source: tests/GuiChecks/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at@ 33e801

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 33e801 was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • Property mode set to 100644
File size: 11.0 KB
RevLine 
[dd6c07]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### Rotate around origin
19
20AT_SETUP([Molecules - Rotate around origin])
21AT_KEYWORDS([molecules rotate-around-origin])
22
23file=test.xyz
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
30
31file=test.xyz
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
33AT_CHECK([chmod u+w $file], 0)
34AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
35AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
36AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
37AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
38
39file=test.xyz
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
41AT_CHECK([chmod u+w $file], 0)
42AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
43AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
44AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
45AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
46AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
47
48file=test.xyz
49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
50AT_CHECK([chmod u+w $file], 0)
51AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
52AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
53AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
54AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
55
56AT_CLEANUP
57
58
59AT_SETUP([Molecules - Rotate around origin with Undo])
60AT_KEYWORDS([molecules rotate-around-origin undo])
61
62file=test.xyz
63AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
64AT_CHECK([chmod u+w $file], 0)
65AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
66AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
67AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
68AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
69
70file=test.xyz
71AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
72AT_CHECK([chmod u+w $file], 0)
73AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
74AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
75AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
76AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
77
78file=test.xyz
79AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
80AT_CHECK([chmod u+w $file], 0)
81AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
82AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
83AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
84AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
85
86file=test.xyz
87AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
88AT_CHECK([chmod u+w $file], 0)
89AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
90AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
91AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
92AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
93
94AT_CLEANUP
95
96
97AT_SETUP([Molecules - Rotate around origin with Redo])
98AT_KEYWORDS([molecules rotate-around-origin redo])
99
100file=test.xyz
101AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
102AT_CHECK([chmod u+w $file], 0)
103AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
104AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
105AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
106AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
107
108file=test.xyz
109AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
110AT_CHECK([chmod u+w $file], 0)
111AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
112AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
113AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
114AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
115
116file=test.xyz
117AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
118AT_CHECK([chmod u+w $file], 0)
119AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
120AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
121AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
122AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
123AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
124
125file=test.xyz
126AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
127AT_CHECK([chmod u+w $file], 0)
128AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-around-origin.py --session-type python], 0, [stdout], [stderr])
129AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-origin.py >session-molecules-rotate-around-origin_new.py], 0, [ignore], [ignore])
130AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-origin_new.py], 0, [stdout], [stderr])
131AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
132
133AT_CLEANUP
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