
    1717AT_KEYWORDS([filling])
    18 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
     18AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
    1919AT_DATA([water.xyz], [[3
    2020 # test configuration, created by molecuilder test suite
    … …  
    2424]])
    2525AT_CHECK([../../molecuilder -i empty.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
    26 AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
     26AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
    2727AT_CLEANUP
    2828
    2929AT_SETUP([Filling - filling void space besides tenside micelle in box])
    3030AT_KEYWORDS([filling])
    31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/*.data .], 0)
     31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/*.data .], 0)
    3232AT_CHECK([../../molecuilder -i tensid.data  -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
    33 AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
     33AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
    3434AT_CLEANUP

  • tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at

    r8a957e r08e6c8  
    1 ### 1. filling with molecule
     1### filling with molecule
     2
    23AT_SETUP([Filling - filling box around molecule's surface])
    34AT_KEYWORDS([filling])
    4 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
     5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf .], 0)
    56AT_DATA([water.xyz], [[3
    67 # test configuration, created by molecuilder test suite
    … …  
    1011]])
    1112AT_CHECK([../../molecuilder -i test.conf  -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
    12 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
     13AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/post/$file], 0, [ignore], [ignore])
    1314AT_CLEANUP

  • tests/regression/Filling/testsuite-filling.at

    r8a957e r08e6c8  
    11AT_BANNER([MoleCuilder - Filling in molecules])
    22
    3 # 1. filling box
    4 m4_include(Filling/testsuite-fill-with-molecule.at)
     3# filling box
     4m4_include(Filling/FillWithMolecule/testsuite-fill-with-molecule.at)
    55
    6 # 2. suspend in water with certain density
    7 m4_include(Filling/testsuite-suspend-in-water.at)
     6# suspend in water with certain density
     7m4_include(Filling/SuspendInWater/testsuite-suspend-in-water.at)
    88
    9 # 3. filling box
    10 m4_include(Filling/testsuite-fill-void-with-molecule.at)
     9# filling box
     10m4_include(Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at)
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