Changeset d70fff


Ignore:
Timestamp:
Sep 22, 2011, 12:47:19 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:
f2872a
Parents:
7c958e
git-author:
Frederik Heber <heber@…> (04/27/11 17:12:12)
git-committer:
Frederik Heber <heber@…> (09/22/11 12:47:19)
Message:

Split off Unselections from selections in Selection/Molecules.

  • each testsuite*.at file now just has a single test (including undo/redo).
  • renamed testsuite*.at files: added missing "select-" such that full action name is contained in filename.
Location:
tests/regression
Files:
9 added
1 deleted
2 edited
5 moved

Legend:

Unmodified
Added
Removed

  • tests/regression/Makefile.am

    r7c958e rd70fff  
    121121        $(srcdir)/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at \
    122122        $(srcdir)/Selection/Molecules/testsuite-selection-molecules.at \
    123         $(srcdir)/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at \
     123        $(srcdir)/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at \
     124        $(srcdir)/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at \
    124125        $(srcdir)/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at \
    125         $(srcdir)/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at \
    126         $(srcdir)/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at \
    127         $(srcdir)/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at \
    128         $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at \
    129         $(srcdir)/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at \
     126        $(srcdir)/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at \
     127        $(srcdir)/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at \
     128        $(srcdir)/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at \
     129        $(srcdir)/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at \
     130        $(srcdir)/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at \
     131        $(srcdir)/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at \
     132        $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at \
     133        $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at \
     134        $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at \
     135        $(srcdir)/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at \
     136        $(srcdir)/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at \
     137        $(srcdir)/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at \
    130138        $(srcdir)/Tesselation/testsuite-tesselation.at \
    131139        $(srcdir)/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at \

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

    r7c958e rd70fff  
    11### 3. (un)select molecules by formula
    2 
    3 
    4 AT_SETUP([Selection - Molecule by formula])
    5 AT_KEYWORDS([selection,molecule])
    6 
    7 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    8 srcfile=mix.xyz
    9 testfile=test.xyz
    10 targetfile=water.xyz
    11 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    12 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
    13 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    14 
    15 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    16 srcfile=mix.xyz
    17 testfile=test.xyz
    18 targetfile=ethanol.xyz
    19 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    20 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
    21 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    22 
    23 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    24 srcfile=mix.xyz
    25 testfile=test.xyz
    26 targetfile=benzene.xyz
    27 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    28 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
    29 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    30 
    31 AT_CLEANUP
    32 
    33 
    34 AT_SETUP([Selection - Molecule by formula with Undo])
    35 AT_KEYWORDS([selection,molecule])
    36 
    37 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    38 srcfile=mix.xyz
    39 testfile=test.xyz
    40 targetfile=empty.xyz
    41 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    42 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
    43 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    44 
    45 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    46 srcfile=mix.xyz
    47 testfile=test.xyz
    48 targetfile=empty.xyz
    49 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    50 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
    51 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    52 
    53 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    54 srcfile=mix.xyz
    55 testfile=test.xyz
    56 targetfile=empty.xyz
    57 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    58 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
    59 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    60 
    61 AT_CLEANUP
    62 
    63 
    64 AT_SETUP([Selection - Molecule by formula with Redo])
    65 AT_KEYWORDS([selection,molecule])
    66 
    67 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    68 srcfile=mix.xyz
    69 testfile=test.xyz
    70 targetfile=water.xyz
    71 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    72 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
    73 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    74 
    75 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    76 srcfile=mix.xyz
    77 testfile=test.xyz
    78 targetfile=ethanol.xyz
    79 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    80 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
    81 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    82 
    83 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
    84 srcfile=mix.xyz
    85 testfile=test.xyz
    86 targetfile=benzene.xyz
    87 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    88 AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
    89 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    90 
    91 AT_CLEANUP
    922
    933

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

    r7c958e rd70fff  
    1 ### 4. (un)select molecules by id
     1### (un)select molecules by order
    22
    33
    4 AT_SETUP([Selection - Molecule by id])
     4AT_SETUP([Selection - Molecule by order, backward])
    55AT_KEYWORDS([selection,molecule])
    66
    7 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    8 srcfile=box.xyz
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     8srcfile=twowater.xyz
    99testfile=test.xyz
    10 targetfile=water_id4.xyz
     10targetfile=water_id0.xyz
    1111AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    12 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 -s $targetfile], 0, [stdout], [stderr])
     12AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 -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 -1 -s $targetfile], 0, [stdout], [stderr])
    1321AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    1422
    … …  
    1624
    1725
    18 AT_SETUP([Selection - Molecule by id with Undo])
     26AT_SETUP([Selection - Molecule by order, backward with Undo])
    1927AT_KEYWORDS([selection,molecule])
    2028
    21 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    22 srcfile=box.xyz
     29regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     30srcfile=twowater.xyz
    2331testfile=test.xyz
    2432targetfile=empty.xyz
    2533AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    26 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --undo -s $targetfile], 0, [stdout], [stderr])
     34AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 --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 -1 --undo -s $targetfile], 0, [stdout], [stderr])
    2743AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    2844
    … …  
    3046
    3147
    32 AT_SETUP([Selection - Molecule by id with Redo])
     48AT_SETUP([Selection - Molecule by order, backward with Redo])
    3349AT_KEYWORDS([selection,molecule])
    3450
    35 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    36 srcfile=box.xyz
     51regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     52srcfile=twowater.xyz
    3753testfile=test.xyz
    38 targetfile=water_id4.xyz
     54targetfile=water_id0.xyz
    3955AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    40 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     56AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 --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 -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
    4165AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    4266
    4367AT_CLEANUP
    4468
    45 
    46 AT_SETUP([Unselection - Molecule by id])
    47 AT_KEYWORDS([selection,molecule])
    48 
    49 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    50 srcfile=box.xyz
    51 testfile=test.xyz
    52 targetfile=id4_missing.xyz
    53 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    54 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 -s $targetfile], 0, [stdout], [stderr])
    55 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    56 
    57 AT_CLEANUP
    58 
    59 
    60 AT_SETUP([Unselection - Molecule by id with Undo])
    61 AT_KEYWORDS([selection,molecule])
    62 
    63 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    64 srcfile=box.xyz
    65 testfile=test.xyz
    66 targetfile=box.xyz
    67 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    68 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo -s $targetfile], 0, [stdout], [stderr])
    69 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    70 
    71 AT_CLEANUP
    72 
    73 
    74 AT_SETUP([Unselection - Molecule by id with Redo])
    75 AT_KEYWORDS([selection,molecule])
    76 
    77 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
    78 srcfile=box.xyz
    79 testfile=test.xyz
    80 targetfile=id4_missing.xyz
    81 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    82 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
    83 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    84 
    85 AT_CLEANUP

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

    r7c958e rd70fff  
    1 ### 5. (un)select molecule by name
     1### (un)select molecules by order
    22
    3 AT_SETUP([Selection - Molecules by name])
     3
     4AT_SETUP([Selection - Molecule by order, forward])
    45AT_KEYWORDS([selection,molecule])
    56
    6 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    7 srcfile=test.xyz
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     8srcfile=twowater.xyz
    89testfile=test.xyz
    9 targetfile=water.xyz
     10targetfile=water_id0.xyz
    1011AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    11 AT_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([../../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])
    1221AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    1322
    … …  
    1524
    1625
    17 AT_SETUP([Selection - Molecules by name with Undo])
     26AT_SETUP([Selection - Molecule by order, forward with Undo])
    1827AT_KEYWORDS([selection,molecule])
    1928
    20 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    21 srcfile=test.xyz
     29regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     30srcfile=twowater.xyz
    2231testfile=test.xyz
    2332targetfile=empty.xyz
    2433AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    25 AT_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])
     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])
    2643AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    2744
    … …  
    2946
    3047
    31 AT_SETUP([Selection - Molecules by name with Redo])
     48AT_SETUP([Selection - Molecule by order, forward with Redo])
    3249AT_KEYWORDS([selection,molecule])
    3350
    34 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    35 srcfile=test.xyz
     51regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     52srcfile=twowater.xyz
    3653testfile=test.xyz
    37 targetfile=water.xyz
     54targetfile=water_id0.xyz
    3855AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    39 AT_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])
     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])
    4065AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    4166
    4267AT_CLEANUP
    43 
    44 
    45 AT_SETUP([Unselection - Molecules by name])
    46 AT_KEYWORDS([selection,molecule])
    47 
    48 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    49 srcfile=test.xyz
    50 testfile=test.xyz
    51 targetfile=empty.xyz
    52 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    53 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" -s $targetfile], 0, [stdout], [stderr])
    54 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    55 
    56 AT_CLEANUP
    57 
    58 
    59 AT_SETUP([Unselection - Molecules by name with Undo])
    60 AT_KEYWORDS([selection,molecule])
    61 
    62 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    63 srcfile=test.xyz
    64 testfile=test.xyz
    65 targetfile=water.xyz
    66 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    67 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" --undo -s $targetfile], 0, [stdout], [stderr])
    68 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    69 
    70 AT_CLEANUP
    71 
    72 
    73 AT_SETUP([Unselection - Molecules by name with Redo])
    74 AT_KEYWORDS([selection,molecule])
    75 
    76 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
    77 srcfile=test.xyz
    78 testfile=test.xyz
    79 targetfile=empty.xyz
    80 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    81 AT_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])
    82 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    83 
    84 AT_CLEANUP

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

    r7c958e rd70fff  
    1 ### 1. (un)select all molecules
     1### (un)select molecules by order
    22
    33
    4 AT_SETUP([Selection - All Molecules])
     4AT_SETUP([Unselection - Molecule by order, backward])
    55AT_KEYWORDS([selection,molecule])
    66
    7 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    8 srcfile=box.xyz
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     8srcfile=twowater.xyz
    99testfile=test.xyz
    10 targetfile=box.xyz
     10targetfile=water_id1.xyz
    1111AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    12 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules -s $targetfile], 0, [stdout], [stderr])
     12AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 -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_id0.xyz
     19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     20AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])
    1321AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    1422
    … …  
    1624
    1725
    18 AT_SETUP([Selection - All Molecules with Undo])
     26AT_SETUP([Unselection - Molecule by order, backward with Undo])
    1927AT_KEYWORDS([selection,molecule])
    2028
    21 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    22 srcfile=box.xyz
     29regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     30srcfile=twowater.xyz
    2331testfile=test.xyz
    24 targetfile=empty.xyz
     32targetfile=twowater.xyz
    2533AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    26 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --undo -s $targetfile], 0, [stdout], [stderr])
     34AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --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=twowater.xyz
     41AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     42AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])
    2743AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    2844
    … …  
    3046
    3147
    32 AT_SETUP([Selection - All Molecules with Redo])
     48AT_SETUP([Unselection - Molecule by order, backward with Redo])
    3349AT_KEYWORDS([selection,molecule])
    3450
    35 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    36 srcfile=box.xyz
     51regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     52srcfile=twowater.xyz
    3753testfile=test.xyz
    38 targetfile=box.xyz
     54targetfile=water_id1.xyz
    3955AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    40 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
     56AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --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_id0.xyz
     63AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     64AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
    4165AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    4266
    4367AT_CLEANUP
    44 
    45 
    46 AT_SETUP([Unselection - All Molecules])
    47 AT_KEYWORDS([selection,molecule])
    48 
    49 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    50 srcfile=box.xyz
    51 testfile=test.xyz
    52 targetfile=empty.xyz
    53 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    54 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-all-molecules -s $targetfile], 0, [stdout], [stderr])
    55 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    56 
    57 AT_CLEANUP
    58 
    59 
    60 AT_SETUP([Unselection - All Molecules with Undo])
    61 AT_KEYWORDS([selection,molecule])
    62 
    63 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    64 srcfile=box.xyz
    65 testfile=test.xyz
    66 targetfile=box.xyz
    67 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    68 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-all-molecules --undo -s $targetfile], 0, [stdout], [stderr])
    69 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    70 
    71 AT_CLEANUP
    72 
    73 
    74 AT_SETUP([Unselection - All Molecules with Redo])
    75 AT_KEYWORDS([selection,molecule])
    76 
    77 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
    78 srcfile=box.xyz
    79 testfile=test.xyz
    80 targetfile=empty.xyz
    81 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    82 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
    83 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    84 
    85 AT_CLEANUP

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

    r7c958e rd70fff  
    1 ### 6. (un)select molecule from atom selection
     1### (un)select molecules by order
    22
    3 AT_SETUP([Selection - Molecules by atom selection])
     3
     4AT_SETUP([Unselection - Molecule by order, forward])
    45AT_KEYWORDS([selection,molecule])
    56
    6 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    7 srcfile=box.xyz
     7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     8srcfile=twowater.xyz
    89testfile=test.xyz
    9 targetfile=water.xyz
     10targetfile=water_id1.xyz
    1011AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    11 AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules -s $targetfile], 0, [stdout], [stderr])
     12AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-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_id0.xyz
     19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     20AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])
    1221AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    1322
    … …  
    1524
    1625
    17 AT_SETUP([Selection - Molecules by atom selection with Undo])
     26AT_SETUP([Unselection - Molecule by order, forward with Undo])
    1827AT_KEYWORDS([selection,molecule])
    1928
    20 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    21 srcfile=box.xyz
     29regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     30srcfile=twowater.xyz
    2231testfile=test.xyz
    23 targetfile=empty.xyz
     32targetfile=twowater.xyz
    2433AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    25 AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])
     34AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-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=twowater.xyz
     41AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     42AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])
    2643AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    2744
    … …  
    2946
    3047
    31 AT_SETUP([Selection - Molecules by atom selection with Redo])
     48AT_SETUP([Unselection - Molecule by order, forward with Redo])
    3249AT_KEYWORDS([selection,molecule])
    3350
    34 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    35 srcfile=box.xyz
     51regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
     52srcfile=twowater.xyz
    3653testfile=test.xyz
    37 targetfile=water.xyz
     54targetfile=water_id1.xyz
    3855AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    39 AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
     56AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-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_id0.xyz
     63AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
     64AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
    4065AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    4166
    4267AT_CLEANUP
    4368
    44 
    45 AT_SETUP([Unselection - Molecules by atom selection])
    46 AT_KEYWORDS([selection,molecule])
    47 
    48 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    49 srcfile=box.xyz
    50 testfile=test.xyz
    51 targetfile=water_missing.xyz
    52 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    53 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s $targetfile], 0, [stdout], [stderr])
    54 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    55 
    56 AT_CLEANUP
    57 
    58 
    59 AT_SETUP([Unselection - Molecules by atom selection with Undo])
    60 AT_KEYWORDS([selection,molecule])
    61 
    62 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    63 srcfile=box.xyz
    64 testfile=test.xyz
    65 targetfile=box.xyz
    66 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    67 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])
    68 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    69 
    70 AT_CLEANUP
    71 
    72 
    73 AT_SETUP([Unselection - Molecules by atom selection with Redo])
    74 AT_KEYWORDS([selection,molecule])
    75 
    76 regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
    77 srcfile=box.xyz
    78 testfile=test.xyz
    79 targetfile=water_missing.xyz
    80 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    81 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
    82 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    83 
    84 AT_CLEANUP

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

    r7c958e rd70fff  
    44
    55# (un)select all molecules
    6 m4_include(Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at)
     6m4_include(Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at)
     7m4_include(Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at)
    78
    89# clear molecule selection
    … …  
    1011
    1112# (un)select molecules by formula
    12 m4_include(Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at)
     13m4_include(Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at)
     14m4_include(Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at)
    1315
    1416# (un)select molecule by id
    15 m4_include(Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at)
     17m4_include(Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at)
     18m4_include(Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at)
    1619
    1720# (un)select molecule by name
    18 m4_include(Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at)
     21m4_include(Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at)
     22m4_include(Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at)
    1923
    2024# (un)select molecule by order
    21 m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at)
     25m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at)
     26m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at)
     27m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at)
     28m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at)
    2229
    2330# (un)select molecule from atom selection
    24 m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at)
     31m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at)
     32m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at)
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