source: tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at@ 7c958e

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
Last change on this file since 7c958e was e69c87, checked in by Frederik Heber <heber@…>, 14 years ago

Splitted off Undo and Redo parts into own tests (3-step rule).

  • this way tests are cleaner as there are no old files left.
  • added lots of Undos/Redos.

Corrected all failing regression tests (of these new Undos/Redos):
  • Property mode set to 100644
File size: 7.2 KB
RevLine 
[512f85]1### 2. (un)select all atoms inside cuboid
2
3AT_SETUP([Selection - All atoms inside cuboid])
4AT_KEYWORDS([selection,cuboid])
[23b0c2]5
[512f85]6file=allatomsoutsidecuboid.xyz
[b9bfa6]7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]8AT_CHECK([chmod u+w $file], 0)
[512f85]9AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr])
[23b0c2]10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
11
[e69c87]12# check size of cuboid
13AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
14AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
15AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
16AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
17AT_CHECK([fgrep "838" stdout], 0, [ignore], [ignore])
18AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
19AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
20
21AT_CLEANUP
22
23
24AT_SETUP([Selection - All atoms inside cuboid with Undo])
25AT_KEYWORDS([selection,cuboid])
26
[23b0c2]27file=allatomsoutsidecuboid.xyz
[b9bfa6]28AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]29AT_CHECK([chmod u+w $file], 0)
[512f85]30AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo -r], 0, [stdout], [stderr])
[b9bfa6]31AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
[23b0c2]32
[e69c87]33AT_CLEANUP
34
35
36AT_SETUP([Selection - All atoms inside cuboid with Redo])
37AT_KEYWORDS([selection,cuboid])
38
[23b0c2]39file=allatomsoutsidecuboid.xyz
[b9bfa6]40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]41AT_CHECK([chmod u+w $file], 0)
[512f85]42AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo --redo -r], 0, [stdout], [stderr])
[23b0c2]43AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
44
[e69c87]45
46AT_CLEANUP
47
48
49AT_SETUP([Selection - All atoms inside cuboid with defaults])
50AT_KEYWORDS([selection,cuboid])
51
52file=allatomsoutsidecuboid.xyz
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
54AT_CHECK([chmod u+w $file], 0)
55AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" -r], 0, [stdout], [stderr])
56AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
57
[512f85]58# check size of cuboid
59AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
60AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
61AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
62AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
63AT_CHECK([fgrep "838" stdout], 0, [ignore], [ignore])
64AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
65AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
[23b0c2]66
[512f85]67AT_CLEANUP
68
[23b0c2]69
[e69c87]70AT_SETUP([Selection - All atoms inside cuboid with defaults with Undo])
[23d7ff]71AT_KEYWORDS([selection,cuboid])
[23b0c2]72
73file=allatomsoutsidecuboid.xyz
[23d7ff]74AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]75AT_CHECK([chmod u+w $file], 0)
[23d7ff]76AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo -r], 0, [stdout], [stderr])
77AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
[23b0c2]78
[e69c87]79AT_CLEANUP
80
81
82AT_SETUP([Selection - All atoms inside cuboid with defaults with Redo])
83AT_KEYWORDS([selection,cuboid])
84
[23b0c2]85file=allatomsoutsidecuboid.xyz
[23d7ff]86AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]87AT_CHECK([chmod u+w $file], 0)
[23d7ff]88AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo --redo -r], 0, [stdout], [stderr])
[23b0c2]89AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
90
91
[23d7ff]92AT_CLEANUP
93
[23b0c2]94
[512f85]95AT_SETUP([Unselection - All atoms inside cuboid])
96AT_KEYWORDS([selection,cuboid])
[23b0c2]97
[512f85]98file=allatomsinsidecuboid.xyz
[b9bfa6]99AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]100AT_CHECK([chmod u+w $file], 0)
[512f85]101AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr])
[23b0c2]102AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
103
[e69c87]104# check size of cuboid
105AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
106AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
107AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
108AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) || ($3 < 10) || ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
109AT_CHECK([fgrep "193" stdout], 0, [ignore], [ignore])
110AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) && ($3 > 10) && ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
111AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
112
113AT_CLEANUP
114
115
116AT_SETUP([Unselection - All atoms inside cuboid with Undo])
117AT_KEYWORDS([selection,cuboid])
118
[23b0c2]119file=allatomsinsidecuboid.xyz
[b9bfa6]120AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]121AT_CHECK([chmod u+w $file], 0)
[512f85]122AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo -r], 0, [stdout], [stderr])
[b9bfa6]123AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore])
[23b0c2]124
[e69c87]125AT_CLEANUP
126
127
128AT_SETUP([Unselection - All atoms inside cuboid with Redo])
129AT_KEYWORDS([selection,cuboid])
130
[23b0c2]131file=allatomsinsidecuboid.xyz
[b9bfa6]132AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]133AT_CHECK([chmod u+w $file], 0)
[512f85]134AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo --redo -r], 0, [stdout], [stderr])
[23b0c2]135AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
136
[512f85]137AT_CLEANUP
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