source: tests/GuiChecks/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at@ 917c46

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 917c46 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: 11.5 KB
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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 to Principal Axis System
19
20AT_SETUP([Molecules - Rotate to PAS])
21AT_KEYWORDS([molecules rotate-to-principal-axis-system])
22
23file=test-rotated-z90.xyz
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
30
31file=test-rotated-z180.xyz
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
33AT_CHECK([chmod u+w $file], 0)
34AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
35AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
36AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
37AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
38
39file=test-rotated-z360.xyz
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
41AT_CHECK([chmod u+w $file], 0)
42AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
43AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
44AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
45AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
46
47file=test-rotated-xYz20.xyz
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
49AT_CHECK([chmod u+w $file], 0)
50AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
51AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
52AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
53AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
54
55AT_CLEANUP
56
57
58AT_SETUP([Molecules - Rotate to PAS with Undo])
59AT_XFAIL_IF([/bin/true])
60AT_KEYWORDS([molecules rotate-to-principal-axis-system undo])
61
62file=test-rotated-z90.xyz
63AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
64AT_CHECK([chmod u+w $file], 0)
65AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
66AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
67AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
68AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])
69
70file=test-rotated-z180.xyz
71AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
72AT_CHECK([chmod u+w $file], 0)
73AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
74AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
75AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
76AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])
77
78file=test-rotated-z360.xyz
79AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
80AT_CHECK([chmod u+w $file], 0)
81AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
82AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
83AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
84AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])
85
86file=test-rotated-xYz20.xyz
87AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
88AT_CHECK([chmod u+w $file], 0)
89AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
90AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
91AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
92AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
93
94AT_CLEANUP
95
96
97AT_SETUP([Molecules - Rotate to PAS with Redo])
98AT_XFAIL_IF([/bin/true])
99AT_KEYWORDS([molecules rotate-to-principal-axis-system redo])
100
101file=test-rotated-z90.xyz
102AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
103AT_CHECK([chmod u+w $file], 0)
104AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
105AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
106AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
107AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
108
109file=test-rotated-z180.xyz
110AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
111AT_CHECK([chmod u+w $file], 0)
112AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
113AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
114AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
115AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
116
117file=test-rotated-z360.xyz
118AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
119AT_CHECK([chmod u+w $file], 0)
120AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
121AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
122AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
123AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
124
125file=test-rotated-xYz20.xyz
126AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
127AT_CHECK([chmod u+w $file], 0)
128AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
129AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
130AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
131AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
132
133AT_CLEANUP
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