source: tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at@ b6b21a

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 b6b21a was 0d97b4, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.

  • Property mode set to 100644
File size: 4.3 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### 6. (un)select atom by order
19
20AT_SETUP([Selection - atom with specific order])
21AT_KEYWORDS([selection order atom select-atom-by-order])
22# go through all possible orders (0-7) and removed
23i=1
24while test $i -le 8; do
25 let id=$i-1
26 file=id${id}_missing.xyz
27 # normal
28 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
29 AT_CHECK([chmod u+w $file], 0)
30 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} -r], [], [ignore], [ignore])
31 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
32 ((i+=1))
33done
34# go through all possible orders (0-7) and removed
35i=1
36while test $i -le 8; do
37 let id=8-$i
38 file=id${id}_missing.xyz
39 # normal
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} -r], [], [ignore], [ignore])
43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
44 ((i+=1))
45done
46AT_CLEANUP
47
48
49AT_SETUP([Selection - atom with specific order with Undo])
50AT_KEYWORDS([selection order atom select-atom-by-order undo])
51# go through all possible ids (0-7) and removed
52i=1
53while test $i -le 8; do
54 let id=$i-1
55 file=id${id}_missing.xyz
56 # undo
57 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
58 AT_CHECK([chmod u+w $file], 0)
59 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo -r], [], [ignore], [ignore])
60 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
61 ((i+=1))
62done
63# go reverse through all possible ids (0-7) and removed
64i=1
65while test $i -le 8; do
66 let id=8-$i
67 file=id${id}_missing.xyz
68 # undo
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 -r], [], [ignore], [ignore])
72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
73 ((i+=1))
74done
75AT_CLEANUP
76
77
78AT_SETUP([Selection - atom with specific order with Redo])
79AT_KEYWORDS([selection order atom select-atom-by-order redo])
80# go through all possible ids (0-7) and removed
81i=1
82while test $i -le 8; do
83 let id=$i-1
84 file=id${id}_missing.xyz
85 # redo
86 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
87 AT_CHECK([chmod u+w $file], 0)
88 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo --redo -r], [], [ignore], [ignore])
89 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
90 ((i+=1))
91done
92# go reverse through all possible ids (0-7) and removed
93i=1
94while test $i -le 8; do
95 let id=8-$i
96 file=id${id}_missing.xyz
97 # redo
98 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
99 AT_CHECK([chmod u+w $file], 0)
100 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} --undo --redo -r], [], [ignore], [ignore])
101 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
102 ((i+=1))
103done
104AT_CLEANUP
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