Ignore:
Timestamp:
Sep 21, 2011, 8:40:59 PM (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:
d70fff
Parents:
93eb00
git-author:
Frederik Heber <heber@…> (04/27/11 17:02:43)
git-committer:
Frederik Heber <heber@…> (09/21/11 20:40:59)
Message:

Removed CheckCommand.sh in Selection/Molecules.

  • multiple inclusion is currently not handled by autoconf in test part.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at

    r93eb00 r7c958e  
    22
    33
    4 AT_SETUP([Selection - Molecules by formula])
     4AT_SETUP([Selection - Molecule by formula])
    55AT_KEYWORDS([selection,molecule])
    6 # some variables before
    7 srcpath="Selection/Molecules/MoleculeByFormula"
     6
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    88srcfile=mix.xyz
    9 m4_include(CheckCommand.sh)
    10 # the tests
    11 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O -s water.xyz"
    12 mv water.xyz water_a.xyz
    13 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula H2O --undo -s empty.xyz"
    14 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O --undo --redo -s water.xyz"
    15 mv water.xyz water_b.xyz
    16 AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
     9testfile=test.xyz
     10targetfile=water.xyz
     11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     12AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
     13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    1714
    18 check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) -s ethanol.xyz"
    19 mv ethanol.xyz ethanol_a.xyz
    20 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo -s empty.xyz"
    21 check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
    22 mv ethanol.xyz ethanol_b.xyz
    23 AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_a.xyz ethanol_b.xyz], 0, [ignore], [ignore])
     15regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     16srcfile=mix.xyz
     17testfile=test.xyz
     18targetfile=ethanol.xyz
     19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     20AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
     21AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    2422
    25 check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 -s benzene.xyz"
    26 mv benzene.xyz benzene_a.xyz
    27 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C6H6 --undo -s empty.xyz"
    28 check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 --undo --redo -s benzene.xyz"
    29 mv benzene.xyz benzene_b.xyz
    30 AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_a.xyz benzene_b.xyz], 0, [ignore], [ignore])
     23regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     24srcfile=mix.xyz
     25testfile=test.xyz
     26targetfile=benzene.xyz
     27AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     28AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
     29AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     30
    3131AT_CLEANUP
    3232
    33 AT_SETUP([Unselection - Molecules by formula])
     33
     34AT_SETUP([Selection - Molecule by formula with Undo])
    3435AT_KEYWORDS([selection,molecule])
    35 # some variables before
    36 srcpath="Selection/Molecules/MoleculeByFormula"
     36
     37regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    3738srcfile=mix.xyz
    38 m4_include(CheckCommand.sh)
    39 # the tests
    40 check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O -s water_missing.xyz"
    41 mv water_missing.xyz water_missing_a.xyz
    42 check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s mix.xyz"
    43 check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s water_missing.xyz"
    44 mv water_missing.xyz water_missing_b.xyz
    45 AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
     39testfile=test.xyz
     40targetfile=empty.xyz
     41AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     42AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
     43AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    4644
    47 check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) -s ethanol_missing.xyz"
    48 mv ethanol_missing.xyz ethanol_missing_a.xyz
    49 check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo -s mix.xyz"
    50 check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
    51 mv ethanol_missing.xyz ethanol_missing_b.xyz
    52 AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_missing_a.xyz ethanol_missing_b.xyz], 0, [ignore], [ignore])
     45regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     46srcfile=mix.xyz
     47testfile=test.xyz
     48targetfile=empty.xyz
     49AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     50AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
     51AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    5352
    54 check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 -s benzene_missing.xyz"
    55 mv benzene_missing.xyz benzene_missing_a.xyz
    56 check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s mix.xyz"
    57 check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
    58 mv benzene_missing.xyz benzene_missing_b.xyz
    59 AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_missing_a.xyz benzene_missing_b.xyz], 0, [ignore], [ignore])
     53regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     54srcfile=mix.xyz
     55testfile=test.xyz
     56targetfile=empty.xyz
     57AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     58AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
     59AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     60
    6061AT_CLEANUP
     62
     63
     64AT_SETUP([Selection - Molecule by formula with Redo])
     65AT_KEYWORDS([selection,molecule])
     66
     67regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     68srcfile=mix.xyz
     69testfile=test.xyz
     70targetfile=water.xyz
     71AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     72AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
     73AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     74
     75regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     76srcfile=mix.xyz
     77testfile=test.xyz
     78targetfile=ethanol.xyz
     79AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     80AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
     81AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     82
     83regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     84srcfile=mix.xyz
     85testfile=test.xyz
     86targetfile=benzene.xyz
     87AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     88AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     89AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     90
     91AT_CLEANUP
     92
     93
     94AT_SETUP([Unselection - Molecule by formula])
     95AT_KEYWORDS([selection,molecule])
     96
     97regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     98srcfile=mix.xyz
     99testfile=test.xyz
     100targetfile=water_missing.xyz
     101AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     102AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
     103AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     104
     105regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     106srcfile=mix.xyz
     107testfile=test.xyz
     108targetfile=ethanol_missing.xyz
     109AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     110AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
     111AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     112
     113regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     114srcfile=mix.xyz
     115testfile=test.xyz
     116targetfile=benzene_missing.xyz
     117AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     118AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
     119AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     120
     121AT_CLEANUP
     122
     123
     124AT_SETUP([Unselection - Molecule by formula with Undo])
     125AT_KEYWORDS([selection,molecule])
     126
     127regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     128srcfile=mix.xyz
     129testfile=test.xyz
     130targetfile=mix.xyz
     131AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     132AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
     133AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     134
     135regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     136srcfile=mix.xyz
     137testfile=test.xyz
     138targetfile=mix.xyz
     139AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     140AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
     141AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     142
     143regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     144srcfile=mix.xyz
     145testfile=test.xyz
     146targetfile=mix.xyz
     147AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     148AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
     149AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     150
     151AT_CLEANUP
     152
     153
     154AT_SETUP([Unselection - Molecule by formula with Redo])
     155AT_KEYWORDS([selection,molecule])
     156
     157regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     158srcfile=mix.xyz
     159testfile=test.xyz
     160targetfile=water_missing.xyz
     161AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     162AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
     163AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     164
     165regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     166srcfile=mix.xyz
     167testfile=test.xyz
     168targetfile=ethanol_missing.xyz
     169AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     170AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
     171AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     172
     173regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
     174srcfile=mix.xyz
     175testfile=test.xyz
     176targetfile=benzene_missing.xyz
     177AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     178AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     179AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     180
     181AT_CLEANUP
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