source: tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at@ eff536

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 Candidate_v1.7.0 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 eff536 was 6253ed, checked in by Frederik Heber <heber@…>, 13 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: 11.1 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### duplicating box
36
37AT_SETUP([Domain - duplicating box])
38AT_KEYWORDS([domain repeat-box])
39
40file=test.conf
41AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
42AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
43AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1], 0, [stdout], [stderr])
44AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
45AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
46AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
47AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
48
49file=test-x.conf
50AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
51AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
52AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1], 0, [stdout], [stderr])
53AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
54AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
55AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
56AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
57
58file=test-y.conf
59AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
60AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
61AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1], 0, [stdout], [stderr])
62AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
63AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
64AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
65AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
66
67file=test-z.conf
68AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
69AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
70AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2], 0, [stdout], [stderr])
71AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
72AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
73AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
74AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
75
76file=ec.data
77AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
78AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
79AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2], 0, [stdout], [stderr])
80AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
81AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
82
83AT_CLEANUP
84
85
86AT_SETUP([Domain - duplicating box with Undo])
87AT_KEYWORDS([domain repeat-box undo])
88
89file=test.conf
90AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
91AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
92AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo], 0, [stdout], [stderr])
93AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
94AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
95AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
96AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
97
98file=test-x.conf
99AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
100AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
101AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo], 0, [stdout], [stderr])
102AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
103AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
104AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
105AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
106
107file=test-y.conf
108AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
109AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
110AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo], 0, [stdout], [stderr])
111AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
112AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
113AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
114AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
115
116file=test-z.conf
117AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
118AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
119AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo], 0, [stdout], [stderr])
120AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
121AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
122AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
123AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
124
125file=ec.data
126AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
127AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
128AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --undo], 0, [stdout], [stderr])
129AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
130AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/$file], 0, [ignore], [ignore])
131
132AT_CLEANUP
133
134
135AT_SETUP([Domain - duplicating box with Redo])
136AT_KEYWORDS([domain repeat-box redo])
137
138file=test.conf
139AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
140AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
141AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo --redo], 0, [stdout], [stderr])
142AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
143AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
144AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
145AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
146
147file=test-x.conf
148AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
149AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
150AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo --redo], 0, [stdout], [stderr])
151AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
152AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
153AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
154AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
155
156file=test-y.conf
157AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
158AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
159AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo --redo], 0, [stdout], [stderr])
160AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
161AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
162AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
163AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
164
165file=test-z.conf
166AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
167AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
168AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo --redo], 0, [stdout], [stderr])
169AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
170AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
171AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
172AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
173
174file=ec.data
175AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
176AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
177AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --undo --redo], 0, [stdout], [stderr])
178AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
179AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
180
181AT_CLEANUP
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