source: tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at@ 23b0c2

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 23b0c2 was 23b0c2, checked in by Frederik Heber <heber@…>, 14 years ago

Restructured test*.at files: 3-step-rule.

  • three-step rule: setup, test, cleanup is now each separated by empty line.
  • test file name is (most of the time) placed into variable $file.
  • Property mode set to 100644
File size: 6.6 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
12file=allatomsoutsidecuboid.xyz
[b9bfa6]13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]14AT_CHECK([chmod u+w $file], 0)
[512f85]15AT_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]16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
[23b0c2]17
18file=allatomsoutsidecuboid.xyz
[b9bfa6]19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]20AT_CHECK([chmod u+w $file], 0)
[512f85]21AT_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]22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
23
[512f85]24# check size of cuboid
25AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
26AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
27AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
28AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
29AT_CHECK([fgrep "838" stdout], 0, [ignore], [ignore])
30AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
31AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
[23b0c2]32
[512f85]33AT_CLEANUP
34
[23b0c2]35
[23d7ff]36AT_SETUP([Selection - All atoms inside cuboid with defaults])
37AT_KEYWORDS([selection,cuboid])
[23b0c2]38
[23d7ff]39file=allatomsoutsidecuboid.xyz
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)
[23d7ff]42AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" -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
45file=allatomsoutsidecuboid.xyz
[23d7ff]46AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]47AT_CHECK([chmod u+w $file], 0)
[23d7ff]48AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo -r], 0, [stdout], [stderr])
49AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
[23b0c2]50
51file=allatomsoutsidecuboid.xyz
[23d7ff]52AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]53AT_CHECK([chmod u+w $file], 0)
[23d7ff]54AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo --redo -r], 0, [stdout], [stderr])
[23b0c2]55AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
56
[23d7ff]57# check size of cuboid
58AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
59AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
60AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
61AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
62AT_CHECK([fgrep "838" stdout], 0, [ignore], [ignore])
63AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
64AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
[23b0c2]65
[23d7ff]66AT_CLEANUP
67
[23b0c2]68
[512f85]69AT_SETUP([Unselection - All atoms inside cuboid])
70AT_KEYWORDS([selection,cuboid])
[23b0c2]71
[512f85]72file=allatomsinsidecuboid.xyz
[b9bfa6]73AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]74AT_CHECK([chmod u+w $file], 0)
[512f85]75AT_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]76AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
77
78file=allatomsinsidecuboid.xyz
[b9bfa6]79AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]80AT_CHECK([chmod u+w $file], 0)
[512f85]81AT_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]82AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore])
[23b0c2]83
84file=allatomsinsidecuboid.xyz
[b9bfa6]85AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[23b0c2]86AT_CHECK([chmod u+w $file], 0)
[512f85]87AT_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]88AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
89
[512f85]90# check size of cuboid
91AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
92AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
93AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
94AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) || ($3 < 10) || ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
95AT_CHECK([fgrep "193" stdout], 0, [ignore], [ignore])
96AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) && ($3 > 10) && ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
97AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
[23b0c2]98
[512f85]99AT_CLEANUP
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