Changeset 7c958e for tests/regression


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.
Location:
tests/regression
Files:
1 deleted
8 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Makefile.am

    r93eb00 r7c958e  
    44        $(TESTSUITE) \
    55        atlocal.in \
    6         CheckCommand.sh \
    76        molecuilder.in \
    87        package.m4 \

  • tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at

    r93eb00 r7c958e  
    44AT_SETUP([Selection - All Molecules])
    55AT_KEYWORDS([selection,molecule])
    6 # some variables before
    7 srcpath="Selection/Molecules/AllMolecules"
     6
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    88srcfile=box.xyz
    9 m4_include(CheckCommand.sh)
    10 # the tests
    11 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules -s box.xyz"
    12 mv box.xyz box_a.xyz
    13 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --undo -s empty.xyz"
    14 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --undo --redo -s box.xyz"
    15 mv box.xyz box_b.xyz
    16 AT_CHECK([diff -I '.*Created by molecuilder.*' box_a.xyz box_b.xyz], 0, [ignore], [ignore])
     9testfile=test.xyz
     10targetfile=box.xyz
     11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     12AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules -s $targetfile], 0, [stdout], [stderr])
     13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     14
    1715AT_CLEANUP
     16
     17
     18AT_SETUP([Selection - All Molecules with Undo])
     19AT_KEYWORDS([selection,molecule])
     20
     21regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
     22srcfile=box.xyz
     23testfile=test.xyz
     24targetfile=empty.xyz
     25AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     26AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --undo -s $targetfile], 0, [stdout], [stderr])
     27AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     28
     29AT_CLEANUP
     30
     31
     32AT_SETUP([Selection - All Molecules with Redo])
     33AT_KEYWORDS([selection,molecule])
     34
     35regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
     36srcfile=box.xyz
     37testfile=test.xyz
     38targetfile=box.xyz
     39AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     40AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
     41AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     42
     43AT_CLEANUP
     44
    1845
    1946AT_SETUP([Unselection - All Molecules])
    2047AT_KEYWORDS([selection,molecule])
    21 # some variables before
    22 srcpath="Selection/Molecules/AllMolecules"
     48
     49regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    2350srcfile=box.xyz
    24 m4_include(CheckCommand.sh)
    25 # the tests
    26 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --unselect-all-molecules -s empty.xyz"
    27 mv empty.xyz empty_a.xyz
    28 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-all-molecules --undo -s box.xyz"
    29 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --unselect-all-molecules --undo --redo -s empty.xyz"
    30 mv empty.xyz empty_b.xyz
    31 AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
     51testfile=test.xyz
     52targetfile=empty.xyz
     53AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     54AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-all-molecules -s $targetfile], 0, [stdout], [stderr])
     55AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     56
    3257AT_CLEANUP
     58
     59
     60AT_SETUP([Unselection - All Molecules with Undo])
     61AT_KEYWORDS([selection,molecule])
     62
     63regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
     64srcfile=box.xyz
     65testfile=test.xyz
     66targetfile=box.xyz
     67AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     68AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-all-molecules --undo -s $targetfile], 0, [stdout], [stderr])
     69AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     70
     71AT_CLEANUP
     72
     73
     74AT_SETUP([Unselection - All Molecules with Redo])
     75AT_KEYWORDS([selection,molecule])
     76
     77regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
     78srcfile=box.xyz
     79testfile=test.xyz
     80targetfile=empty.xyz
     81AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     82AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
     83AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     84
     85AT_CLEANUP

  • tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at

    r93eb00 r7c958e  
    11### 2. clear molecule selection
    22
    3 AT_SETUP([Selection - clear])
     3
     4AT_SETUP([Selection - Clear molecule selection])
    45AT_KEYWORDS([selection,molecule])
    5 # some variables before
    6 srcpath="Selection/Molecules/ClearMolecules"
     6
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/ClearMolecules"
    78srcfile=box.xyz
    8 m4_include(CheckCommand.sh)
    9 # the tests
    10 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --clear-molecule-selection -s empty.xyz"
    11 mv empty.xyz empty_a.xyz
    12 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --clear-molecule-selection --undo -s box.xyz"
    13 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --clear-molecule-selection --undo --redo -s empty.xyz"
    14 mv empty.xyz empty_b.xyz
    15 AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
     9testfile=test.xyz
     10targetfile=empty.xyz
     11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     12AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --clear-molecule-selection -s $targetfile], 0, [stdout], [stderr])
     13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     14
    1615AT_CLEANUP
     16
     17
     18AT_SETUP([Selection - Clear molecule selection with Undo])
     19AT_KEYWORDS([selection,molecule])
     20
     21regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/ClearMolecules"
     22srcfile=box.xyz
     23testfile=test.xyz
     24targetfile=box.xyz
     25AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     26AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --clear-molecule-selection --undo -s $targetfile], 0, [stdout], [stderr])
     27AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     28
     29AT_CLEANUP
     30
     31
     32AT_SETUP([Selection - Clear molecule selection with Redo])
     33AT_KEYWORDS([selection,molecule])
     34
     35regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/ClearMolecules"
     36srcfile=box.xyz
     37testfile=test.xyz
     38targetfile=empty.xyz
     39AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     40AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --clear-molecule-selection --undo --redo -s $targetfile], 0, [stdout], [stderr])
     41AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     42
     43AT_CLEANUP

  • 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

  • tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at

    r93eb00 r7c958e  
    44AT_SETUP([Selection - Molecule by id])
    55AT_KEYWORDS([selection,molecule])
    6 # some variables before
    7 srcpath="Selection/Molecules/MoleculeById"
     6
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    88srcfile=box.xyz
    9 m4_include(CheckCommand.sh)
    10 # the tests
    11 check_command_output $srcpath $srcfile "water_id4.xyz" "-I --select-molecule-by-id 4 -s water_id4.xyz"
    12 mv water_id4.xyz water_id4_a.xyz
    13 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 4 --undo -s empty.xyz"
    14 check_command_output $srcpath $srcfile "water_id4.xyz" "-I --select-molecule-by-id 4 --undo --redo -s water_id4.xyz"
    15 mv water_id4.xyz water_id4_b.xyz
    16 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id4_a.xyz water_id4_b.xyz], 0, [ignore], [ignore])
     9testfile=test.xyz
     10targetfile=water_id4.xyz
     11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     12AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 -s $targetfile], 0, [stdout], [stderr])
     13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     14
    1715AT_CLEANUP
     16
     17
     18AT_SETUP([Selection - Molecule by id with Undo])
     19AT_KEYWORDS([selection,molecule])
     20
     21regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
     22srcfile=box.xyz
     23testfile=test.xyz
     24targetfile=empty.xyz
     25AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     26AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --undo -s $targetfile], 0, [stdout], [stderr])
     27AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     28
     29AT_CLEANUP
     30
     31
     32AT_SETUP([Selection - Molecule by id with Redo])
     33AT_KEYWORDS([selection,molecule])
     34
     35regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
     36srcfile=box.xyz
     37testfile=test.xyz
     38targetfile=water_id4.xyz
     39AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     40AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     41AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     42
     43AT_CLEANUP
     44
    1845
    1946AT_SETUP([Unselection - Molecule by id])
    2047AT_KEYWORDS([selection,molecule])
    21 # some variables before
    22 srcpath="Selection/Molecules/MoleculeById"
     48
     49regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    2350srcfile=box.xyz
    24 m4_include(CheckCommand.sh)
    25 # the tests
    26 check_command_output $srcpath $srcfile "id4_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 4 -s id4_missing.xyz"
    27 mv id4_missing.xyz id4_missing_a.xyz
    28 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-molecule-by-id 4 --undo -s box.xyz"
    29 check_command_output $srcpath $srcfile "id4_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 4 --undo --redo -s id4_missing.xyz"
    30 mv id4_missing.xyz id4_missing_b.xyz
    31 AT_CHECK([diff -I '.*Created by molecuilder.*' id4_missing_a.xyz id4_missing_b.xyz], 0, [ignore], [ignore])
     51testfile=test.xyz
     52targetfile=id4_missing.xyz
     53AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     54AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 -s $targetfile], 0, [stdout], [stderr])
     55AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     56
    3257AT_CLEANUP
     58
     59
     60AT_SETUP([Unselection - Molecule by id with Undo])
     61AT_KEYWORDS([selection,molecule])
     62
     63regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
     64srcfile=box.xyz
     65testfile=test.xyz
     66targetfile=box.xyz
     67AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     68AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo -s $targetfile], 0, [stdout], [stderr])
     69AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     70
     71AT_CLEANUP
     72
     73
     74AT_SETUP([Unselection - Molecule by id with Redo])
     75AT_KEYWORDS([selection,molecule])
     76
     77regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
     78srcfile=box.xyz
     79testfile=test.xyz
     80targetfile=id4_missing.xyz
     81AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     82AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     83AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     84
     85AT_CLEANUP

  • tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at

    r93eb00 r7c958e  
    33AT_SETUP([Selection - Molecules by name])
    44AT_KEYWORDS([selection,molecule])
    5 # some variables before
    6 srcpath="Selection/Molecules/MoleculeByName"
     5
     6regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    77srcfile=test.xyz
    8 m4_include(CheckCommand.sh)
    9 # the tests
    10 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name water -s water.xyz"
    11 mv water.xyz water_a.xyz
    12 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name water --undo -s empty.xyz"
    13 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name water --undo --redo -s water.xyz"
    14 mv water.xyz water_b.xyz
    15 AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
     8testfile=test.xyz
     9targetfile=water.xyz
     10AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     11AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name \"water\" -s $targetfile], 0, [stdout], [stderr])
     12AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     13
    1614AT_CLEANUP
     15
     16
     17AT_SETUP([Selection - Molecules by name with Undo])
     18AT_KEYWORDS([selection,molecule])
     19
     20regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
     21srcfile=test.xyz
     22testfile=test.xyz
     23targetfile=empty.xyz
     24AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     25AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name \"water\" --undo -s $targetfile], 0, [stdout], [stderr])
     26AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     27
     28AT_CLEANUP
     29
     30
     31AT_SETUP([Selection - Molecules by name with Redo])
     32AT_KEYWORDS([selection,molecule])
     33
     34regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
     35srcfile=test.xyz
     36testfile=test.xyz
     37targetfile=water.xyz
     38AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     39AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name \"water\" --undo --redo -s $targetfile], 0, [stdout], [stderr])
     40AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     41
     42AT_CLEANUP
     43
    1744
    1845AT_SETUP([Unselection - Molecules by name])
    1946AT_KEYWORDS([selection,molecule])
    20 # some variables before
    21 srcpath="Selection/Molecules/MoleculeByName"
     47
     48regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    2249srcfile=test.xyz
    23 m4_include(CheckCommand.sh)
    24 # the tests
    25 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name water -s empty.xyz"
    26 mv empty.xyz empty_a.xyz
    27 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name water --undo -s water.xyz"
    28 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name water --undo --redo -s empty.xyz"
    29 mv empty.xyz empty_b.xyz
    30 AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
     50testfile=test.xyz
     51targetfile=empty.xyz
     52AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     53AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" -s $targetfile], 0, [stdout], [stderr])
     54AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     55
    3156AT_CLEANUP
     57
     58
     59AT_SETUP([Unselection - Molecules by name with Undo])
     60AT_KEYWORDS([selection,molecule])
     61
     62regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
     63srcfile=test.xyz
     64testfile=test.xyz
     65targetfile=water.xyz
     66AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     67AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" --undo -s $targetfile], 0, [stdout], [stderr])
     68AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     69
     70AT_CLEANUP
     71
     72
     73AT_SETUP([Unselection - Molecules by name with Redo])
     74AT_KEYWORDS([selection,molecule])
     75
     76regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
     77srcfile=test.xyz
     78testfile=test.xyz
     79targetfile=empty.xyz
     80AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     81AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" --undo --redo -s $targetfile], 0, [stdout], [stderr])
     82AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     83
     84AT_CLEANUP

  • tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at

    r93eb00 r7c958e  
    44AT_SETUP([Selection - Molecule by order, forward])
    55AT_KEYWORDS([selection,molecule])
    6 # some variables before
    7 srcpath="Selection/Molecules/MoleculeByOrder"
    8 srcfile=twowater.xyz
    9 m4_include(CheckCommand.sh)
    10 # the tests
    11 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-molecule-by-order 1 -s water_id0.xyz"
    12 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-molecule-by-order 2 -s water_id1.xyz"
    13 mv water_id0.xyz water_id0_a.xyz
    14 mv water_id1.xyz water_id1_a.xyz
    15 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-order 1 --undo -s empty.xyz"
    16 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-order 2 --undo -s empty.xyz"
    17 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-molecule-by-order 1 --undo --redo -s water_id0.xyz"
    18 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-molecule-by-order 2 --undo --redo -s water_id1.xyz"
    19 mv water_id0.xyz water_id0_b.xyz
    20 mv water_id1.xyz water_id1_b.xyz
    21 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id0_a.xyz water_id0_b.xyz], 0, [ignore], [ignore])
    22 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id1_a.xyz water_id1_b.xyz], 0, [ignore], [ignore])
    23 AT_CLEANUP
     6
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     8srcfile=twowater.xyz
     9testfile=test.xyz
     10targetfile=water_id0.xyz
     11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     12AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr])
     13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     14
     15regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     16srcfile=twowater.xyz
     17testfile=test.xyz
     18targetfile=water_id1.xyz
     19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     20AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])
     21AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     22
     23AT_CLEANUP
     24
     25
     26AT_SETUP([Selection - Molecule by order, forward with Undo])
     27AT_KEYWORDS([selection,molecule])
     28
     29regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     30srcfile=twowater.xyz
     31testfile=test.xyz
     32targetfile=empty.xyz
     33AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     34AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr])
     35AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     36
     37regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     38srcfile=twowater.xyz
     39testfile=test.xyz
     40targetfile=empty.xyz
     41AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     42AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])
     43AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     44
     45AT_CLEANUP
     46
     47
     48AT_SETUP([Selection - Molecule by order, forward with Redo])
     49AT_KEYWORDS([selection,molecule])
     50
     51regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     52srcfile=twowater.xyz
     53testfile=test.xyz
     54targetfile=water_id0.xyz
     55AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     56AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     57AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     58
     59regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     60srcfile=twowater.xyz
     61testfile=test.xyz
     62targetfile=water_id1.xyz
     63AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     64AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     65AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     66
     67AT_CLEANUP
     68
    2469
    2570AT_SETUP([Selection - Molecule by order, backward])
    2671AT_KEYWORDS([selection,molecule])
    27 # some variables before
    28 srcpath="Selection/Molecules/MoleculeByOrder"
    29 srcfile=twowater.xyz
    30 m4_include(CheckCommand.sh)
    31 # the tests
    32 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-molecule-by-order -2 -s water_id0.xyz"
    33 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-molecule-by-order -1 -s water_id1.xyz"
    34 mv water_id0.xyz water_id0_a.xyz
    35 mv water_id1.xyz water_id1_a.xyz
    36 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-order -2 --undo -s empty.xyz"
    37 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-order -1 --undo -s empty.xyz"
    38 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-molecule-by-order -2 --undo --redo -s water_id0.xyz"
    39 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-molecule-by-order -1 --undo --redo -s water_id1.xyz"
    40 mv water_id0.xyz water_id0_b.xyz
    41 mv water_id1.xyz water_id1_b.xyz
    42 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id0_a.xyz water_id0_b.xyz], 0, [ignore], [ignore])
    43 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id1_a.xyz water_id1_b.xyz], 0, [ignore], [ignore])
    44 AT_CLEANUP
     72
     73regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     74srcfile=twowater.xyz
     75testfile=test.xyz
     76targetfile=water_id0.xyz
     77AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     78AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr])
     79AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     80
     81regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     82srcfile=twowater.xyz
     83testfile=test.xyz
     84targetfile=water_id1.xyz
     85AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     86AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])
     87AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     88
     89AT_CLEANUP
     90
     91
     92AT_SETUP([Selection - Molecule by order, backward with Undo])
     93AT_KEYWORDS([selection,molecule])
     94
     95regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     96srcfile=twowater.xyz
     97testfile=test.xyz
     98targetfile=empty.xyz
     99AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     100AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr])
     101AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     102
     103regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     104srcfile=twowater.xyz
     105testfile=test.xyz
     106targetfile=empty.xyz
     107AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     108AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])
     109AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     110
     111AT_CLEANUP
     112
     113
     114AT_SETUP([Selection - Molecule by order, backward with Redo])
     115AT_KEYWORDS([selection,molecule])
     116
     117regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     118srcfile=twowater.xyz
     119testfile=test.xyz
     120targetfile=water_id0.xyz
     121AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     122AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     123AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     124
     125regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     126srcfile=twowater.xyz
     127testfile=test.xyz
     128targetfile=water_id1.xyz
     129AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     130AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     131AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     132
     133AT_CLEANUP
     134
    45135
    46136AT_SETUP([Unselection - Molecule by order, forward])
    47137AT_KEYWORDS([selection,molecule])
    48 # some variables before
    49 srcpath="Selection/Molecules/MoleculeByOrder"
    50 srcfile=twowater.xyz
    51 m4_include(CheckCommand.sh)
    52 # the tests
    53 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-all-molecules --unselect-molecule-by-order 1 -s water_id1.xyz"
    54 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-all-molecules --unselect-molecule-by-order 2 -s water_id0.xyz"
    55 mv water_id1.xyz water_id1_a.xyz
    56 mv water_id0.xyz water_id0_a.xyz
    57 check_command_output $srcpath $srcfile "twowater.xyz" "-I --select-all-molecules --unselect-molecule-by-order 1 --undo -s twowater.xyz"
    58 check_command_output $srcpath $srcfile "twowater.xyz" "-I --select-all-molecules --unselect-molecule-by-order 2 --undo -s twowater.xyz"
    59 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-all-molecules --unselect-molecule-by-order 1 --undo --redo -s water_id1.xyz"
    60 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-all-molecules --unselect-molecule-by-order 2 --undo --redo -s water_id0.xyz"
    61 mv water_id0.xyz water_id0_b.xyz
    62 mv water_id1.xyz water_id1_b.xyz
    63 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id0_a.xyz water_id0_b.xyz], 0, [ignore], [ignore])
    64 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id1_a.xyz water_id1_b.xyz], 0, [ignore], [ignore])
    65 AT_CLEANUP
    66 
    67 AT_SETUP([Unselection - Molecule by order, backward])
    68 AT_KEYWORDS([selection,molecule])
    69 # some variables before
    70 srcpath="Selection/Molecules/MoleculeByOrder"
    71 srcfile=twowater.xyz
    72 m4_include(CheckCommand.sh)
    73 # the tests
    74 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-all-molecules --unselect-molecule-by-order -2 -s water_id1.xyz"
    75 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-all-molecules --unselect-molecule-by-order -1 -s water_id0.xyz"
    76 mv water_id1.xyz water_id1_a.xyz
    77 mv water_id0.xyz water_id0_a.xyz
    78 check_command_output $srcpath $srcfile "twowater.xyz" "-I --select-all-molecules --unselect-molecule-by-order -2 --undo -s twowater.xyz"
    79 check_command_output $srcpath $srcfile "twowater.xyz" "-I --select-all-molecules --unselect-molecule-by-order -1 --undo -s twowater.xyz"
    80 check_command_output $srcpath $srcfile "water_id1.xyz" "-I --select-all-molecules --unselect-molecule-by-order -2 --undo --redo -s water_id1.xyz"
    81 check_command_output $srcpath $srcfile "water_id0.xyz" "-I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s water_id0.xyz"
    82 mv water_id0.xyz water_id0_b.xyz
    83 mv water_id1.xyz water_id1_b.xyz
    84 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id0_a.xyz water_id0_b.xyz], 0, [ignore], [ignore])
    85 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id1_a.xyz water_id1_b.xyz], 0, [ignore], [ignore])
    86 AT_CLEANUP
     138
     139regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     140srcfile=twowater.xyz
     141testfile=test.xyz
     142targetfile=water_id1.xyz
     143AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     144AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr])
     145AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     146
     147regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     148srcfile=twowater.xyz
     149testfile=test.xyz
     150targetfile=water_id0.xyz
     151AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     152AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])
     153AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     154
     155AT_CLEANUP
     156
     157
     158AT_SETUP([Unselection - Molecule by order, forward with Undo])
     159AT_KEYWORDS([selection,molecule])
     160
     161regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     162srcfile=twowater.xyz
     163testfile=test.xyz
     164targetfile=twowater.xyz
     165AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     166AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr])
     167AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     168
     169regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     170srcfile=twowater.xyz
     171testfile=test.xyz
     172targetfile=twowater.xyz
     173AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     174AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])
     175AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     176
     177AT_CLEANUP
     178
     179
     180AT_SETUP([Unselection - Molecule by order, forward with Redo])
     181AT_KEYWORDS([selection,molecule])
     182
     183regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     184srcfile=twowater.xyz
     185testfile=test.xyz
     186targetfile=water_id1.xyz
     187AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     188AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     189AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     190
     191regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     192srcfile=twowater.xyz
     193testfile=test.xyz
     194targetfile=water_id0.xyz
     195AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     196AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     197AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     198
     199AT_CLEANUP
     200
     201
     202AT_SETUP([Selection - Molecule by order, backward])
     203AT_KEYWORDS([selection,molecule])
     204
     205regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     206srcfile=twowater.xyz
     207testfile=test.xyz
     208targetfile=water_id1.xyz
     209AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     210AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr])
     211AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     212
     213regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     214srcfile=twowater.xyz
     215testfile=test.xyz
     216targetfile=water_id0.xyz
     217AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     218AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])
     219AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     220
     221AT_CLEANUP
     222
     223
     224AT_SETUP([Selection - Molecule by order, backward with Undo])
     225AT_KEYWORDS([selection,molecule])
     226
     227regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     228srcfile=twowater.xyz
     229testfile=test.xyz
     230targetfile=twowater.xyz
     231AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     232AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr])
     233AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     234
     235regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     236srcfile=twowater.xyz
     237testfile=test.xyz
     238targetfile=twowater.xyz
     239AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     240AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])
     241AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     242
     243AT_CLEANUP
     244
     245
     246AT_SETUP([Selection - Molecule by order, backward with Redo])
     247AT_KEYWORDS([selection,molecule])
     248
     249regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     250srcfile=twowater.xyz
     251testfile=test.xyz
     252targetfile=water_id1.xyz
     253AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     254AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     255AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     256
     257regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     258srcfile=twowater.xyz
     259testfile=test.xyz
     260targetfile=water_id0.xyz
     261AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     262AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     263AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     264
     265AT_CLEANUP

  • tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at

    r93eb00 r7c958e  
    33AT_SETUP([Selection - Molecules by atom selection])
    44AT_KEYWORDS([selection,molecule])
    5 # some variables before
    6 srcpath="Selection/Molecules/MoleculeOfAtom"
     5
     6regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    77srcfile=box.xyz
    8 m4_include(CheckCommand.sh)
    9 # the tests
    10 check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules -s water.xyz"
    11 mv water.xyz water_a.xyz
    12 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo -s empty.xyz"
    13 check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s water.xyz"
    14 mv water.xyz water_b.xyz
    15 AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
     8testfile=test.xyz
     9targetfile=water.xyz
     10AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     11AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules -s $targetfile], 0, [stdout], [stderr])
     12AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     13
    1614AT_CLEANUP
     15
     16
     17AT_SETUP([Selection - Molecules by atom selection with Undo])
     18AT_KEYWORDS([selection,molecule])
     19
     20regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
     21srcfile=box.xyz
     22testfile=test.xyz
     23targetfile=empty.xyz
     24AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     25AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])
     26AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     27
     28AT_CLEANUP
     29
     30
     31AT_SETUP([Selection - Molecules by atom selection with Redo])
     32AT_KEYWORDS([selection,molecule])
     33
     34regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
     35srcfile=box.xyz
     36testfile=test.xyz
     37targetfile=water.xyz
     38AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     39AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
     40AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     41
     42AT_CLEANUP
     43
    1744
    1845AT_SETUP([Unselection - Molecules by atom selection])
    1946AT_KEYWORDS([selection,molecule])
    20 # some variables before
    21 srcpath="Selection/Molecules/MoleculeOfAtom"
     47
     48regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    2249srcfile=box.xyz
    23 m4_include(CheckCommand.sh)
    24 # the tests
    25 check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s water_missing.xyz"
    26 mv water_missing.xyz water_missing_a.xyz
    27 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s box.xyz"
    28 check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s water_missing.xyz"
    29 mv water_missing.xyz water_missing_b.xyz
    30 AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
     50testfile=test.xyz
     51targetfile=water_missing.xyz
     52AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     53AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s $targetfile], 0, [stdout], [stderr])
     54AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     55
    3156AT_CLEANUP
     57
     58
     59AT_SETUP([Unselection - Molecules by atom selection with Undo])
     60AT_KEYWORDS([selection,molecule])
     61
     62regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
     63srcfile=box.xyz
     64testfile=test.xyz
     65targetfile=box.xyz
     66AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     67AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])
     68AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     69
     70AT_CLEANUP
     71
     72
     73AT_SETUP([Unselection - Molecules by atom selection with Redo])
     74AT_KEYWORDS([selection,molecule])
     75
     76regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
     77srcfile=box.xyz
     78testfile=test.xyz
     79targetfile=water_missing.xyz
     80AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     81AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
     82AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
     83
     84AT_CLEANUP
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