source: tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at@ 7a51be

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 v1.0.10
Last change on this file since 7a51be was 23d7ff, checked in by Frederik Heber <heber@…>, 14 years ago

Added default rotation angles to (Not)AllAtomsInsideCuboidAction.

  • also added check to Action cstor such that options for different Actions still have type, same short form, and default value.
  • TEST: Selection/Atoms/AllAtomsInsideCuboid - new regression test with defaults.
  • Property mode set to 100644
File size: 6.0 KB
RevLine 
[512f85]1### 2. (un)select all atoms inside cuboid
2
3AT_SETUP([Selection - All atoms inside cuboid])
4AT_KEYWORDS([selection,cuboid])
5file=allatomsoutsidecuboid.xyz
[b9bfa6]6AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[512f85]7AT_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])
[b9bfa6]8AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
9AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[512f85]10AT_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]11AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
12AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[512f85]13AT_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])
[b9bfa6]14AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
[512f85]15# check size of cuboid
16AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
17AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
18AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
19AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
20AT_CHECK([fgrep "838" stdout], 0, [ignore], [ignore])
21AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
22AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
23AT_CLEANUP
24
[23d7ff]25AT_SETUP([Selection - All atoms inside cuboid with defaults])
26AT_KEYWORDS([selection,cuboid])
27file=allatomsoutsidecuboid.xyz
28AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
29AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" -r], 0, [stdout], [stderr])
30AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
32AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo -r], 0, [stdout], [stderr])
33AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
35AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo --redo -r], 0, [stdout], [stderr])
36AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
37# check size of cuboid
38AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
39AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
40AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
41AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
42AT_CHECK([fgrep "838" stdout], 0, [ignore], [ignore])
43AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
44AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
45AT_CLEANUP
46
[512f85]47AT_SETUP([Unselection - All atoms inside cuboid])
48AT_KEYWORDS([selection,cuboid])
49file=allatomsinsidecuboid.xyz
[b9bfa6]50AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[512f85]51AT_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])
[b9bfa6]52AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[512f85]54AT_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]55AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore])
56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
[512f85]57AT_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])
[b9bfa6]58AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
[512f85]59# check size of cuboid
60AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
61AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
62AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
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 "193" stdout], 0, [ignore], [ignore])
65AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) && ($3 > 10) && ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
66AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
67AT_CLEANUP
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