Context Navigation

testsuite-selection-atoms-inside-sphere.at@ 7c958e

Visit:

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):

new ActionExceptions, specifically ActionFailureException.
Action::call() throws ActionFailureException when returned state_ptr equals failure.
ActionHistory::undoLast(), ::redoLast() also throw when returning state_ptr equals failure.
doUI() checks for thrownActionFailureException and sets World's ExitFlag to 5.
the following Actions have canUndo/shouldUndo now true (although Undo/Redo return Action::failure):
the following Action's regression tests have been corrected when Undo/Redo capability was already present (e.g. empty.conf created for Undo case):
- MoleculeRotateAroundOrigin
- MoleculeRotateAroundSelf
- MoleculeRotateToPrincipalAxisSystem
- MoleculeTranslation (also for periodic)
- MpqcParser
- PcpParser
- PdbParser
- TremoloParser
- XyzParser
FindNonConvexBorder(): status was always returned as false as all CheckListOfBaselines() had been commented out.

Property mode set to 100644

File size: 4.7 KB

Rev	Line
[512f85]	1	### 3. (un)select all atoms inside sphere
	2
	3	AT_SETUP([Selection - All atoms inside sphere])
	4	AT_KEYWORDS([selection,sphere])
[23b0c2]	5
[512f85]	6	file=allatomsoutsidesphere.xyz
[b9bfa6]	7	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
[23b0c2]	8	AT_CHECK([chmod u+w $file], 0)
[512f85]	9	AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
[23b0c2]	10	AT_CHECK([diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
	11
[e69c87]	12	# check size of sphere
	13	AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
	14	AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
	15	AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
	16	AT_CHECK([cat < $file \| awk -F" " '{ if (($2-10)($2-10)+($3-10)($3-10)+($4-10)*($4-10) > 100) print $1,$2,$3,$4;}' \| wc -l], 0, [stdout], [ignore])
	17	AT_CHECK([fgrep "507" stdout], 0, [ignore], [ignore])
	18	AT_CHECK([cat < $file \| awk -F" " '{ if (($2-10)($2-10)+($3-10)($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' \| wc -l], 0, [stdout], [ignore])
	19	AT_CHECK([fgrep "0" stdout], 0, [ignore], [ignore])
	20
	21	AT_CLEANUP
	22
	23
	24	AT_SETUP([Selection - All atoms inside sphere with Undo])
	25	AT_KEYWORDS([selection,sphere])
	26
[23b0c2]	27	file=allatomsoutsidesphere.xyz
[b9bfa6]	28	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
[23b0c2]	29	AT_CHECK([chmod u+w $file], 0)
[512f85]	30	AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
[b9bfa6]	31	AT_CHECK([diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore])
[23b0c2]	32
[e69c87]	33	AT_CLEANUP
	34
	35
	36	AT_SETUP([Selection - All atoms inside sphere with Redo])
	37	AT_KEYWORDS([selection,sphere])
	38
[23b0c2]	39	file=allatomsoutsidesphere.xyz
[b9bfa6]	40	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
[23b0c2]	41	AT_CHECK([chmod u+w $file], 0)
[512f85]	42	AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
[23b0c2]	43	AT_CHECK([diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
	44
[512f85]	45	AT_CLEANUP
	46
[23b0c2]	47
	48
[512f85]	49	AT_SETUP([Unselection - All atoms inside sphere])
	50	AT_KEYWORDS([selection,sphere])
[23b0c2]	51
[512f85]	52	file=allatomsinsidesphere.xyz
[b9bfa6]	53	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
[23b0c2]	54	AT_CHECK([chmod u+w $file], 0)
[512f85]	55	AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
[23b0c2]	56	AT_CHECK([diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
	57
[e69c87]	58	# check size of sphere
	59	AT_SKIP_IF([! awk '' < /dev/null]) # check whether cat is there
	60	AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether awk is there
	61	AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
	62	AT_CHECK([cat < $file \| awk -F" " '{ if (($2-10)($2-10)+($3-10)($3-10)+($4-10)*($4-10) > 100) print $1,$2,$3,$4;}' \| wc -l], 0, [stdout], [ignore])
	63	AT_CHECK([fgrep "2" stdout], 0, [ignore], [ignore])
	64	AT_CHECK([cat < $file \| awk -F" " '{ if (($2-10)($2-10)+($3-10)($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' \| wc -l], 0, [stdout], [ignore])
	65	AT_CHECK([fgrep "524" stdout], 0, [ignore], [ignore])
	66
	67	AT_CLEANUP
	68
	69
	70	AT_SETUP([Unselection - All atoms inside sphere with Undo])
	71	AT_KEYWORDS([selection,sphere])
	72
[23b0c2]	73	file=allatomsinsidesphere.xyz
[b9bfa6]	74	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
[23b0c2]	75	AT_CHECK([chmod u+w $file], 0)
[512f85]	76	AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
[b9bfa6]	77	AT_CHECK([diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
[23b0c2]	78
[e69c87]	79	AT_CLEANUP
	80
	81
	82	AT_SETUP([Unselection - All atoms inside sphere with Redo])
	83	AT_KEYWORDS([selection,sphere])
	84
[23b0c2]	85	file=allatomsinsidesphere.xyz
[b9bfa6]	86	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
[23b0c2]	87	AT_CHECK([chmod u+w $file], 0)
[512f85]	88	AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
[23b0c2]	89	AT_CHECK([diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
	90
[512f85]	91	AT_CLEANUP

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format