source: tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at@ ebc499

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 ebc499 was 61c364, checked in by Frederik Heber <heber@…>, 13 years ago

Added AtomOrderDescription along with SelectionAtomByOrder.
  • Property mode set to 100644
File size: 3.6 KB
Line 
1### 6. (un)select atom by order
2
3AT_SETUP([Selection - atom with specific order])
4AT_KEYWORDS([selection order atom select-atom-by-order])
5# go through all possible orders (0-7) and removed
6i=1
7while test $i -le 8; do
8 let id=$i-1
9 file=id${id}_missing.xyz
10 # normal
11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
12 AT_CHECK([chmod u+w $file], 0)
13 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} -r], [], [ignore], [ignore])
14 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
15 ((i+=1))
16done
17# go through all possible orders (0-7) and removed
18i=1
19while test $i -le 8; do
20 let id=8-$i
21 file=id${id}_missing.xyz
22 # normal
23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
24 AT_CHECK([chmod u+w $file], 0)
25 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} -r], [], [ignore], [ignore])
26 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
27 ((i+=1))
28done
29AT_CLEANUP
30
31
32AT_SETUP([Selection - atom with specific order with Undo])
33AT_KEYWORDS([selection order atom select-atom-by-order undo])
34# go through all possible ids (0-7) and removed
35i=1
36while test $i -le 8; do
37 let id=$i-1
38 file=id${id}_missing.xyz
39 # undo
40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
41 AT_CHECK([chmod u+w $file], 0)
42 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo -r], [], [ignore], [ignore])
43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
44 ((i+=1))
45done
46# go reverse through all possible ids (0-7) and removed
47i=1
48while test $i -le 8; do
49 let id=8-$i
50 file=id${id}_missing.xyz
51 # undo
52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
53 AT_CHECK([chmod u+w $file], 0)
54 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} --undo -r], [], [ignore], [ignore])
55 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
56 ((i+=1))
57done
58AT_CLEANUP
59
60
61AT_SETUP([Selection - atom with specific order with Redo])
62AT_KEYWORDS([selection order atom select-atom-by-order redo])
63# go through all possible ids (0-7) and removed
64i=1
65while test $i -le 8; do
66 let id=$i-1
67 file=id${id}_missing.xyz
68 # redo
69 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
70 AT_CHECK([chmod u+w $file], 0)
71 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo --redo -r], [], [ignore], [ignore])
72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
73 ((i+=1))
74done
75# go reverse through all possible ids (0-7) and removed
76i=1
77while test $i -le 8; do
78 let id=8-$i
79 file=id${id}_missing.xyz
80 # redo
81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
82 AT_CHECK([chmod u+w $file], 0)
83 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} --undo --redo -r], [], [ignore], [ignore])
84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
85 ((i+=1))
86done
87AT_CLEANUP
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