source: tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at@ 6253ed

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 6253ed was 6253ed, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Added license disclaimer to every testfile .at of the testsuite as well.

  • so far, there was no disclaimer on the copyright of the code.
  • Property mode set to 100644
File size: 7.4 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#
19# MoleCuilder - creates and alters molecular systems
20# Copyright (C) 2008-2012 University of Bonn
21#
22# This program is free software: you can redistribute it and/or modify
23# it under the terms of the GNU General Public License as published by
24# the Free Software Foundation, either version 3 of the License, or
25# (at your option) any later version.
26#
27# This program is distributed in the hope that it will be useful,
28# but WITHOUT ANY WARRANTY; without even the implied warranty of
29# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
30# GNU General Public License for more details.
31#
32# You should have received a copy of the GNU General Public License
33# along with this program. If not, see <http://www.gnu.org/licenses/>.
34#
35### Rotate around self
36
37AT_SETUP([Molecules - Rotate around self])
38AT_KEYWORDS([molecules rotate-around-self])
39
40file=test.xyz
41AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
42AT_CHECK([chmod u+w $file], 0)
43AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1"], 0, [stdout], [stderr])
44AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
45
46file=test.xyz
47AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
48AT_CHECK([chmod u+w $file], 0)
49AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1"], 0, [stdout], [stderr])
50AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
51
52file=test.xyz
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
54AT_CHECK([chmod u+w $file], 0)
55AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1"], 0, [stdout], [stderr])
56AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
57AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
58
59file=test.xyz
60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
61AT_CHECK([chmod u+w $file], 0)
62AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1"], 0, [stdout], [stderr])
63AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
64
65AT_CLEANUP
66
67
68AT_SETUP([Molecules - Rotate around self with Undo])
69AT_KEYWORDS([molecules rotate-around-self undo])
70
71file=test.xyz
72AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
73AT_CHECK([chmod u+w $file], 0)
74AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo], 0, [stdout], [stderr])
75AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
76
77file=test.xyz
78AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
79AT_CHECK([chmod u+w $file], 0)
80AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo], 0, [stdout], [stderr])
81AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
82
83file=test.xyz
84AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
85AT_CHECK([chmod u+w $file], 0)
86AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo], 0, [stdout], [stderr])
87AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
88
89file=test.xyz
90AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
91AT_CHECK([chmod u+w $file], 0)
92AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo], 0, [stdout], [stderr])
93AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
94
95AT_CLEANUP
96
97
98AT_SETUP([Molecules - Rotate around self with Redo])
99AT_KEYWORDS([molecules rotate-around-self redo])
100
101file=test.xyz
102AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
103AT_CHECK([chmod u+w $file], 0)
104AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
105AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
106
107file=test.xyz
108AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
109AT_CHECK([chmod u+w $file], 0)
110AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
111AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
112
113file=test.xyz
114AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
115AT_CHECK([chmod u+w $file], 0)
116AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
117AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
118AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
119
120file=test.xyz
121AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
122AT_CHECK([chmod u+w $file], 0)
123AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo --redo], 0, [stdout], [stderr])
124AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
125
126AT_CLEANUP
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